diff --git a/.gitignore b/.gitignore index 730eb8ec2..b4f68d7e5 100644 --- a/.gitignore +++ b/.gitignore @@ -30,6 +30,8 @@ /doc/README /doc/RELEASE +/Tony + # /examples/ /examples/Makefile.in /examples/error.inp diff --git a/database/Amm.dat b/database/Amm.dat index e40c6bb20..569be7eff 100644 --- a/database/Amm.dat +++ b/database/Amm.dat @@ -4,1007 +4,1005 @@ SOLUTION_MASTER_SPECIES # -#element species alk gfw_formula element_gfw +#element species alk gfw_formula element_gfw # -H H+ -1.0 H 1.008 -H(0) H2 0 H -H(1) H+ -1.0 0 -E e- 0 0.0 0 -O H2O 0 O 16.0 -O(0) O2 0 O -O(-2) H2O 0 0 -Ca Ca+2 0 Ca 40.08 -Mg Mg+2 0 Mg 24.312 -Na Na+ 0 Na 22.9898 -K K+ 0 K 39.102 -Fe Fe+2 0 Fe 55.847 -Fe(+2) Fe+2 0 Fe -Fe(+3) Fe+3 -2.0 Fe -Mn Mn+2 0 Mn 54.938 -Mn(+2) Mn+2 0 Mn -Mn(+3) Mn+3 0 Mn -Al Al+3 0 Al 26.9815 -Ba Ba+2 0 Ba 137.34 -Sr Sr+2 0 Sr 87.62 -Si H4SiO4 0 SiO2 28.0843 -Cl Cl- 0 Cl 35.453 -C CO3-2 2.0 HCO3 12.0111 -C(+4) CO3-2 2.0 HCO3 -C(-4) CH4 0 CH4 -Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 -S SO4-2 0 SO4 32.064 -S(6) SO4-2 0 SO4 -S(-2) HS- 1.0 S -N NO3- 0 N 14.0067 -N(+5) NO3- 0 NO3 -N(+3) NO2- 0 NO2 -N(0) N2 0 N -# N(-3) NH4+ NH4 14.0067 -Amm AmmH+ 0 AmmH 17.031 -B H3BO3 0 B 10.81 -P PO4-3 2.0 P 30.9738 -F F- 0 F 18.9984 -Li Li+ 0 Li 6.939 -Br Br- 0 Br 79.904 -Zn Zn+2 0 Zn 65.37 -Cd Cd+2 0 Cd 112.4 -Pb Pb+2 0 Pb 207.19 -Cu Cu+2 0 Cu 63.546 -Cu(+2) Cu+2 0 Cu -Cu(+1) Cu+1 0 Cu +H H+ -1.0 H 1.008 +H(0) H2 0 H +H(1) H+ -1.0 H +E e- 0 0 0 +O H2O 0 O 16.0 +O(0) O2 0 O +O(-2) H2O 0 0 +Ca Ca+2 0 Ca 40.08 +Mg Mg+2 0 Mg 24.312 +Na Na+ 0 Na 22.9898 +K K+ 0 K 39.102 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2.0 Fe +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Al Al+3 0 Al 26.9815 +Ba Ba+2 0 Ba 137.34 +Sr Sr+2 0 Sr 87.62 +Si H4SiO4 0 SiO2 28.0843 +Cl Cl- 0 Cl 35.453 +C CO3-2 2.0 HCO3 12.0111 +C(+4) CO3-2 2.0 HCO3 +C(-4) CH4 0 CH4 +Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 +S SO4-2 0 SO4 32.064 +S(6) SO4-2 0 SO4 +S(-2) HS- 1.0 S +N NO3- 0 N 14.0067 +N(+5) NO3- 0 NO3 +N(+3) NO2- 0 NO2 +N(0) N2 0 N +# N(-3) NH4+ NH4 14.0067 +Amm AmmH+ 0 AmmH 17.031 +B H3BO3 0 B 10.81 +P PO4-3 2.0 P 30.9738 +F F- 0 F 18.9984 +Li Li+ 0 Li 6.939 +Br Br- 0 Br 79.904 +Zn Zn+2 0 Zn 65.37 +Cd Cd+2 0 Cd 112.4 +Pb Pb+2 0 Pb 207.19 +Cu Cu+2 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu +Cu(+1) Cu+1 0 Cu # redox-uncoupled gases -Hdg Hdg 0 Hdg 2.016 # H2 gas -Oxg Oxg 0 Oxg 32 # O2 gas -Mtg Mtg 0 Mtg 16.032 # CH4 gas +Hdg Hdg 0 Hdg 2.016 # H2 gas +Oxg Oxg 0 Oxg 32 # O2 gas +Mtg Mtg 0 Mtg 16.032 # CH4 gas Sg H2Sg 0.0 H2Sg 32.064 # H2S gas -Ntg Ntg 0 Ntg 28.0134 # N2 gas +Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES H+ = H+ - -gamma 9.0 0 - -dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 3. -# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc -# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75))) + -gamma 9.0 0 -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 + -dw 9.31e-9 838 16.315 0.809 2.376 24.01 # The dw parameters are defined in ref. 3. +# Dw(25 C) dw_T a a2 visc a3 +# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^2.353 + +# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024 +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. +# a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10) (not used in this database.) +# -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database) e- = e- H2O = H2O + -dw 2.299e-9 -254 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence -Ca+2 = Ca+2 - -gamma 5.0 0.1650 - -dw 0.793e-9 97 3.4 24.6 - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2 - -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.30 # ref. 4, CaCl2 < 6 M -Mg+2 = Mg+2 - -gamma 5.5 0.20 - -dw 0.705e-9 111 2.4 13.7 - -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 - -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 +Li+ = Li+ + -gamma 6.0 0 # The apparent volume parameters are defined in ref. 1 & 2 + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 + -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl + -dw 1.03e-9 -14 4.03 0.8341 1.679 Na+ = Na+ - -gamma 4.0 0.075 + -gamma 4.0 0.075 -gamma 4.08 0.082 # halite solubility - -dw 1.33e-9 122 1.52 3.70 - -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 -# for calculating densities (rho) when I > 3... - # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 + # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 # for densities (rho) when I > 3. -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 + -dw 1.33e-9 75 3.627 0 0.7037 K+ = K+ - -gamma 3.5 0.015 - -dw 1.96e-9 395 2.5 21 - -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 + -gamma 3.5 0.015 + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 -viscosity 0.116 -0.191 1.52e-2 1.40e-2 2.59e-2 0.9028 -Fe+2 = Fe+2 - -gamma 6.0 0 - -dw 0.719e-9 - -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 -Mn+2 = Mn+2 - -gamma 6.0 0 - -dw 0.688e-9 - -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 -Al+3 = Al+3 - -gamma 9.0 0 - -dw 0.559e-9 - -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353. -Ba+2 = Ba+2 - -gamma 5.0 0 - -gamma 4.0 0.153 # Barite solubility - -dw 0.848e-9 100 - -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 - -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 + -dw 1.96e-9 254 3.484 0 0.1964 +Mg+2 = Mg+2 + -gamma 5.5 0.20 + -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 + -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 + -dw 0.705e-9 -4 5.569 0 1.047 +Ca+2 = Ca+2 + -gamma 5.0 0.1650 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 + -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.30 # ref. 4, CaCl2 < 6 M + -dw 0.792e-9 34 5.411 0 1.046 Sr+2 = Sr+2 -gamma 5.260 0.121 - -dw 0.794e-9 161 - -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 + -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 + -dw 0.794e-9 160 0.680 0.767 1e-9 0.912 +Ba+2 = Ba+2 + -gamma 5.0 0 + -gamma 4.0 0.153 # Barite solubility + -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 + -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 + -dw 0.848e-9 174 10.53 0 3.0 +Fe+2 = Fe+2 + -gamma 6.0 0 + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 + -dw 0.719e-9 +Mn+2 = Mn+2 + -gamma 6.0 0 + -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 + -dw 0.688e-9 +Al+3 = Al+3 + -gamma 9.0 0 + -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353. + -dw 0.559e-9 H4SiO4 = H4SiO4 - -dw 1.10e-9 - -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 + -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 + -dw 1.10e-9 Cl- = Cl- - -gamma 3.5 0.015 + -gamma 3.5 0.015 -gamma 3.63 0.017 # cf. pitzer.dat - -dw 2.03e-9 194 1.6 6.9 - -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 - -viscosity 0 0 0 0 0 0 1 # the reference solute + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 + -viscosity 0 0 0 0 0 0 1 # the reference solute + -dw 2.033e-9 216 3.160 0.2071 0.7432 CO3-2 = CO3-2 -gamma 5.4 0 - -dw 0.955e-9 28.9 14.3 98.1 - -Vm 8.69 -10.2 -20.31 -0.131 4.65 0 3.75 0 -4.04e-2 0.678 - -viscosity 0 0.301 4.12e-2 1.44e-3 1.41e-2 1.364 -2.00 + -Vm 6.09 -2.78 -0.405 -5.30 5.02 0 0.169 101 -1.38e-2 0.9316 + -viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147 + -dw 0.955e-9 -103 2.246 7.13e-2 0.3686 SO4-2 = SO4-2 - -gamma 5.0 -0.04 - -dw 1.07e-9 187 2.64 22.6 - -Vm 9.379 3.26 0 -7.13 4.30 0 0 0 -3.73e-2 0 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC - -viscosity -1.83 1.907 4.8e-4 1.7e-3 -1.60e-2 4.40 -0.143 + -gamma 5.0 -0.04 + -Vm -7.77 43.17 141.1 -42.45 3.794 1.40e-2 0 100.9 -5.713e-2 1.011e-4 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC + -viscosity -0.7887 0.813 1.86e-3 1.27e-3 -1.38e-2 4.668 -9.86e-2 + -dw 1.07e-9 -109 17 NO3- = NO3- -gamma 3.0 0 - -dw 1.9e-9 184 1.85 3.85 - -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 + -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 -viscosity 8.37e-2 -0.458 1.54e-2 0.340 1.79e-2 5.02e-2 0.7381 + -dw 1.90e-9 104 1.11 AmmH+ = AmmH+ -gamma 2.5 0 - -dw 1.98e-9 312 0.95 4.53 - -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 + -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + -dw 1.98e-9 178 3.747 0 1.220 H3BO3 = H3BO3 + -Vm 7.0643 8.8547 3.5844 -3.1451 -0.20 # supcrt -dw 1.1e-9 - -Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt PO4-3 = PO4-3 - -gamma 4.0 0 - -dw 0.612e-9 - -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 + -gamma 4.0 0 + -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 + -dw 0.612e-9 F- = F- - -gamma 3.5 0 - -dw 1.46e-9 10 - -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 -Li+ = Li+ - -gamma 6.0 0 - -dw 1.03e-9 80 - -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 - -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 + -gamma 3.5 0 + -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 + -viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 + -dw 1.46e-9 -36 4.352 Br- = Br- - -gamma 3.0 0 - -dw 2.01e-9 258 - -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 + -gamma 3.0 0 + -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.820 + -dw 2.01e-9 139 2.94 0 1.304 Zn+2 = Zn+2 - -gamma 5.0 0 - -dw 0.715e-9 - -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 + -gamma 5.0 0 + -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 + -dw 0.715e-9 Cd+2 = Cd+2 - -dw 0.717e-9 - -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 + -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 + -dw 0.717e-9 Pb+2 = Pb+2 - -dw 0.945e-9 - -Vm -.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt + -Vm -0.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt + -dw 0.945e-9 Cu+2 = Cu+2 - -gamma 6.0 0 - -dw 0.733e-9 - -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 + -gamma 6.0 0 + -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 + -dw 0.733e-9 # redox-uncoupled gases Hdg = Hdg # H2 - -dw 5.13e-9 - -Vm 6.52 0.78 0.12 # supcrt + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 Oxg = Oxg # O2 - -dw 2.35e-9 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 Mtg = Mtg # CH4 - -dw 1.85e-9 - -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 Ntg = Ntg # N2 - -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 -Vm 7 # Pray et al., 1952, IEC 44. 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 H2Sg = H2Sg # H2S - -dw 2.1e-9 - -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 # aqueous species H2O = OH- + H+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 -gamma 3.5 0 - -dw 5.27e-9 548 0.52 1e-10 - -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 + -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH + -dw 5.27e-9 478 0.8695 2 H2O = O2 + 4 H+ + 4 e- - -log_k -86.08 + -log_k -86.08 -delta_h 134.79 kcal - -dw 2.35e-9 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 2 H+ + 2 e- = H2 - -log_k -3.15 + -log_k -3.15 -delta_h -1.759 kcal - -dw 5.13e-9 - -Vm 6.52 0.78 0.12 # supcrt + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 H+ + Cl- = HCl -log_k -0.5 -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50°C -gamma 0 0.4256 -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 CO3-2 + H+ = HCO3- - -log_k 10.329 - -delta_h -3.561 kcal + -log_k 10.329; -delta_h -3.561 kcal -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 - -gamma 5.4 0 - -dw 1.18e-9 -182 0.351 -4.94 - -Vm 9.03 -7.03e-2 -13.38 0 2.05 0 0 128 0 0.8242 - -dw 1.18e-9 -182 0.351 -4.94 - -viscosity 0 0.117 -2.91e-2 0 0 0 0.896 + -gamma 5.4 0 + -Vm 10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144 + -viscosity -0.6 1.366 -1.216e-2 0e-2 3.139e-2 -1.135 1.253 + -dw 1.18e-9 -190 11.386 CO3-2 + 2 H+ = CO2 + H2O - -log_k 16.681 - -delta_h -5.738 kcal - -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 - -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 - -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 - -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 + -log_k 16.681 + -delta_h -5.738 kcal + -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 + -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T - -log_k -1.8 + -log_k -1.8 -analytical_expression 8.68 -0.0103 -2190 - -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 - -Vm 14.58 1.84 4.14 -2.46 -3.20 + -Vm 14.58 1.84 4.14 -2.46 -3.20 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O - -log_k 41.071 + -log_k 41.071 -delta_h -61.039 kcal - -dw 1.85e-9 - -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm .01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 SO4-2 + H+ = HSO4- - -log_k 1.988 - -delta_h 3.85 kcal - -analytic -56.889 0.006473 2307.9 19.8858 - -dw 1.33e-9 - -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -log_k 1.988; -delta_h 3.85 kcal + -analytic -56.889 0.006473 2307.9 19.8858 + -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -viscosity 0.5 -6.97e-2 6.07e-2 1e-5 -0.1333 0.4865 0.7987 + -dw 1.22e-9 1000 15.0 2.861 HS- = S-2 + H+ - -log_k -12.918 - -delta_h 12.1 kcal - -gamma 5.0 0 - -dw 0.731e-9 + -log_k -12.918 + -delta_h 12.1 kcal + -gamma 5.0 0 + -dw 0.731e-9 SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O - -log_k 33.65 + -log_k 33.65 -delta_h -60.140 kcal - -gamma 3.5 0 - -dw 1.73e-9 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt + -dw 1.73e-9 HS- + H+ = H2S - -log_k 6.994 - -delta_h -5.30 kcal + -log_k 6.994; -delta_h -5.30 kcal -analytical -11.17 0.02386 3279.0 - -dw 2.1e-9 - -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 2H2S = (H2S)2 # activity correction for H2S solubility at high P, T -analytical_expression 10.227 -0.01384 -2200 - -dw 2.1e-9 - -Vm 36.41 -71.95 0 0 2.58 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 H2Sg = HSg- + H+ - -log_k -6.994 - -delta_h 5.30 kcal + -log_k -6.994; -delta_h 5.30 kcal -analytical_expression 11.17 -0.02386 -3279.0 - -gamma 3.5 0 - -dw 1.73e-9 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt + -dw 1.73e-9 2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T -analytical_expression 10.227 -0.01384 -2200 - -dw 2.1e-9 - -Vm 36.41 -71.95 0 0 2.58 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 NO3- + 2 H+ + 2 e- = NO2- + H2O - -log_k 28.570 + -log_k 28.570 -delta_h -43.760 kcal - -gamma 3.0 0 - -dw 1.91e-9 - -Vm 5.5864 5.8590 3.4472 -3.0212 1.1847 # supcrt + -gamma 3.0 0 + -Vm 5.5864 5.8590 3.4472 -3.0212 1.1847 # supcrt + -dw 1.91e-9 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O - -log_k 207.08 - -delta_h -312.130 kcal - -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 - -Vm 7 # Pray et al., 1952, IEC 44. 1146 + -log_k 207.08 + -delta_h -312.130 kcal + -Vm 7 # Pray et al., 1952, IEC 44. 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 AmmH+ = Amm + H+ - -log_k -9.252 - -delta_h 12.48 kcal + -log_k -9.252 + -delta_h 12.48 kcal -analytic 0.6322 -0.001225 -2835.76 - -dw 2.28e-9 - -Vm 6.69 2.8 3.58 -2.88 1.43 + -Vm 6.69 2.8 3.58 -2.88 1.43 -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 + -dw 2.28e-9 #NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O -# -log_k 119.077 -# -delta_h -187.055 kcal -# -gamma 2.5 0 -# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 +# -log_k 119.077 +# -delta_h -187.055 kcal +# -gamma 2.5 0 +# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 AmmH+ + SO4-2 = AmmHSO4- - -log_k 1.11; -delta_h 13.2 kcal - -gamma 5 -0.163 - -Vm 13.56 0 -31.15 0 0 0 11.20 0 -0.1287 1 - -dw 1.1e-9 400 1.85 200 - -viscosity 0.262 0 0 9.49e-2 3.81e-2 0.438 0.507 + -gamma 6.54 -0.08 + -log_k 1.106; -delta_h 4.30 kcal # 1.1311278E+01 kcal + -Vm 11.35 0 -7.6971 0 3.531 0 7.608 0 0 0.410 + -viscosity 0.424 -0.641 0.108 7.3e-3 -3.39e-2 1.724 0.758 + -dw 1.35e-9 500 12.50 3.0 H3BO3 = H2BO3- + H+ - -log_k -9.24 - -delta_h 3.224 kcal + -log_k -9.24 + -delta_h 3.224 kcal H3BO3 + F- = BF(OH)3- - -log_k -0.4 - -delta_h 1.850 kcal + -log_k -0.4 + -delta_h 1.850 kcal H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O - -log_k 7.63 - -delta_h 1.618 kcal + -log_k 7.63 + -delta_h 1.618 kcal H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O - -log_k 13.67 - -delta_h -1.614 kcal + -log_k 13.67 + -delta_h -1.614 kcal H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O - -log_k 20.28 - -delta_h -1.846 kcal + -log_k 20.28 + -delta_h -1.846 kcal PO4-3 + H+ = HPO4-2 - -log_k 12.346 - -delta_h -3.530 kcal - -gamma 5.0 0 + -log_k 12.346 + -delta_h -3.530 kcal + -gamma 5.0 0 -dw 0.69e-9 - -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 + -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 PO4-3 + 2 H+ = H2PO4- - -log_k 19.553 - -delta_h -4.520 kcal - -gamma 5.4 0 - -dw 0.846e-9 - -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 + -log_k 19.553 + -delta_h -4.520 kcal + -gamma 5.4 0 + -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 + -dw 0.846e-9 PO4-3 + 3H+ = H3PO4 - log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 - delta_h -10.1 kJ - -Vm 7.47 12.4 6.29 -3.29 0 + log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 + delta_h -10.1 kJ + -Vm 7.47 12.4 6.29 -3.29 0 H+ + F- = HF - -log_k 3.18 - -delta_h 3.18 kcal - -analytic -2.033 0.012645 429.01 - -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt + -log_k 3.18 + -delta_h 3.18 kcal + -analytic -2.033 0.012645 429.01 + -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt H+ + 2 F- = HF2- - -log_k 3.76 - -delta_h 4.550 kcal - -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt + -log_k 3.76 + -delta_h 4.550 kcal + -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt Ca+2 + H2O = CaOH+ + H+ - -log_k -12.78 + -log_k -12.78 Ca+2 + CO3-2 = CaCO3 - -log_k 3.224 - -delta_h 3.545 kcal - -analytic -1228.732 -0.299440 35512.75 485.818 - -dw 4.46e-10 # complexes: calc'd with the Pikal formula - -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt + -log_k 3.224; -delta_h 3.545 kcal + -analytic -1228.732 -0.299440 35512.75 485.818 + -dw 4.46e-10 # complexes: calc'd with the Pikal formula + -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt Ca+2 + CO3-2 + H+ = CaHCO3+ - -log_k 11.435 - -delta_h -0.871 kcal - -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 - -gamma 6.0 0 - -dw 5.06e-10 - -Vm 3.1911 .0104 5.7459 -2.7794 .3084 5.4 # supcrt + -log_k 11.435; -delta_h -0.871 kcal + -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 + -gamma 6.0 0 + -Vm 3.1911 .0104 5.7459 -2.7794 .3084 5.4 # supcrt + -dw 5.06e-10 Ca+2 + SO4-2 = CaSO4 - -log_k 2.25 - -delta_h 1.325 kcal + -log_k 2.25 + -delta_h 1.325 kcal -dw 4.71e-10 - -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # supcrt + -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # supcrt Ca+2 + HSO4- = CaHSO4+ - -log_k 1.08 + -log_k 1.08 Ca+2 + PO4-3 = CaPO4- - -log_k 6.459 - -delta_h 3.10 kcal - -gamma 5.4 0.0 + -log_k 6.459 + -delta_h 3.10 kcal + -gamma 5.4 0.0 Ca+2 + HPO4-2 = CaHPO4 - -log_k 2.739 + -log_k 2.739 -delta_h 3.3 kcal Ca+2 + H2PO4- = CaH2PO4+ - -log_k 1.408 + -log_k 1.408 -delta_h 3.4 kcal - -gamma 5.4 0.0 + -gamma 5.4 0.0 # Ca+2 + F- = CaF+ # -log_k 0.94 # -delta_h 4.120 kcal - # -gamma 5.5 0.0 - # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt + # -gamma 5.5 0.0 + # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt Mg+2 + H2O = MgOH+ + H+ - -log_k -11.44 + -log_k -11.44 -delta_h 15.952 kcal - -gamma 6.5 0 + -gamma 6.5 0 Mg+2 + CO3-2 = MgCO3 - -log_k 2.98 - -delta_h 2.713 kcal - -analytic 0.9910 0.00667 - -dw 4.21e-10 - -Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt + -log_k 2.98 + -delta_h 2.713 kcal + -analytic 0.9910 0.00667 + -Vm -0.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt + -dw 4.21e-10 Mg+2 + H+ + CO3-2 = MgHCO3+ - -log_k 11.399 + -log_k 11.399 -delta_h -2.771 kcal - -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 - -gamma 4.0 0 - -dw 4.78e-10 - -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt + -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 + -gamma 4.0 0 + -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt + -dw 4.78e-10 Mg+2 + SO4-2 = MgSO4 - -log_k 2.42; -delta_h 19.0 kJ - -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -gamma 0 0.20 - -Vm 13.18 -25.67 -21.23 0 0.800 0 0 0 0 0 - -dw 4.45e-10 - -viscosity -0.590 0.768 -3.8e-4 0.283 1.1e-3 1.09 0 + -gamma 0 0.20 + -log_k 2.42; -delta_h 19.0 kJ + -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm 14.19 -24.43 -30.57 0 1.194 0 0 0 0 0 + -viscosity -0.5787 0.8305 0 0.2147 -1.06e-4 1.202 0 + -dw 4.45e-10 SO4-2 + MgSO4 = Mg(SO4)2-2 - -log_k 0.52; -delta_h -13.6 kJ - -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -gamma 7 0.047 - -Vm 12.725 -28.73 0.219 0 -0.264 0 23.44 0 0.213 5.1e-2 - -Dw 1e-9 -2926 6.10e-2 -5.41 - -viscosity -0.162 9.6e-4 -4.65e-2 0.179 1.56e-2 1.66 0 + -gamma 7 0.047 + -log_k 0.52; -delta_h -13.6 kJ + -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm 27.34 -30 -26.79 0 1.75e-2 0 0.4148 -0.6003 0 0 + -viscosity -6.34e-2 5e-4 -5.09e-2 0.1974 1.65e-2 1.568 0 + -dw 0.99e-9 -200 17 4 1.1758 Mg+2 + PO4-3 = MgPO4- - -log_k 6.589 - -delta_h 3.10 kcal - -gamma 5.4 0 + -log_k 6.589 + -delta_h 3.10 kcal + -gamma 5.4 0 Mg+2 + HPO4-2 = MgHPO4 - -log_k 2.87 + -log_k 2.87 -delta_h 3.3 kcal Mg+2 + H2PO4- = MgH2PO4+ - -log_k 1.513 + -log_k 1.513 -delta_h 3.4 kcal - -gamma 5.4 0 + -gamma 5.4 0 Mg+2 + F- = MgF+ - -log_k 1.82 - -delta_h 3.20 kcal - -gamma 4.5 0 - -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt + -log_k 1.82 + -delta_h 3.20 kcal + -gamma 4.5 0 + -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt Na+ + OH- = NaOH - -log_k -10 # remove this complex -# Na+ + CO3-2 = NaCO3- # the CO3-2 cmplx is not necessary for the SC - # -log_k 1.27 - # -delta_h 8.91 kcal - # -dw 1.2e-9 -400 1e-10 1e-10 - # -Vm 3.812 0.196 20.0 -9.60 3.02 1e-5 2.65 0 2.54e-2 1 - # -viscosity 0.104 -1.65 0.169 8.66e-2 2.60e-2 1.76 -0.90 + -log_k -10 # remove this complex Na+ + HCO3- = NaHCO3 - -log_k -0.18; -delta_h 27 kJ - -analytical_expression 0.1 -6.111e-3 -1600 2.794 # optimized with data in Appelo, 2015, Appl. Geochem. 55, 62–71. - -gamma 0 0.23 - -dw 6.73e-10 -400 1e-10 1e-10 - -Vm 9 -6 - -viscosity 0 0 0 0.1 3e-2 + -log_k -0.06; -delta_h 23 kJ + -gamma 0 0.1 + -Vm 7.95 0 0 0 0.609 + -viscosity -4e-2 -2.717 1.67e-5 + -dw 6.73e-10 Na+ + SO4-2 = NaSO4- - -log_k 0.6; -delta_h -14.4 kJ - -analytical_expression -7.99 1.637e-2 0 0 3.29e5 # mirabilite/thenardite solubilities, 0 - 200 oC - -gamma 0 0 - -Vm 9.993 -8.75 0 -2.95 2.59 0 8.40 0 -1.82e-2 0.672 - -dw 1.183e-9 438 1e-10 1e-10 - -viscosity 7.94e-2 6.96e-2 1.51e-2 7.62e-2 2.84e-2 1.74 0.120 + -gamma 5.5 0 + -log_k 0.6; -delta_h -14.4 kJ + -analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC + -Vm 1e-5 20.45 0 -3.75 2.433 0 6.106 0 -1.05e-2 0.6604 + -viscosity -1.045 1.215 2.32e-4 4.82e-2 2.67e-2 1.634 0 + -dw 1.13e-9 -98 13.13 0.627 0.6047 Na+ + HPO4-2 = NaHPO4- - -log_k 0.29 - -gamma 5.4 0 - -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 Na+ + F- = NaF - -log_k -0.24 - -Vm 2.7483 -1.0708 6.1709 -2.7347 -.030 # supcrt + -log_k -0.24 + -Vm 2.7483 -1.0708 6.1709 -2.7347 -.030 # supcrt +K+ + HCO3- = KHCO3 + -log_k -0.35; -delta_h 12 kJ + -gamma 0 9.4e-3 + -Vm 9.48 0 0 0 -0.542 + -viscosity 0.7 -1.289 9e-2 K+ + SO4-2 = KSO4- - -log_k 0.6; -delta_h -10.4 kJ - -analytical_expression -4.022 8.217e-3 0 0 1.90e5 # arcanite solubility, 0 - 200 oC - -gamma 0 8.3e-3 - -Vm 8.942 -5.05 -15.03 0 3.61 0 25.14 0 -5.06e-2 0.166 - -dw 5.11e-10 1694 -0.587 -4.43 - -viscosity -2.71 3.09 6e-4 -0.629 9.38e-2 0.778 0.975 + -gamma 5.4 0.19 + -log_k 0.6; -delta_h -10.4 kJ + -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC + -Vm 1e-5 -30 -113.5 21.88 1.5 0 114.0 0 -0.1241 2.281e-2 + -viscosity -0.4572 0.7833 7e-4 -1.014 4.60e-3 0.5757 -0.224 + -dw 0.85e-9 200 10.66 0 1.80 K+ + HPO4-2 = KHPO4- - -log_k 0.29 - -gamma 5.4 0 - -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 Fe+2 + H2O = FeOH+ + H+ - -log_k -9.5 - -delta_h 13.20 kcal - -gamma 5.0 0 -Fe+2 + 3H2O = Fe(OH)3- + 3H+ + -log_k -9.5 + -delta_h 13.20 kcal + -gamma 5.0 0 +Fe+2 + 3H2O = Fe(OH)3- + 3H+ -log_k -31.0 -delta_h 30.3 kcal -gamma 5.0 0 Fe+2 + Cl- = FeCl+ - -log_k 0.14 + -log_k 0.14 Fe+2 + CO3-2 = FeCO3 - -log_k 4.38 + -log_k 4.38 Fe+2 + HCO3- = FeHCO3+ - -log_k 2.0 + -log_k 2.0 Fe+2 + SO4-2 = FeSO4 - -log_k 2.25 - -delta_h 3.230 kcal - -Vm -13 0 123 + -log_k 2.25 + -delta_h 3.230 kcal + -Vm -13 0 123 Fe+2 + HSO4- = FeHSO4+ - -log_k 1.08 + -log_k 1.08 Fe+2 + 2HS- = Fe(HS)2 - -log_k 8.95 + -log_k 8.95 Fe+2 + 3HS- = Fe(HS)3- - -log_k 10.987 + -log_k 10.987 Fe+2 + HPO4-2 = FeHPO4 - -log_k 3.6 + -log_k 3.6 Fe+2 + H2PO4- = FeH2PO4+ - -log_k 2.7 - -gamma 5.4 0 + -log_k 2.7 + -gamma 5.4 0 Fe+2 + F- = FeF+ - -log_k 1.0 + -log_k 1.0 Fe+2 = Fe+3 + e- - -log_k -13.02 - -delta_h 9.680 kcal - -gamma 9.0 0 + -log_k -13.02 + -delta_h 9.680 kcal + -gamma 9.0 0 Fe+3 + H2O = FeOH+2 + H+ - -log_k -2.19 - -delta_h 10.4 kcal - -gamma 5.0 0 + -log_k -2.19 + -delta_h 10.4 kcal + -gamma 5.0 0 Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ - -log_k -5.67 - -delta_h 17.1 kcal - -gamma 5.4 0 + -log_k -5.67 + -delta_h 17.1 kcal + -gamma 5.4 0 Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ - -log_k -12.56 - -delta_h 24.8 kcal + -log_k -12.56 + -delta_h 24.8 kcal Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ - -log_k -21.6 - -delta_h 31.9 kcal - -gamma 5.4 0 -Fe+2 + 2H2O = Fe(OH)2 + 2H+ + -log_k -21.6 + -delta_h 31.9 kcal + -gamma 5.4 0 +Fe+2 + 2H2O = Fe(OH)2 + 2H+ -log_k -20.57 - -delta_h 28.565 kcal + -delta_h 28.565 kcal 2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ - -log_k -2.95 - -delta_h 13.5 kcal + -log_k -2.95 + -delta_h 13.5 kcal 3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ - -log_k -6.3 - -delta_h 14.3 kcal + -log_k -6.3 + -delta_h 14.3 kcal Fe+3 + Cl- = FeCl+2 - -log_k 1.48 - -delta_h 5.6 kcal - -gamma 5.0 0 + -log_k 1.48 + -delta_h 5.6 kcal + -gamma 5.0 0 Fe+3 + 2 Cl- = FeCl2+ - -log_k 2.13 - -gamma 5.0 0 + -log_k 2.13 + -gamma 5.0 0 Fe+3 + 3 Cl- = FeCl3 - -log_k 1.13 + -log_k 1.13 Fe+3 + SO4-2 = FeSO4+ - -log_k 4.04 - -delta_h 3.91 kcal - -gamma 5.0 0 + -log_k 4.04 + -delta_h 3.91 kcal + -gamma 5.0 0 Fe+3 + HSO4- = FeHSO4+2 - -log_k 2.48 + -log_k 2.48 Fe+3 + 2 SO4-2 = Fe(SO4)2- - -log_k 5.38 - -delta_h 4.60 kcal + -log_k 5.38 + -delta_h 4.60 kcal Fe+3 + HPO4-2 = FeHPO4+ - -log_k 5.43 - -delta_h 5.76 kcal - -gamma 5.0 0 + -log_k 5.43 + -delta_h 5.76 kcal + -gamma 5.0 0 Fe+3 + H2PO4- = FeH2PO4+2 - -log_k 5.43 - -gamma 5.4 0 + -log_k 5.43 + -gamma 5.4 0 Fe+3 + F- = FeF+2 - -log_k 6.2 - -delta_h 2.7 kcal - -gamma 5.0 0 + -log_k 6.2 + -delta_h 2.7 kcal + -gamma 5.0 0 Fe+3 + 2 F- = FeF2+ - -log_k 10.8 - -delta_h 4.8 kcal - -gamma 5.0 0 + -log_k 10.8 + -delta_h 4.8 kcal + -gamma 5.0 0 Fe+3 + 3 F- = FeF3 - -log_k 14.0 - -delta_h 5.4 kcal + -log_k 14.0 + -delta_h 5.4 kcal Mn+2 + H2O = MnOH+ + H+ - -log_k -10.59 - -delta_h 14.40 kcal - -gamma 5.0 0 -Mn+2 + 3H2O = Mn(OH)3- + 3H+ + -log_k -10.59 + -delta_h 14.40 kcal + -gamma 5.0 0 +Mn+2 + 3H2O = Mn(OH)3- + 3H+ -log_k -34.8 - -gamma 5.0 0 + -gamma 5.0 0 Mn+2 + Cl- = MnCl+ - -log_k 0.61 - -gamma 5.0 0 - -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 + -log_k 0.61 + -gamma 5.0 0 + -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 Mn+2 + 2 Cl- = MnCl2 - -log_k 0.25 - -Vm 1e-5 0 144 + -log_k 0.25 + -Vm 1e-5 0 144 Mn+2 + 3 Cl- = MnCl3- - -log_k -0.31 - -gamma 5.0 0 - -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 + -log_k -0.31 + -gamma 5.0 0 + -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 Mn+2 + CO3-2 = MnCO3 - -log_k 4.9 + -log_k 4.9 Mn+2 + HCO3- = MnHCO3+ - -log_k 1.95 - -gamma 5.0 0 + -log_k 1.95 + -gamma 5.0 0 Mn+2 + SO4-2 = MnSO4 - -log_k 2.25 - -delta_h 3.370 kcal - -Vm -1.31 -1.83 62.3 -2.7 + -log_k 2.25 + -delta_h 3.370 kcal + -Vm -1.31 -1.83 62.3 -2.7 Mn+2 + 2 NO3- = Mn(NO3)2 - -log_k 0.6 - -delta_h -0.396 kcal - -Vm 6.16 0 29.4 0 0.9 + -log_k 0.6 + -delta_h -0.396 kcal + -Vm 6.16 0 29.4 0 0.9 Mn+2 + F- = MnF+ - -log_k 0.84 - -gamma 5.0 0 + -log_k 0.84 + -gamma 5.0 0 Mn+2 = Mn+3 + e- - -log_k -25.51 - -delta_h 25.80 kcal - -gamma 9.0 0 + -log_k -25.51 + -delta_h 25.80 kcal + -gamma 9.0 0 Al+3 + H2O = AlOH+2 + H+ - -log_k -5.0 - -delta_h 11.49 kcal - -analytic -38.253 0.0 -656.27 14.327 - -gamma 5.4 0 - -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353. + -log_k -5.0 + -delta_h 11.49 kcal + -analytic -38.253 0.0 -656.27 14.327 + -gamma 5.4 0 + -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353. Al+3 + 2 H2O = Al(OH)2+ + 2 H+ - -log_k -10.1 - -delta_h 26.90 kcal - -gamma 5.4 0 - -analytic 88.50 0.0 -9391.6 -27.121 + -log_k -10.1 + -delta_h 26.90 kcal + -gamma 5.4 0 + -analytic 88.50 0.0 -9391.6 -27.121 Al+3 + 3 H2O = Al(OH)3 + 3 H+ - -log_k -16.9 - -delta_h 39.89 kcal - -analytic 226.374 0.0 -18247.8 -73.597 + -log_k -16.9 + -delta_h 39.89 kcal + -analytic 226.374 0.0 -18247.8 -73.597 Al+3 + 4 H2O = Al(OH)4- + 4 H+ - -log_k -22.7 - -delta_h 42.30 kcal - -analytic 51.578 0.0 -11168.9 -14.865 - -gamma 4.5 0 + -log_k -22.7 + -delta_h 42.30 kcal + -analytic 51.578 0.0 -11168.9 -14.865 + -gamma 4.5 0 -dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959 Al+3 + SO4-2 = AlSO4+ - -log_k 3.5 + -log_k 3.5 -delta_h 2.29 kcal - -gamma 4.5 0 + -gamma 4.5 0 Al+3 + 2SO4-2 = Al(SO4)2- - -log_k 5.0 + -log_k 5.0 -delta_h 3.11 kcal - -gamma 4.5 0 + -gamma 4.5 0 Al+3 + HSO4- = AlHSO4+2 - -log_k 0.46 + -log_k 0.46 Al+3 + F- = AlF+2 - -log_k 7.0 - -delta_h 1.060 kcal - -gamma 5.4 0 + -log_k 7.0 + -delta_h 1.060 kcal + -gamma 5.4 0 Al+3 + 2 F- = AlF2+ - -log_k 12.7 - -delta_h 1.980 kcal - -gamma 5.4 0 + -log_k 12.7 + -delta_h 1.980 kcal + -gamma 5.4 0 Al+3 + 3 F- = AlF3 - -log_k 16.8 - -delta_h 2.160 kcal + -log_k 16.8 + -delta_h 2.160 kcal Al+3 + 4 F- = AlF4- - -log_k 19.4 - -delta_h 2.20 kcal - -gamma 4.5 0 + -log_k 19.4 + -delta_h 2.20 kcal + -gamma 4.5 0 # Al+3 + 5 F- = AlF5-2 - # log_k 20.6 - # delta_h 1.840 kcal + # log_k 20.6 + # delta_h 1.840 kcal # Al+3 + 6 F- = AlF6-3 - # log_k 20.6 + # log_k 20.6 # delta_h -1.670 kcal H4SiO4 = H3SiO4- + H+ - -log_k -9.83 - -delta_h 6.12 kcal - -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 - -gamma 4 0 - -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1 + -log_k -9.83 + -delta_h 6.12 kcal + -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 + -gamma 4 0 + -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1 H4SiO4 = H2SiO4-2 + 2 H+ - -log_k -23.0 - -delta_h 17.6 kcal - -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 - -gamma 5.4 0 + -log_k -23.0 + -delta_h 17.6 kcal + -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 + -gamma 5.4 0 H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O - -log_k 30.18 + -log_k 30.18 -delta_h -16.260 kcal - -gamma 5.0 0 - -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt + -gamma 5.0 0 + -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt Ba+2 + H2O = BaOH+ + H+ - -log_k -13.47 - -gamma 5.0 0 + -log_k -13.47 + -gamma 5.0 0 Ba+2 + CO3-2 = BaCO3 - -log_k 2.71 - -delta_h 3.55 kcal - -analytic 0.113 0.008721 - -Vm .2907 -7.0717 8.5295 -2.4867 -.0300 # supcrt + -log_k 2.71 + -delta_h 3.55 kcal + -analytic 0.113 0.008721 + -Vm .2907 -7.0717 8.5295 -2.4867 -.0300 # supcrt Ba+2 + HCO3- = BaHCO3+ - -log_k 0.982 + -log_k 0.982 -delta_h 5.56 kcal - -analytic -3.0938 0.013669 + -analytic -3.0938 0.013669 Ba+2 + SO4-2 = BaSO4 - -log_k 2.7 + -log_k 2.7 Sr+2 + H2O = SrOH+ + H+ - -log_k -13.29 - -gamma 5.0 0 + -log_k -13.29 + -gamma 5.0 0 Sr+2 + CO3-2 + H+ = SrHCO3+ - -log_k 11.509 - -delta_h 2.489 kcal - -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 - -gamma 5.4 0 + -log_k 11.509 + -delta_h 2.489 kcal + -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 Sr+2 + CO3-2 = SrCO3 - -log_k 2.81 - -delta_h 5.22 kcal - -analytic -1.019 0.012826 - -Vm -.1787 -8.2177 8.9799 -2.4393 -.0300 # supcrt + -log_k 2.81 + -delta_h 5.22 kcal + -analytic -1.019 0.012826 + -Vm -.1787 -8.2177 8.9799 -2.4393 -.0300 # supcrt Sr+2 + SO4-2 = SrSO4 - -log_k 2.29 - -delta_h 2.08 kcal - -Vm 6.7910 -.9666 6.1300 -2.7390 -.0010 # celestite solubility + -log_k 2.29 + -delta_h 2.08 kcal + -Vm 6.7910 -.9666 6.1300 -2.7390 -.0010 # celestite solubility Li+ + SO4-2 = LiSO4- - -log_k 0.64 - -gamma 5.0 0 + -log_k 0.64 + -gamma 5.0 0 Cu+2 + e- = Cu+ - -log_k 2.72 - -delta_h 1.65 kcal - -gamma 2.5 0 + -log_k 2.72 + -delta_h 1.65 kcal + -gamma 2.5 0 Cu+ + 2Cl- = CuCl2- - -log_k 5.50 + -log_k 5.50 -delta_h -0.42 kcal -gamma 4.0 0 Cu+ + 3Cl- = CuCl3-2 - -log_k 5.70 + -log_k 5.70 -delta_h 0.26 kcal - -gamma 5.0 0.0 -Cu+2 + CO3-2 = CuCO3 - -log_k 6.73 -Cu+2 + 2CO3-2 = Cu(CO3)2-2 - -log_k 9.83 + -gamma 5.0 0.0 +Cu+2 + CO3-2 = CuCO3 + -log_k 6.73 +Cu+2 + 2CO3-2 = Cu(CO3)2-2 + -log_k 9.83 Cu+2 + HCO3- = CuHCO3+ - -log_k 2.7 -Cu+2 + Cl- = CuCl+ - -log_k 0.43 + -log_k 2.7 +Cu+2 + Cl- = CuCl+ + -log_k 0.43 -delta_h 8.65 kcal -gamma 4.0 0 - -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 -Cu+2 + 2Cl- = CuCl2 - -log_k 0.16 + -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 +Cu+2 + 2Cl- = CuCl2 + -log_k 0.16 -delta_h 10.56 kcal - -Vm 26.8 0 -136 + -Vm 26.8 0 -136 Cu+2 + 3Cl- = CuCl3- - -log_k -2.29 + -log_k -2.29 -delta_h 13.69 kcal -gamma 4.0 0 Cu+2 + 4Cl- = CuCl4-2 - -log_k -4.59 + -log_k -4.59 -delta_h 17.78 kcal -gamma 5.0 0 -Cu+2 + F- = CuF+ - -log_k 1.26 +Cu+2 + F- = CuF+ + -log_k 1.26 -delta_h 1.62 kcal Cu+2 + H2O = CuOH+ + H+ - -log_k -8.0 - -gamma 4.0 0 + -log_k -8.0 + -gamma 4.0 0 Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ - -log_k -13.68 + -log_k -13.68 Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ - -log_k -26.9 + -log_k -26.9 Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ - -log_k -39.6 -2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ + -log_k -39.6 +2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ -log_k -10.359 -delta_h 17.539 kcal -analytical 2.497 0.0 -3833.0 Cu+2 + SO4-2 = CuSO4 - -log_k 2.31 - -delta_h 1.220 kcal - -Vm 5.21 0 -14.6 + -log_k 2.31 + -delta_h 1.220 kcal + -Vm 5.21 0 -14.6 Cu+2 + 3HS- = Cu(HS)3- -log_k 25.9 Zn+2 + H2O = ZnOH+ + H+ - -log_k -8.96 + -log_k -8.96 -delta_h 13.4 kcal Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ - -log_k -16.9 + -log_k -16.9 Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ - -log_k -28.4 + -log_k -28.4 Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ - -log_k -41.2 + -log_k -41.2 Zn+2 + Cl- = ZnCl+ - -log_k 0.43 + -log_k 0.43 -delta_h 7.79 kcal -gamma 4.0 0 - -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 + -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 Zn+2 + 2 Cl- = ZnCl2 - -log_k 0.45 + -log_k 0.45 -delta_h 8.5 kcal - -Vm -10.1 4.57 241 -2.97 -1e-3 + -Vm -10.1 4.57 241 -2.97 -1e-3 Zn+2 + 3Cl- = ZnCl3- - -log_k 0.5 + -log_k 0.5 -delta_h 9.56 kcal -gamma 4.0 0 - -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 + -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 Zn+2 + 4Cl- = ZnCl4-2 - -log_k 0.2 + -log_k 0.2 -delta_h 10.96 kcal -gamma 5.0 0 - -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 -Zn+2 + H2O + Cl- = ZnOHCl + H+ - -log_k -7.48 + -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 +Zn+2 + H2O + Cl- = ZnOHCl + H+ + -log_k -7.48 Zn+2 + 2HS- = Zn(HS)2 -log_k 14.94 Zn+2 + 3HS- = Zn(HS)3- - -log_k 16.1 + -log_k 16.1 Zn+2 + CO3-2 = ZnCO3 - -log_k 5.3 + -log_k 5.3 Zn+2 + 2CO3-2 = Zn(CO3)2-2 - -log_k 9.63 + -log_k 9.63 Zn+2 + HCO3- = ZnHCO3+ - -log_k 2.1 + -log_k 2.1 Zn+2 + SO4-2 = ZnSO4 - -log_k 2.37 + -log_k 2.37 -delta_h 1.36 kcal - -Vm 2.51 0 18.8 + -Vm 2.51 0 18.8 Zn+2 + 2SO4-2 = Zn(SO4)2-2 - -log_k 3.28 - -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 -Zn+2 + Br- = ZnBr+ + -log_k 3.28 + -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 +Zn+2 + Br- = ZnBr+ -log_k -0.58 Zn+2 + 2Br- = ZnBr2 - -log_k -0.98 -Zn+2 + F- = ZnF+ + -log_k -0.98 +Zn+2 + F- = ZnF+ -log_k 1.15 -delta_h 2.22 kcal Cd+2 + H2O = CdOH+ + H+ - -log_k -10.08 + -log_k -10.08 -delta_h 13.1 kcal Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ - -log_k -20.35 + -log_k -20.35 Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ - -log_k -33.3 + -log_k -33.3 Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ - -log_k -47.35 -2Cd+2 + H2O = Cd2OH+3 + H+ + -log_k -47.35 +2Cd+2 + H2O = Cd2OH+3 + H+ -log_k -9.39 -delta_h 10.9 kcal -Cd+2 + H2O + Cl- = CdOHCl + H+ +Cd+2 + H2O + Cl- = CdOHCl + H+ -log_k -7.404 -delta_h 4.355 kcal Cd+2 + NO3- = CdNO3+ -log_k 0.4 -delta_h -5.2 kcal - -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 + -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 Cd+2 + Cl- = CdCl+ - -log_k 1.98 + -log_k 1.98 -delta_h 0.59 kcal - -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 + -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 Cd+2 + 2 Cl- = CdCl2 - -log_k 2.6 + -log_k 2.6 -delta_h 1.24 kcal - -Vm 5.53 + -Vm 5.53 Cd+2 + 3 Cl- = CdCl3- - -log_k 2.4 + -log_k 2.4 -delta_h 3.9 kcal - -Vm 4.6 0 83.9 0 0 0 0 0 0 1 + -Vm 4.6 0 83.9 0 0 0 0 0 0 1 Cd+2 + CO3-2 = CdCO3 - -log_k 2.9 + -log_k 2.9 Cd+2 + 2CO3-2 = Cd(CO3)2-2 - -log_k 6.4 + -log_k 6.4 Cd+2 + HCO3- = CdHCO3+ - -log_k 1.5 + -log_k 1.5 Cd+2 + SO4-2 = CdSO4 - -log_k 2.46 + -log_k 2.46 -delta_h 1.08 kcal - -Vm 10.4 0 57.9 + -Vm 10.4 0 57.9 Cd+2 + 2SO4-2 = Cd(SO4)2-2 - -log_k 3.5 - -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 -Cd+2 + Br- = CdBr+ + -log_k 3.5 + -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 +Cd+2 + Br- = CdBr+ -log_k 2.17 -delta_h -0.81 kcal Cd+2 + 2Br- = CdBr2 -log_k 2.9 -Cd+2 + F- = CdF+ +Cd+2 + F- = CdF+ -log_k 1.1 Cd+2 + 2F- = CdF2 - -log_k 1.5 -Cd+2 + HS- = CdHS+ + -log_k 1.5 +Cd+2 + HS- = CdHS+ -log_k 10.17 -Cd+2 + 2HS- = Cd(HS)2 +Cd+2 + 2HS- = Cd(HS)2 -log_k 16.53 Cd+2 + 3HS- = Cd(HS)3- -log_k 18.71 Cd+2 + 4HS- = Cd(HS)4-2 - -log_k 20.9 + -log_k 20.9 Pb+2 + H2O = PbOH+ + H+ - -log_k -7.71 + -log_k -7.71 Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ - -log_k -17.12 + -log_k -17.12 Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ - -log_k -28.06 + -log_k -28.06 Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ - -log_k -39.7 + -log_k -39.7 2 Pb+2 + H2O = Pb2OH+3 + H+ - -log_k -6.36 + -log_k -6.36 Pb+2 + Cl- = PbCl+ - -log_k 1.6 + -log_k 1.6 -delta_h 4.38 kcal - -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt + -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt Pb+2 + 2 Cl- = PbCl2 - -log_k 1.8 + -log_k 1.8 -delta_h 1.08 kcal - -Vm 6.5402 8.1879 2.5318 -3.1175 -.0300 # supcrt + -Vm 6.5402 8.1879 2.5318 -3.1175 -.0300 # supcrt Pb+2 + 3 Cl- = PbCl3- - -log_k 1.7 + -log_k 1.7 -delta_h 2.17 kcal - -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt + -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt Pb+2 + 4 Cl- = PbCl4-2 - -log_k 1.38 + -log_k 1.38 -delta_h 3.53 kcal - -Vm 16.4150 32.2997 -6.9452 -4.1143 2.3118 # supcrt + -Vm 16.4150 32.2997 -6.9452 -4.1143 2.3118 # supcrt Pb+2 + CO3-2 = PbCO3 - -log_k 7.24 + -log_k 7.24 Pb+2 + 2 CO3-2 = Pb(CO3)2-2 - -log_k 10.64 + -log_k 10.64 Pb+2 + HCO3- = PbHCO3+ - -log_k 2.9 + -log_k 2.9 Pb+2 + SO4-2 = PbSO4 - -log_k 2.75 + -log_k 2.75 Pb+2 + 2 SO4-2 = Pb(SO4)2-2 - -log_k 3.47 -Pb+2 + 2HS- = Pb(HS)2 + -log_k 3.47 +Pb+2 + 2HS- = Pb(HS)2 -log_k 15.27 Pb+2 + 3HS- = Pb(HS)3- -log_k 16.57 -3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ +3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ -log_k -23.88 - -delta_h 26.5 kcal + -delta_h 26.5 kcal Pb+2 + NO3- = PbNO3+ - -log_k 1.17 -Pb+2 + Br- = PbBr+ + -log_k 1.17 +Pb+2 + Br- = PbBr+ -log_k 1.77 -delta_h 2.88 kcal -Pb+2 + 2Br- = PbBr2 - -log_k 1.44 -Pb+2 + F- = PbF+ +Pb+2 + 2Br- = PbBr2 + -log_k 1.44 +Pb+2 + F- = PbF+ -log_k 1.25 Pb+2 + 2F- = PbF2 -log_k 2.56 Pb+2 + 3F- = PbF3- -log_k 3.42 Pb+2 + 4F- = PbF4-2 - -log_k 3.1 + -log_k 3.1 PHASES Calcite CaCO3 = CO3-2 + Ca+2 - -log_k -8.48 + -log_k -8.48 -delta_h -2.297 kcal -analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982 -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) Aragonite CaCO3 = CO3-2 + Ca+2 - -log_k -8.336 + -log_k -8.336 -delta_h -2.589 kcal - -analytic -171.9773 -0.077993 2903.293 71.595 + -analytic -171.9773 -0.077993 2903.293 71.595 -Vm 34.04 Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 - -log_k -17.09 + -log_k -17.09 -delta_h -9.436 kcal -analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275. -Vm 64.5 Siderite FeCO3 = Fe+2 + CO3-2 - -log_k -10.89 + -log_k -10.89 -delta_h -2.480 kcal -Vm 29.2 Rhodochrosite MnCO3 = Mn+2 + CO3-2 - -log_k -11.13 + -log_k -11.13 -delta_h -1.430 kcal -Vm 31.1 Strontianite SrCO3 = Sr+2 + CO3-2 - -log_k -9.271 + -log_k -9.271 -delta_h -0.400 kcal - -analytic 155.0305 0.0 -7239.594 -56.58638 + -analytic 155.0305 0.0 -7239.594 -56.58638 -Vm 39.69 Witherite BaCO3 = Ba+2 + CO3-2 - -log_k -8.562 + -log_k -8.562 -delta_h 0.703 kcal - -analytic 607.642 0.121098 -20011.25 -236.4948 + -analytic 607.642 0.121098 -20011.25 -236.4948 -Vm 46 Gypsum CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O - -log_k -4.58 + -log_k -4.58 -delta_h -0.109 kcal - -analytic 68.2401 0.0 -3221.51 -25.0627 + -analytic 68.2401 0.0 -3221.51 -25.0627 -analytical_expression 93.7 5.99E-03 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62 -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) Anhydrite CaSO4 = Ca+2 + SO4-2 - -log_k -4.36 + -log_k -4.36 -delta_h -1.710 kcal -analytic 84.90 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323. -Vm 46.1 # 136.14 / 2.95 Celestite SrSO4 = Sr+2 + SO4-2 - -log_k -6.63 + -log_k -6.63 -delta_h -4.037 kcal -# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 +# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464. -Vm 46.4 Barite BaSO4 = Ba+2 + SO4-2 - -log_k -9.97 + -log_k -9.97 -delta_h 6.35 kcal -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 -Vm 52.9 @@ -1023,176 +1021,176 @@ Thenardite -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 -Vm 52.9 Epsomite - MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O - log_k -1.74; -delta_h 10.57 kJ - -analytical_expression -3.59 6.21e-3 - Vm 147 + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -1.74; -delta_h 10.57 kJ + -analytical_expression -3.59 6.21e-3 + Vm 147 Hexahydrite - MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O - log_k -1.57; -delta_h 2.35 kJ - -analytical_expression -1.978 1.38e-3 - Vm 132 + MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O + log_k -1.57; -delta_h 2.35 kJ + -analytical_expression -1.978 1.38e-3 + Vm 132 Kieserite - MgSO4:H2O = Mg+2 + SO4-2 + H2O - log_k -1.16; -delta_h 9.22 kJ - -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 - Vm 53.8 + MgSO4:H2O = Mg+2 + SO4-2 + H2O + log_k -1.16; -delta_h 9.22 kJ + -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 + Vm 53.8 Hydroxyapatite Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 - -log_k -3.421 + -log_k -3.421 -delta_h -36.155 kcal -Vm 128.9 Fluorite CaF2 = Ca+2 + 2 F- - -log_k -10.6 + -log_k -10.6 -delta_h 4.69 kcal - -analytic 66.348 0.0 -4298.2 -25.271 + -analytic 66.348 0.0 -4298.2 -25.271 -Vm 15.7 SiO2(a) SiO2 + 2 H2O = H4SiO4 - -log_k -2.71 + -log_k -2.71 -delta_h 3.340 kcal - -analytic -0.26 0.0 -731.0 + -analytic -0.26 0.0 -731.0 Chalcedony SiO2 + 2 H2O = H4SiO4 - -log_k -3.55 + -log_k -3.55 -delta_h 4.720 kcal - -analytic -0.09 0.0 -1032.0 + -analytic -0.09 0.0 -1032.0 -Vm 23.1 Quartz SiO2 + 2 H2O = H4SiO4 - -log_k -3.98 + -log_k -3.98 -delta_h 5.990 kcal - -analytic 0.41 0.0 -1309.0 + -analytic 0.41 0.0 -1309.0 -Vm 22.67 Gibbsite Al(OH)3 + 3 H+ = Al+3 + 3 H2O - -log_k 8.11 + -log_k 8.11 -delta_h -22.800 kcal -Vm 32.22 Al(OH)3(a) Al(OH)3 + 3 H+ = Al+3 + 3 H2O - -log_k 10.8 + -log_k 10.8 -delta_h -26.500 kcal Kaolinite Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 - -log_k 7.435 + -log_k 7.435 -delta_h -35.300 kcal -Vm 99.35 Albite NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 - -log_k -18.002 + -log_k -18.002 -delta_h 25.896 kcal -Vm 101.31 Anorthite CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 - -log_k -19.714 + -log_k -19.714 -delta_h 11.580 kcal -Vm 105.05 K-feldspar KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 - -log_k -20.573 - -delta_h 30.820 kcal + -log_k -20.573 + -delta_h 30.820 kcal -Vm 108.15 K-mica KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 - -log_k 12.703 + -log_k 12.703 -delta_h -59.376 kcal Chlorite(14A) Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O - -log_k 68.38 + -log_k 68.38 -delta_h -151.494 kcal Ca-Montmorillonite Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ - -log_k -45.027 - -delta_h 58.373 kcal + -log_k -45.027 + -delta_h 58.373 kcal -Vm 156.16 Talc Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 - -log_k 21.399 + -log_k 21.399 -delta_h -46.352 kcal -Vm 68.34 Illite K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+ - -log_k -40.267 + -log_k -40.267 -delta_h 54.684 kcal -Vm 141.48 Chrysotile Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 - -log_k 32.2 + -log_k 32.2 -delta_h -46.800 kcal - -analytic 13.248 0.0 10217.1 -6.1894 - -Vm 106.5808 # 277.11/2.60 + -analytic 13.248 0.0 10217.1 -6.1894 + -Vm 106.5808 # 277.11/2.60 Sepiolite Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 - -log_k 15.760 + -log_k 15.760 -delta_h -10.700 kcal -Vm 143.765 Sepiolite(d) Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 - -log_k 18.66 + -log_k 18.66 Hematite Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O - -log_k -4.008 + -log_k -4.008 -delta_h -30.845 kcal -Vm 30.39 Goethite FeOOH + 3 H+ = Fe+3 + 2 H2O - -log_k -1.0 - -delta_h -14.48 kcal + -log_k -1.0 + -delta_h -14.48 kcal -Vm 20.84 Fe(OH)3(a) Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O - -log_k 4.891 + -log_k 4.891 Pyrite FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- - -log_k -18.479 + -log_k -18.479 -delta_h 11.300 kcal -Vm 23.48 FeS(ppt) FeS + H+ = Fe+2 + HS- - -log_k -3.915 + -log_k -3.915 Mackinawite FeS + H+ = Fe+2 + HS- - -log_k -4.648 + -log_k -4.648 -Vm 20.45 Sulfur S + 2H+ + 2e- = H2S - -log_k 4.882 + -log_k 4.882 -delta_h -9.5 kcal Vivianite Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O - -log_k -36.0 -Pyrolusite # H2O added for surface calc's + -log_k -36.0 +Pyrolusite # H2O added for surface calc's MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O - -log_k 41.38 + -log_k 41.38 -delta_h -65.110 kcal Hausmannite Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O - -log_k 61.03 + -log_k 61.03 -delta_h -100.640 kcal Manganite MnOOH + 3 H+ + e- = Mn+2 + 2 H2O - -log_k 25.34 + -log_k 25.34 Pyrochroite Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O - -log_k 15.2 + -log_k 15.2 Halite NaCl = Cl- + Na+ - log_k 1.570 + log_k 1.570 -delta_h 1.37 #-analytic -713.4616 -.1201241 37302.21 262.4583 -2106915. -Vm 27.1 Sylvite KCl = K+ + Cl- - log_k 0.900 + log_k 0.900 -delta_h 8.5 - # -analytic 3.984 0.0 -919.55 + # -analytic 3.984 0.0 -919.55 Vm 37.5 # Gases... CO2(g) CO2 = CO2 - -log_k -1.468 + -log_k -1.468 -delta_h -4.776 kcal -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 -T_c 304.2 # critical T, K @@ -1210,18 +1208,18 @@ O2(g) -T_c 154.6; -P_c 49.80; -Omega 0.021 H2(g) H2 = H2 - -log_k -3.1050 + -log_k -3.1050 -delta_h -4.184 kJ -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 -T_c 33.2; -P_c 12.80; -Omega -0.225 N2(g) N2 = N2 - -log_k -3.1864 + -log_k -3.1864 -analytic -58.453 1.818e-3 3199 17.909 -27460 -T_c 126.2; -P_c 33.50; -Omega 0.039 H2S(g) H2S = H+ + HS- - log_k -7.93 + log_k -7.93 -delta_h 9.1 -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 -T_c 373.2; -P_c 88.20; -Omega 0.1 @@ -1232,7 +1230,7 @@ CH4(g) -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 Amm(g) Amm = Amm - -log_k 1.7966 + -log_k 1.7966 -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192 -T_c 405.6; -P_c 111.3; -Omega 0.25 # redox-uncoupled gases @@ -1255,151 +1253,151 @@ Mtg(g) -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 H2Sg(g) H2Sg = H+ + HSg- - log_k -7.93 + log_k -7.93 -delta_h 9.1 -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 -T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 Melanterite FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 - -log_k -2.209 - -delta_h 4.910 kcal - -analytic 1.447 -0.004153 0.0 0.0 -214949.0 + -log_k -2.209 + -delta_h 4.910 kcal + -analytic 1.447 -0.004153 0.0 0.0 -214949.0 Alunite KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O - -log_k -1.4 + -log_k -1.4 -delta_h -50.250 kcal Jarosite-K KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2 - -log_k -9.21 + -log_k -9.21 -delta_h -31.280 kcal Zn(OH)2(e) Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O - -log_k 11.5 + -log_k 11.5 Smithsonite ZnCO3 = Zn+2 + CO3-2 - -log_k -10.0 - -delta_h -4.36 kcal + -log_k -10.0 + -delta_h -4.36 kcal Sphalerite ZnS + H+ = Zn+2 + HS- - -log_k -11.618 - -delta_h 8.250 kcal -Willemite 289 + -log_k -11.618 + -delta_h 8.250 kcal +Willemite 289 Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 - -log_k 15.33 - -delta_h -33.37 kcal + -log_k 15.33 + -delta_h -33.37 kcal Cd(OH)2 Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O - -log_k 13.65 -Otavite 315 + -log_k 13.65 +Otavite 315 CdCO3 = Cd+2 + CO3-2 - -log_k -12.1 - -delta_h -0.019 kcal -CdSiO3 328 + -log_k -12.1 + -delta_h -0.019 kcal +CdSiO3 328 CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 - -log_k 9.06 - -delta_h -16.63 kcal -CdSO4 329 + -log_k 9.06 + -delta_h -16.63 kcal +CdSO4 329 CdSO4 = Cd+2 + SO4-2 - -log_k -0.1 - -delta_h -14.74 kcal -Cerussite 365 + -log_k -0.1 + -delta_h -14.74 kcal +Cerussite 365 PbCO3 = Pb+2 + CO3-2 - -log_k -13.13 - -delta_h 4.86 kcal -Anglesite 384 + -log_k -13.13 + -delta_h 4.86 kcal +Anglesite 384 PbSO4 = Pb+2 + SO4-2 - -log_k -7.79 - -delta_h 2.15 kcal -Pb(OH)2 389 + -log_k -7.79 + -delta_h 2.15 kcal +Pb(OH)2 389 Pb(OH)2 + 2H+ = Pb+2 + 2H2O - -log_k 8.15 - -delta_h -13.99 kcal + -log_k 8.15 + -delta_h -13.99 kcal EXCHANGE_MASTER_SPECIES - X X- + X X- EXCHANGE_SPECIES X- = X- - -log_k 0.0 + -log_k 0.0 Na+ + X- = NaX - -log_k 0.0 - -gamma 4.08 0.082 + -log_k 0.0 + -gamma 4.08 0.082 K+ + X- = KX - -log_k 0.7 - -gamma 3.5 0.015 - -delta_h -4.3 # Jardine & Sparks, 1984 + -log_k 0.7 + -gamma 3.5 0.015 + -delta_h -4.3 # Jardine & Sparks, 1984 Li+ + X- = LiX - -log_k -0.08 - -gamma 6.0 0 - -delta_h 1.4 # Merriam & Thomas, 1956 + -log_k -0.08 + -gamma 6.0 0 + -delta_h 1.4 # Merriam & Thomas, 1956 # !!!!! -# H+ + X- = HX -# -log_k 1.0 -# -gamma 9.0 0 +# H+ + X- = HX +# -log_k 1.0 +# -gamma 9.0 0 AmmH+ + X- = AmmHX - -log_k 0.6 - -gamma 2.5 0 - -delta_h -2.4 # Laudelout et al., 1968 + -log_k 0.6 + -gamma 2.5 0 + -delta_h -2.4 # Laudelout et al., 1968 Ca+2 + 2X- = CaX2 - -log_k 0.8 - -gamma 5.0 0.165 + -log_k 0.8 + -gamma 5.0 0.165 -delta_h 7.2 # Van Bladel & Gheyl, 1980 Mg+2 + 2X- = MgX2 - -log_k 0.6 - -gamma 5.5 0.2 - -delta_h 7.4 # Laudelout et al., 1968 + -log_k 0.6 + -gamma 5.5 0.2 + -delta_h 7.4 # Laudelout et al., 1968 Sr+2 + 2X- = SrX2 - -log_k 0.91 - -gamma 5.26 0.121 - -delta_h 5.5 # Laudelout et al., 1968 + -log_k 0.91 + -gamma 5.26 0.121 + -delta_h 5.5 # Laudelout et al., 1968 Ba+2 + 2X- = BaX2 - -log_k 0.91 - -gamma 4.0 0.153 - -delta_h 4.5 # Laudelout et al., 1968 + -log_k 0.91 + -gamma 4.0 0.153 + -delta_h 4.5 # Laudelout et al., 1968 Mn+2 + 2X- = MnX2 - -log_k 0.52 - -gamma 6.0 0 + -log_k 0.52 + -gamma 6.0 0 Fe+2 + 2X- = FeX2 - -log_k 0.44 - -gamma 6.0 0 + -log_k 0.44 + -gamma 6.0 0 Cu+2 + 2X- = CuX2 - -log_k 0.6 - -gamma 6.0 0 + -log_k 0.6 + -gamma 6.0 0 Zn+2 + 2X- = ZnX2 - -log_k 0.8 - -gamma 5.0 0 + -log_k 0.8 + -gamma 5.0 0 Cd+2 + 2X- = CdX2 - -log_k 0.8 - -gamma 0.0 0 + -log_k 0.8 + -gamma 0.0 0 Pb+2 + 2X- = PbX2 - -log_k 1.05 - -gamma 0.0 0 + -log_k 1.05 + -gamma 0.0 0 Al+3 + 3X- = AlX3 - -log_k 0.41 - -gamma 9.0 0 + -log_k 0.41 + -gamma 9.0 0 AlOH+2 + 2X- = AlOHX2 - -log_k 0.89 - -gamma 0.0 0 + -log_k 0.89 + -gamma 0.0 0 SURFACE_MASTER_SPECIES - Hfo_s Hfo_sOH - Hfo_w Hfo_wOH + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH SURFACE_SPECIES # All surface data from # Dzombak and Morel, 1990 @@ -1410,24 +1408,24 @@ SURFACE_SPECIES # strong binding site--Hfo_s, Hfo_sOH = Hfo_sOH - -log_k 0 + -log_k 0 - Hfo_sOH + H+ = Hfo_sOH2+ - -log_k 7.29 # = pKa1,int + Hfo_sOH + H+ = Hfo_sOH2+ + -log_k 7.29 # = pKa1,int Hfo_sOH = Hfo_sO- + H+ - -log_k -8.93 # = -pKa2,int + -log_k -8.93 # = -pKa2,int # weak binding site--Hfo_w Hfo_wOH = Hfo_wOH - -log_k 0 + -log_k 0 - Hfo_wOH + H+ = Hfo_wOH2+ - -log_k 7.29 # = pKa1,int + Hfo_wOH + H+ = Hfo_wOH2+ + -log_k 7.29 # = pKa1,int Hfo_wOH = Hfo_wO- + H+ - -log_k -8.93 # = -pKa2,int + -log_k -8.93 # = -pKa2,int ############################################### # CATIONS # ############################################### @@ -1436,13 +1434,13 @@ SURFACE_SPECIES # # Calcium Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - -log_k 4.97 + -log_k 4.97 Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ -log_k -5.85 # Strontium Hfo_sOH + Sr+2 = Hfo_sOHSr+2 - -log_k 5.01 + -log_k 5.01 Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ -log_k -6.58 @@ -1451,37 +1449,37 @@ SURFACE_SPECIES -log_k -17.6 # Barium Hfo_sOH + Ba+2 = Hfo_sOHBa+2 - -log_k 5.46 + -log_k 5.46 Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - -log_k -7.2 # table 10.5 + -log_k -7.2 # table 10.5 # # Cations from table 10.2 # # Cadmium Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ - -log_k 0.47 + -log_k 0.47 Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ - -log_k -2.91 + -log_k -2.91 # Zinc Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - -log_k 0.99 + -log_k 0.99 Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - -log_k -1.99 + -log_k -1.99 # Copper Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ - -log_k 2.89 + -log_k 2.89 Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ - -log_k 0.6 # table 10.5 + -log_k 0.6 # table 10.5 # Lead Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ - -log_k 4.65 + -log_k 4.65 Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ - -log_k 0.3 # table 10.5 + -log_k 0.3 # table 10.5 # # Derived constants table 10.5 # @@ -1490,13 +1488,13 @@ SURFACE_SPECIES -log_k -4.6 # Manganese Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ - -log_k -0.4 # table 10.5 + -log_k -0.4 # table 10.5 Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ -log_k -3.5 # table 10.5 # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096 Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ - -log_k -0.95 + -log_k -0.95 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ -log_k -2.98 @@ -1511,51 +1509,209 @@ SURFACE_SPECIES # # Phosphate Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O - -log_k 31.29 + -log_k 31.29 Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O - -log_k 25.39 + -log_k 25.39 Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O - -log_k 17.72 + -log_k 17.72 # # Anions from table 10.7 # # Borate Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O - -log_k 0.62 + -log_k 0.62 # # Anions from table 10.8 # # Sulfate Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O - -log_k 7.78 + -log_k 7.78 Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - -log_k 0.79 + -log_k 0.79 # # Derived constants table 10.10 # Hfo_wOH + F- + H+ = Hfo_wF + H2O - -log_k 8.7 + -log_k 8.7 Hfo_wOH + F- = Hfo_wOHF- - -log_k 1.6 + -log_k 1.6 # # Carbonate: Van Geen et al., 1994 reoptimized for D&M model # Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O - -log_k 12.56 + -log_k 12.56 Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O - -log_k 20.62 + -log_k 20.62 # # Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422. # - Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 - Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 + Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 + Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 + +CALCULATE_VALUES + +#INCLUDE$ \phreeqc\database\kinetic_rates.dat +# Loads subroutines for calculating mineral dissolution rates compiled by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023. +# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters. + +# For an example file using the rates, see: kinetic_rates.phr from https://www.hydrochemistry.eu/exmpls/kin_silicates.html + +# References +# Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068. +# Sverdrup, H.U., Oelkers, E., Erlandsson Lampa, M., Belyazid, S., Kurz, D. and Akselsson, C. (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58. +# Hermanská, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2022. A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807 +# Hermanská, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2023. A comprehensive and consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology, p.121632. +# Subroutines for calculating mineral dissolution rates from compilations by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023. +# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters. + # The data are entered in a KINETICS block with -parms. For example for the Albite rate of Palandri and Kharaka, Table 13: + + # KINETICS 1 + # Albite_PK + # -formula NaAlSi3O8 + + # # parms affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH + # # parm number 1 2 3, 4 5 6, 7 8, 9 10 11 + + # -parms 0 1 1, -10.16 65.0 0.457, -12.56 69.8, -15.60 71.0 -0.572 # parms 4-11 from TABLE 13 + + # In the RATES block, they are stored in memory, and retrieved by the subroutine calc_value("Palandri_rate"). + + # RATES + # Albite_PK # Palandri and Kharaka, 2004 + # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END + # 20 put(affinity, -99, 1) # store value in memory + # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i + # 40 SAVE calc_value("Palandri_rate") + # -end + +Palandri_rate +# in KINETICS, define 11 parms: +# affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH +# parm number 1 2 3, 4 5 6, 7 8, 9 10 11 +10 affinity = get(-99, 1) # retrieve number from memory +20 +30 REM # specific area m2/mol, surface roughness +40 sp_area = get(-99, 2) : roughness = get(-99, 3) +50 +60 REM # temperature factor, gas constant +70 dif_temp = 1 / TK - 1 / 298 : R = 2.303 * 8.314e-3 : dT_R = dif_temp / R +80 +90 REM # rate by H+ +100 lgk_H = get(-99, 4) : e_H = get(-99, 5) : nH = get(-99, 6) +110 rate_H = 10^(lgk_H - e_H * dT_R) * ACT("H+")^nH +120 +130 REM # rate by hydrolysis +140 lgk_H2O = get(-99, 7) : e_H2O = get(-99, 8) +150 rate_H2O = 10^(lgk_H2O - e_H2O * dT_R) +160 +170 REM # rate by OH- +180 lgk_OH = get(-99, 9) : e_OH = get(-99, 10) : nOH = get(-99, 11) +190 rate_OH = 10^(lgk_OH - e_OH * dT_R) * ACT("H+")^nOH +200 +210 rate = rate_H + rate_H2O + rate_OH +220 area = sp_area * M0 * (M / M0)^0.67 +230 +240 rate = area * roughness * rate * affinity +250 SAVE rate * TIME +-end + +Sverdrup_rate +# in KINETICS, define 34 parms: +# affinity m^2/mol roughness, temperature_factors (TABLE 4): e_H e_H2O e_CO2 e_OA e_OH,\ +# (TABLE 3): pkH nH yAl CAl xBC CBC, pKH2O yAl CAl xBC CBC zSi CSi, pKCO2 nCO2 pkOrg nOrg COrg, pkOH wOH yAl CAl xBC CBC zSi CSi +10 affinity = get(-99, 1) +20 +30 REM # specific area m2/mol, surface roughness +40 sp_area = get(-99, 2) : roughness = get(-99, 3) +50 +60 REM # temperature factors +70 dif_temp = 1 / TK - 1 / 281 +80 e_H = get(-99, 4) : e_H2O = get(-99, 5) : e_CO2 = get(-99, 6) : e_OA = get(-99, 7) : e_OH = get(-99, 8) +90 +100 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +110 aAl = act("Al+3") +120 aSi = act("H4SiO4") +130 R = tot("OrganicMatter") +140 +150 REM # rate by H+ +160 pkH = get(-99, 9) : nH = get(-99, 10) : yAl = get(-99, 11) : CAl = get(-99, 12) : xBC = get(-99, 13) : CBC = get(-99, 14) +170 pk_H = pkH - 3 + e_H * dif_temp +180 CAl = CAl * 1e-6 +190 CBC = CBC * 1e-6 +200 rate_H = 10^-pk_H * ACT("H+")^nH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC) +210 +220 REM # rate by hydrolysis +230 pkH2O = get(-99, 15) : yAl = get(-99, 16) : CAl = get(-99, 17) : xBC = get(-99, 18) : CBC = get(-99, 19) : zSi = get(-99, 20) : CSi = get(-99, 21) +240 CAl = CAl * 1e-6 +250 CBC = CBC * 1e-6 +260 CSi = CSi * 1e-6 +270 pk_H2O = pkH2O - 3 + e_H2O * dif_temp +280 rate_H2O = 10^-pk_H2O / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi) +290 +300 REM # rate by CO2 +310 pKCO2 = get(-99, 22) : nCO2 = get(-99, 23) +320 pk_CO2 = pkCO2 - 3 + e_CO2 * dif_temp +330 rate_CO2 = 10^-pk_CO2 * SR("CO2(g)")^nCO2 +340 +350 REM # rate by Organic Acids +360 pkOrg = get(-99, 24) : nOrg = get(-99, 25) : COrg = get(-99, 26) +370 COrg = COrg * 1e-6 +380 pk_Org = pkOrg - 3 + e_OA * dif_temp +390 rate_Org = 10^-pk_Org * (R / (1 + R / COrg))^nOrg +400 +410 REM # rate by OH- +420 pkOH = get(-99, 27) : wOH = get(-99, 28) : yAl = get(-99, 29) : CAl = get(-99, 30) : xBC = get(-99, 31) : CBC = get(-99, 32) : zSi = get(-99, 33) : CSi = get(-99, 34) +430 CAl = CAl * 1e-6 +440 CBC = CBC * 1e-6 +450 CSi = CSi * 1e-6 +460 pk_OH = pkOH - 3 + e_OH * dif_temp +470 rate_OH = 10^-pk_OH * ACT("OH-")^wOH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi)# : print rate_OH +480 +490 rate = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH +500 area = sp_area * M0 * (M / M0)^0.67 +510 +520 rate = roughness * area * rate * affinity +530 SAVE rate * TIME +-end + +Hermanska_rate +# in KINETICS, define 14 parms: +# parms affinity m^2/mol roughness, (TABLE 2): (acid)logk25 Aa Ea na (neutral)logk25 Ab Eb (basic)logk25 Ac Ec nc +# (Note that logk25 values are not used, they were transformed to A's.) +10 affinity = get(-99, 1) # retrieve number from memory +20 +30 REM # specific area m2/mol, surface roughness +40 sp_area = get(-99, 2) : roughness = get(-99, 3) +50 +60 REM # gas constant * Tk, act("H+") +70 RT = 8.314e-3 * TK : aH = act("H+") +80 +90 REM # rate by H+ +100 lgk_H = get(-99, 4) : Aa = get(-99, 5) : e_H = get(-99, 6) : nH = get(-99, 7) +110 rate_H = Aa * exp(- e_H / RT) * aH^nH +120 +130 REM # rate by hydrolysis +140 lgk_H2O = get(-99, 8) : Ab = get(-99, 9) : e_H2O = get(-99, 10) +150 rate_H2O = Ab * exp(- e_H2O / RT) +160 +170 REM # rate by OH- +180 lgk_OH = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14) +190 rate_OH = Ac * exp(- e_OH / RT) * aH^nOH +200 +210 rate = rate_H + rate_H2O + rate_OH +220 area = sp_area * M0 * (M / M0)^0.67 +230 +240 rate = area * roughness * rate * affinity +250 SAVE rate * TIME +-end + RATES ########### @@ -1564,12 +1720,12 @@ RATES # ####### # Example of quartz kinetic rates block: -# KINETICS -# Quartz -# -m0 158.8 # 90 % Qu -# -parms 0.146 1.5 -# -step 3.1536e8 in 10 -# -tol 1e-12 +# KINETICS +# Quartz +# -m0 158.8 # 90 % Qu +# -parms 0.146 1.5 +# -step 3.1536e8 in 10 +# -tol 1e-12 Quartz -start @@ -1582,7 +1738,7 @@ Quartz 10 dif_temp = 1/TK - 1/298 20 pk_w = 13.7 + 4700.4 * dif_temp 40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) -# Integrate... +# Integrate... 50 SAVE moles * TIME -end @@ -1604,25 +1760,25 @@ Quartz # GFW Kspar 0.278 kg/mol # # Moles of Kspar per liter pore space calculation: -# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space -# Mass of Kspar per liter pore space 6.07x0.1 = 0.607 kg Kspar/L pore space -# Moles of Kspar per liter pore space 0.607/0.278 = 2.18 mol Kspar/L pore space +# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space +# Mass of Kspar per liter pore space 6.07x0.1 = 0.607 kg Kspar/L pore space +# Moles of Kspar per liter pore space 0.607/0.278 = 2.18 mol Kspar/L pore space # # Specific area calculation: -# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Kspar/sphere -# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Kspar/sphere -# Moles of Kspar in sphere 1.36e-9/0.278 = 4.90e-9 mol Kspar/sphere -# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere +# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Kspar/sphere +# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Kspar/sphere +# Moles of Kspar in sphere 1.36e-9/0.278 = 4.90e-9 mol Kspar/sphere +# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere # Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar # # # Example of KINETICS data block for K-feldspar rate: -# KINETICS 1 -# K-feldspar -# -m0 2.18 # 10% Kspar, 0.1 mm cubes -# -m 2.18 # Moles per L pore space -# -parms 6.41 0.1 # m^2/mol Kspar, fraction adjusts lab rate to field rate -# -time 1.5 year in 40 +# KINETICS 1 +# K-feldspar +# -m0 2.18 # 10% Kspar, 0.1 mm cubes +# -m 2.18 # Moles per L pore space +# -parms 6.41 0.1 # m^2/mol Kspar, fraction adjusts lab rate to field rate +# -time 1.5 year in 40 K-feldspar -start @@ -1641,9 +1797,9 @@ K-feldspar 80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp +140 pk_H = pk_H + e_H * dif_temp 150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis 170 pk_H2O = pk_H2O + e_H2O * dif_temp @@ -1654,9 +1810,9 @@ K-feldspar 220 REM rate by CO2 230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) 280 moles = rate * TIME 290 SAVE moles -end @@ -1676,28 +1832,28 @@ K-feldspar # p. 162-163 and 395-399. # # Example of KINETICS data block for Albite rate: -# KINETICS 1 -# Albite -# -m0 0.46 # 2% Albite, 0.1 mm cubes -# -m 0.46 # Moles per L pore space -# -parms 6.04 0.1 # m^2/mol Albite, fraction adjusts lab rate to field rate -# -time 1.5 year in 40 +# KINETICS 1 +# Albite +# -m0 0.46 # 2% Albite, 0.1 mm cubes +# -m 0.46 # Moles per L pore space +# -parms 6.04 0.1 # m^2/mol Albite, fraction adjusts lab rate to field rate +# -time 1.5 year in 40 # # Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.05 mm) # Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L # GFW Albite 0.262 kg/mol # # Moles of Albite per liter pore space calculation: -# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space -# Mass of Albite per liter pore space 6.07x0.02 = 0.121 kg Albite/L pore space -# Moles of Albite per liter pore space 0.607/0.262 = 0.46 mol Albite/L pore space +# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space +# Mass of Albite per liter pore space 6.07x0.02 = 0.121 kg Albite/L pore space +# Moles of Albite per liter pore space 0.607/0.262 = 0.46 mol Albite/L pore space # # Specific area calculation: -# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Albite/sphere -# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Albite/sphere -# Moles of Albite in sphere 1.36e-9/0.262 = 5.20e-9 mol Albite/sphere -# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere -# Specific area of Albite in sphere 3.14e-8/5.20e-9 = 6.04 m^2/mol Albite +# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Albite/sphere +# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Albite/sphere +# Moles of Albite in sphere 1.36e-9/0.262 = 5.20e-9 mol Albite/sphere +# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere +# Specific area of Albite in sphere 3.14e-8/5.20e-9 = 6.04 m^2/mol Albite Albite -start @@ -1716,9 +1872,9 @@ Albite 80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp +140 pk_H = pk_H + e_H * dif_temp 150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis 170 pk_H2O = pk_H2O + e_H2O * dif_temp @@ -1729,9 +1885,9 @@ Albite 220 REM rate by CO2 230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("Albite")) +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("Albite")) 280 moles = rate * TIME 290 SAVE moles -end @@ -1745,7 +1901,7 @@ Albite # Calcite # -tol 1e-8 # -m0 3.e-3 -# -m 3.e-3 +# -m 3.e-3 # -parms 1.67e5 0.6 # cm^2/mol calcite, exp factor # -time 1 day @@ -1776,20 +1932,20 @@ Calcite # rate equation is mol m^-2 s^-1. # # Example of KINETICS data block for pyrite rate: -# KINETICS 1 -# Pyrite -# -tol 1e-8 -# -m0 5.e-4 -# -m 5.e-4 -# -parms 0.3 0.67 .5 -0.11 -# -time 1 day in 10 +# KINETICS 1 +# Pyrite +# -tol 1e-8 +# -m0 5.e-4 +# -m 5.e-4 +# -parms 0.3 0.67 .5 -0.11 +# -time 1 day in 10 Pyrite -start -1 REM Williamson and Rimstidt, 1994 -2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) -3 REM PARM(2) = exp for (M/M0) -4 REM PARM(3) = exp for O2 -5 REM PARM(4) = exp for H+ +1 REM Williamson and Rimstidt, 1994 +2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) +3 REM PARM(2) = exp for (M/M0) +4 REM PARM(3) = exp for O2 +5 REM PARM(4) = exp for H+ 10 REM Dissolution in presence of DO 20 if (M <= 0) THEN GOTO 200 @@ -1805,16 +1961,16 @@ Pyrite ########## # # Example of KINETICS data block for SOC (sediment organic carbon): -# KINETICS 1 -# Organic_C -# -formula C -# -tol 1e-8 -# -m 5e-3 # SOC in mol -# -time 30 year in 15 +# KINETICS 1 +# Organic_C +# -formula C +# -tol 1e-8 +# -m 5e-3 # SOC in mol +# -time 30 year in 15 Organic_C -start -1 REM Additive Monod kinetics for SOC (sediment organic carbon) -2 REM Electron acceptors: O2, NO3, and SO4 +1 REM Additive Monod kinetics for SOC (sediment organic carbon) +2 REM Electron acceptors: O2, NO3, and SO4 10 if (M <= 0) THEN GOTO 200 20 mO2 = MOL("O2") @@ -1822,7 +1978,7 @@ Organic_C 40 mSO4 = TOT("S(6)") 50 k_O2 = 1.57e-9 # 1/sec 60 k_NO3 = 1.67e-11 # 1/sec -70 k_SO4 = 1.e-13 # 1/sec +70 k_SO4 = 1.e-13 # 1/sec 80 rate = k_O2 * mO2/(2.94e-4 + mO2) 90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) 100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) @@ -1838,12 +1994,12 @@ Organic_C # Rate equation given as mol L^-1 s^-1 # # Example of KINETICS data block for Pyrolusite -# KINETICS 1-12 -# Pyrolusite -# -tol 1.e-7 -# -m0 0.1 -# -m 0.1 -# -time 0.5 day in 10 +# KINETICS 1-12 +# Pyrolusite +# -tol 1.e-7 +# -m0 0.1 +# -m 0.1 +# -time 0.5 day in 10 Pyrolusite -start 10 if (M <= 0) THEN GOTO 200 @@ -1858,6 +2014,27 @@ Pyrolusite 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME 200 SAVE moles * SOLN_VOL -end + +Albite_PK # Palandri and Kharaka, 2004 +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END +20 put(affinity, -99, 1) # store value in memory +30 for i = 2 to 11 : put(parm(i), -99, i) : next i +40 SAVE calc_value("Palandri_rate") +-end + +Albite_Svd # Sverdrup, 2019 +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END +20 put(affinity, -99, 1) +30 for i = 2 to 34 : put(parm(i), -99, i) : next i +40 save calc_value("Sverdrup_rate") +-end + +Albite_Hermanska # Hermanska et al., 2022, 2023 +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END +20 put(affinity, -99, 1) # store value in memory +30 for i = 2 to 14 : put(parm(i), -99, i) : next i +40 SAVE calc_value("Hermanska_rate") +-end END # ============================================================================================= #(a) means amorphous. (d) means disordered, or less crystalline. @@ -1876,36 +2053,36 @@ END # H2O 0.49 0.19 0.19 0.49 # ============================================================================================= # The molar volumes of solids are entered with -# -Vm vm cm3/mol +# -Vm vm cm3/mol # vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted. # Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from # Deer, Howie and Zussman, The rock-forming minerals, Longman. -# -------------------- +# -------------------- # Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich- -# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with -# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 +# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with +# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 # The volume (cm3/mol) is # Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) + -# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn) -# + z^2 / 2 * Av * f(I^0.5) -# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4 +# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn) +# + z^2 / 2 * Av * f(I^0.5) +# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4 # Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899). # 41.84 transforms cal/bar/mol into cm3/mol. # pb is pressure in bar. # W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation, -# W is fitted on measured solution densities. +# W is fitted on measured solution densities. # z is charge of the solute species. # Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic). # a0 is the ion-size parameter in the extended Debye-Hückel equation: -# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), -# a0 = -gamma x for cations, = 0 for anions. +# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), +# a0 = -gamma x for cations, = 0 for anions. # For details, consult ref. 1. # ============================================================================================= # The viscosity is calculated with a (modified) Jones-Dole equation: # viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i) # Parameters are for calculating the B and D terms: # -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 -# # b0 b1 b2 d1 d2 d3 tan +# # b0 b1 b2 d1 d2 d3 tan # z_i is absolute charge number, m_i is molality of i # B_i = b0 + b1 exp(-b2 * tc) # fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions @@ -1913,7 +2090,7 @@ END # n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 · m_i)d^3 / (2 + fI), fI is an ionic strength term. # For details, consult ref. 4. # -# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. +# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. # ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725. # ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113. # ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp diff --git a/database/Concrete_PHR.dat b/database/Concrete_PHR.dat new file mode 100644 index 000000000..ded8898f6 --- /dev/null +++ b/database/Concrete_PHR.dat @@ -0,0 +1,158 @@ +# Concrete minerals +# Read this file in your input file with +# INCLUDE$ c:\phreeqc\database\concrete_phr.dat + +PRINT; -reset false + +# # AFm (short for monosulfoaluminate) is an anion-exchanger, with the general formula Ca4Al2(Y-2)(OH)12:6H2O. +# # Listed are the solubilities of end-members in the neutral form as Y-AFm, and with 5% surface charge as Y-AFmsura. +# # +# # Example of the combination of the charged AFmsura and charge-balancing EDL calculations: +# SURFACE_MASTER_SPECIES +# Sura Sura+ +# SURFACE_SPECIES +# Sura+ = Sura+ +# SOLUTION 1 +# pH 7 charge +# REACTION 1 +# Ca3O3Al2O3 1 gypsum 1; 0.113 # MW gfw("Ca3O3Al2O3CaSO4(H2O)2") = 442.4. 0.113 for w/s = 20 +# SAVE solution 2 +# END + +# RATES +# Sum_all_AFmsura # Sums up with the single charge formula, Ca2Al... +# 10 tot_ss = 2 * equi("AFmsura") +# 20 SAVE (m - tot_ss) * time +# -end + +# USE solution 2 +# EQUILIBRIUM_PHASES 2 +# AFmsura 0 0 +# KINETICS 2 +# Sum_all_AFmsura; -formula H2O 0; -m0 0; -time_step 30 +# SURFACE 2 +# Sura Sum_all_AFmsura kin 0.05 8.6e3; -donnan debye 2 ; -equil 1 +# END + +PHASES +Portlandite # Reardon, 1990 + Ca(OH)2 = Ca+2 + 2 OH- + -log_k -5.19; -Vm 33.1 + +Gibbsite + Al(OH)3 + OH- = Al(OH)4- + -log_k -1.123; -Vm 32.2 + -analyt -7.234 1.068e-2 0 1.1829 # data from Wesolowski, 1992, GCA 56, 1065 + +# AFm with a single exchange site... +OH-AFm # Appelo, 2021 + Ca2AlOH(OH)6:6H2O = 2 Ca+2 + Al(OH)4- + 3 OH- + 6 H2O + -log_k -12.84; -Vm 185 +OH-AFmsura + Ca2Al(OH)0.95(OH)6:6H2O+0.05 = 2 Ca+2 + Al(OH)4- + OH- + 1.95 OH- + 6 H2O + -log_k -12.74; -Vm 185 + +Cl-AFm # Friedel's salt. Appelo, 2021 + Ca2AlCl(OH)6:2H2O = 2 Ca+2 + Al(OH)4- + Cl- + 2 OH- + 2 H2O + -log_k -13.68; -Vm 136 +Cl-AFmsura + Ca2AlCl0.95(OH)6:2H2O+0.05 = 2 Ca+2 + Al(OH)4- + 0.95 Cl- + 2 OH- + 2 H2O + -log_k -13.59; -Vm 136 + +# AFm with a double exchange site... +SO4-AFm # Monosulfoaluminate. Appelo, 2021 + Ca4Al2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Al(OH)4- + SO4-2 + 4 OH- + 6 H2O + -log_k -29.15; -Vm 309 +SO4-AFmsura + Ca4Al2(SO4)0.95(OH)12:6H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95 SO4-2 + 4 OH- + 6 H2O + -log_k -28.88; -Vm 309 + +SO4-OH-AFm # Hemisulfoaluminate. Appelo, 2021 + Ca4Al2(SO4)0.5(OH)(OH)12:9H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + 5 OH- + 9 H2O + -log_k -27.24; -Vm 340 +SO4-OH-AFmsura + Ca4Al2(SO4)0.475(OH)0.95(OH)12:9H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 4.95 OH- + 9 H2O + -log_k -26.94; -Vm 340 + +CO3-AFm # Monocarboaluminate. Appelo, 2021 + Ca4Al2(CO3)(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + CO3-2 + 4 OH- + 5 H2O + -log_k -31.32; -Vm 261 +CO3-AFmsura + Ca4Al2(CO3)0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95 CO3-2 + 4 OH- + 5 H2O + -log_k -31.05; -Vm 261 + +CO3-OH-AFm # Hemicarboaluminate. Appelo, 2021 + Ca4Al2(CO3)0.5(OH)(OH)12:5.5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 CO3-2 + 5 OH- + 5.5 H2O + -log_k -29.06; -Vm 284 +CO3-OH-AFmsura + Ca4Al2(CO3)0.475(OH)0.95(OH)12:5.5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 CO3-2 + 4.95 OH- + 5.5 H2O + -log_k -28.84; -Vm 284 + +SO4-Cl-AFm # Kuzel's salt. Appelo, 2021 + Ca4Al2(SO4)0.5Cl(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + Cl- + 4 OH- + 5 H2O + -log_k -28.52; -Vm 290 +SO4-Cl-AFmsura + Ca4Al2(SO4)0.475Cl0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 0.95 Cl- + 4 OH- + 5 H2O + -log_k -28.41; -Vm 290 + +SO4-AFem # Lothenbach 2019 + Ca4Fe2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + SO4-2 + 4 OH- + 6 H2O + -log_k -31.57; -Vm 321 +CO3-AFem # Lothenbach 2019 + Ca4Fe2(CO3)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + CO3-2 + 4 OH- + 6 H2O + -log_k -34.59; -Vm 292 +CO3-OH-AFem # Lothenbach 2019. ?? 3.5 H2O?? + Ca4Fe2(CO3)0.5(OH)(OH)12:3.5H2O = 4 Ca+2 + 2 Fe(OH)4- + 0.5 CO3-2 + 5 OH- + 3.5 H2O + -log_k -30.83; -Vm 273 + +Ettringite # Matschei, 2007, fig. 27 + Ca6Al2(SO4)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 SO4-2 + 4 OH- + 26 H2O + -log_k -44.8; -Vm 707 + -analyt 334.09 0 -26251 -117.57 # 5 - 75 C + +CO3-ettringite # Matschei, 2007, tbl 13 + Ca6Al2(CO3)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 CO3-2 + 4 OH- + 26 H2O; + -log_k -46.50; -Vm 652 + +C2AH8 # Matschei, fig. 19 + Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O + -log_k -13.55; -Vm 184 + -analyt -225.37 -0.12380 0 100.522 # 1 - 50 ºC + +CAH10 # Matschei, fig. 19 + CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O + -log_k -7.60; -Vm 194 + -delta_h 43.2 # 1 - 20 ºC + +Hydrogarnet_Al # Matschei, 2007, Table 5 + (CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH- + -log_k -20.84; -Vm 150 + # -analyt -20.64 -0.002 0 0.16 # 5 - 105 ºC + # -delta_h 6.4 kJ # Geiger et al., 2012, AM 97, 1252-1255 + +Hydrogarnet_Fe # Lothenbach 2019 + (CaO)3Fe2O3(H2O)6 = 3 Ca+2 + 2 Fe(OH)4- + 4 OH- + -log_k -26.3; -Vm 155 + +Hydrogarnet_Si # Matschei, 2007, Table 6 + Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH- + -log_k -33.69; -Vm 143 + -analyt -476.84 -0.2598 0 210.38 # 5 - 85 ºC + +Jennite # CSH2.1. Lothenbach 2019 + Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4- + -log_k -13.12; -Vm 78.4 + +Tobermorite-I # Lothenbach 2019 + CaSi1.2O3.4:1.6H2O + 0.6 H2O = Ca+2 + 0.8 OH- + 1.2 H3SiO4- + -log_k -6.80; -Vm 70.4 + +Tobermorite-II # Lothenbach 2019 + Ca0.833SiO2.833:1.333H2O + 0.5 H2O = 0.833Ca+2 + 0.666 OH- + H3SiO4- + -log_k -7.99; -Vm 58.7 + +PRINT; -reset true +# Refs +# Appelo 2021, Cem. Concr. Res. 140, https://doi.org/10.1016/j.cemconres.2020.106270. +# Lothenbach, B. et al. 2019, Cem. Concr. Res. 115, 472-506. +# Matschei, T. et al., 2007, Cem. Concr. Res. 37, 1379-1410. \ No newline at end of file diff --git a/database/Concrete_PZ.dat b/database/Concrete_PZ.dat new file mode 100644 index 000000000..69745ec43 --- /dev/null +++ b/database/Concrete_PZ.dat @@ -0,0 +1,195 @@ +# Concrete minerals for use with +# DATABASE c:\phreeqc\database\pitzer.dat +# Read this file in your input file with +# INCLUDE$ c:\phreeqc\database\concrete_pz.dat + +PRINT; -reset false + +SOLUTION_MASTER_SPECIES +Al Al(OH)4- 0 Al 26.9815 +H(0) H2 0 H +O(0) O2 0 O +SOLUTION_SPECIES +Al(OH)4- = Al(OH)4-; -dw 1.04e-9 # dw from Mackin & Aller, 1983, GCA 47, 959 +2 H2O = O2 + 4 H+ + 4 e-; log_k -86.08; delta_h 134.79 kcal; -dw 2.35e-9 +2 H+ + 2 e- = H2; log_k -3.15; delta_h -1.759 kcal; -dw 5.13e-9 + +PITZER # Using data from Weskolowski, 1992, GCA +#Park & Englezos 99 The model Pitzer coeff's are different from pitzer.dat, data are everywhere below the calc'd osmotic from Weskolowski. +-B0 + Al(OH)4- K+ -0.0669 0 0 8.24e-3 + Al(OH)4- Na+ -0.0289 0 0 1.18e-3 +-B1 + Al(OH)4- K+ 0.668 0 0 -1.93e-2 + Al(OH)4- Na+ 0.461 0 0 -2.33e-3 +-C0 + Al(OH)4- K+ 0.0499 0 0 -3.63e-3 + Al(OH)4- Na+ 0.0073 0 0 -1.56e-4 +-THETA + Al(OH)4- Cl- -0.0233 0 0 -8.11e-4 + Al(OH)4- OH- 0.0718 0 0 -7.29e-4 + # Al(OH)4- SO4-2 -0.012 +-PSI + Al(OH)4- Cl- K+ 0.0009 0 0 9.94e-4 + Al(OH)4- Cl- Na+ 0.0048 0 0 1.32e-4 + Al(OH)4- OH- Na+ -0.0048 0 0 1.00e-4 + Al(OH)4- OH- K+ 0 0 0 0 + Al(OH)4- K+ Na+ 0 0 0 0 +END + +# # AFm (short for monosulfoaluminate) is an anion-exchanger, with the general formula Ca4Al2(Y-2)(OH)12:6H2O. +# # Listed are the solubilities of end-members in the neutral form as Y-AFm, and with 5% surface charge as Y-AFmsura. +# # +# # Example of the combination of the charged AFmsura and charge-balancing EDL calculations: +# SURFACE_MASTER_SPECIES +# Sura Sura+ +# SURFACE_SPECIES +# Sura+ = Sura+ +# SOLUTION 1 +# pH 7 charge +# REACTION 1 +# Ca3O3Al2O3 1 gypsum 1; 0.113 # MW gfw("Ca3O3Al2O3CaSO4(H2O)2") = 442.4. 0.113 for w/s = 20 +# SAVE solution 2 +# END + +# RATES +# Sum_all_AFmsura # Sums up with the single charge formula, Ca2Al... +# 10 tot_ss = 2 * equi("AFmsura") +# 20 SAVE (m - tot_ss) * time +# -end + +# USE solution 2 +# EQUILIBRIUM_PHASES 2 +# AFmsura 0 0 +# KINETICS 2 +# Sum_all_AFmsura; -formula H2O 0; -m0 0; -time_step 30 +# SURFACE 2 +# Sura Sum_all_AFmsura kin 0.05 8.6e3; -donnan debye 2 ; -equil 1 +# END + +PHASES +O2(g) + O2 = O2; -log_k -2.8983 + -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 +H2(g) + H2 = H2; -log_k -3.1050 + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + +Portlandite # Reardon, 1990 + Ca(OH)2 = Ca+2 + 2 OH- + -log_k -5.19; -Vm 33.1 + +Gibbsite + Al(OH)3 + OH- = Al(OH)4- + -log_k -1.123; -Vm 32.2 + -analyt -7.234 1.068e-2 0 1.1829 # data from Wesolowski, 1992, GCA 56, 1065 + +# AFm with a single exchange site... +OH-AFm # Appelo, 2021 + Ca2AlOH(OH)6:6H2O = 2 Ca+2 + Al(OH)4- + 3 OH- + 6 H2O + -log_k -12.84; -Vm 185 +OH-AFmsura + Ca2Al(OH)0.95(OH)6:6H2O+0.05 = 2 Ca+2 + Al(OH)4- + OH- + 1.95 OH- + 6 H2O + -log_k -12.74; -Vm 185 + +Cl-AFm # Friedel's salt. Appelo, 2021 + Ca2AlCl(OH)6:2H2O = 2 Ca+2 + Al(OH)4- + Cl- + 2 OH- + 2 H2O + -log_k -13.68; -Vm 136 +Cl-AFmsura + Ca2AlCl0.95(OH)6:2H2O+0.05 = 2 Ca+2 + Al(OH)4- + 0.95 Cl- + 2 OH- + 2 H2O + -log_k -13.59; -Vm 136 + +# AFm with a double exchange site... +SO4-AFm # Monosulfoaluminate. Appelo, 2021 + Ca4Al2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Al(OH)4- + SO4-2 + 4 OH- + 6 H2O + -log_k -29.15; -Vm 309 +SO4-AFmsura + Ca4Al2(SO4)0.95(OH)12:6H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95 SO4-2 + 4 OH- + 6 H2O + -log_k -28.88; -Vm 309 + +SO4-OH-AFm # Hemisulfoaluminate. Appelo, 2021 + Ca4Al2(SO4)0.5(OH)(OH)12:9H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + 5 OH- + 9 H2O + -log_k -27.24; -Vm 340 +SO4-OH-AFmsura + Ca4Al2(SO4)0.475(OH)0.95(OH)12:9H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 4.95 OH- + 9 H2O + -log_k -26.94; -Vm 340 + +CO3-AFm # Monocarboaluminate. Appelo, 2021 + Ca4Al2(CO3)(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + CO3-2 + 4 OH- + 5 H2O + -log_k -31.32; -Vm 261 +CO3-AFmsura + Ca4Al2(CO3)0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95 CO3-2 + 4 OH- + 5 H2O + -log_k -31.05; -Vm 261 + +CO3-OH-AFm # Hemicarboaluminate. Appelo, 2021 + Ca4Al2(CO3)0.5(OH)(OH)12:5.5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 CO3-2 + 5 OH- + 5.5 H2O + -log_k -29.06; -Vm 284 +CO3-OH-AFmsura + Ca4Al2(CO3)0.475(OH)0.95(OH)12:5.5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 CO3-2 + 4.95 OH- + 5.5 H2O + -log_k -28.84; -Vm 284 + +SO4-Cl-AFm # Kuzel's salt. Appelo, 2021 + Ca4Al2(SO4)0.5Cl(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + Cl- + 4 OH- + 5 H2O + -log_k -28.52; -Vm 290 +SO4-Cl-AFmsura + Ca4Al2(SO4)0.475Cl0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 0.95 Cl- + 4 OH- + 5 H2O + -log_k -28.41; -Vm 290 + +# No Fe(OH)4- in Pitzer... +# SO4-AFem # Lothenbach 2019 + # Ca4Fe2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + SO4-2 + 4 OH- + 6 H2O + # -log_k -31.57; -Vm 321 +# CO3-AFem # Lothenbach 2019 + # Ca4Fe2(CO3)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + CO3-2 + 4 OH- + 6 H2O + # -log_k -34.59; -Vm 292 +# CO3-OH-AFem # Lothenbach 2019. ?? 3.5 H2O?? + # Ca4Fe2(CO3)0.5(OH)(OH)12:3.5H2O = 4 Ca+2 + 2 Fe(OH)4- + 0.5 CO3-2 + 5 OH- + 3.5 H2O + # -log_k -30.83; -Vm 273 + +Ettringite # Matschei, 2007, fig. 27 + Ca6Al2(SO4)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 SO4-2 + 4 OH- + 26 H2O + -log_k -44.8; -Vm 707 + -analyt 334.09 0 -26251 -117.57 # 5 - 75 C + +CO3-ettringite # Matschei, 2007, tbl 13 + Ca6Al2(CO3)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 CO3-2 + 4 OH- + 26 H2O; + -log_k -46.50; -Vm 652 + +C2AH8 # Matschei, fig. 19 + Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O + -log_k -13.55; -Vm 184 + -analyt -225.37 -0.12380 0 100.522 # 1 - 50 ºC + +CAH10 # Matschei, fig. 19 + CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O + -log_k -7.60; -Vm 194 + -delta_h 43.2 # 1 - 20 ºC + +Hydrogarnet_Al # Matschei, 2007, Table 5 + (CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH- + -log_k -20.84; -Vm 150 + # -analyt -20.64 -0.002 0 0.16 # 5 - 105 ºC + # -delta_h 6.4 kJ # Geiger et al., 2012, AM 97, 1252-1255 + +Hydrogarnet_Si # Matschei, 2007, Table 6 + Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH- + -log_k -33.69; -Vm 143 + -analyt -476.84 -0.2598 0 210.38 # 5 - 85 ºC + +Jennite # CSH2.1. Lothenbach 2019 + Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4- + -log_k -13.12; -Vm 78.4 + +Tobermorite-I # Lothenbach 2019 + CaSi1.2O3.4:1.6H2O + 0.6 H2O = Ca+2 + 0.8 OH- + 1.2 H3SiO4- + -log_k -6.80; -Vm 70.4 + +Tobermorite-II # Lothenbach 2019 + Ca0.833SiO2.833:1.333H2O + 0.5 H2O = 0.833Ca+2 + 0.666 OH- + H3SiO4- + -log_k -7.99; -Vm 58.7 + +PRINT; -reset true +# Refs +# Appelo 2021, Cem. Concr. Res. 140, https://doi.org/10.1016/j.cemconres.2020.106270 +# Lothenbach, B. et al. 2019, Cem. Concr. Res. 115, 472-506. +# Matschei, T. et al., 2007, Cem. Concr. Res. 37, 1379-1410. \ No newline at end of file diff --git a/database/kinetic_rates.dat b/database/kinetic_rates.dat new file mode 100644 index 000000000..6f9ae3e6f --- /dev/null +++ b/database/kinetic_rates.dat @@ -0,0 +1,152 @@ +# Subroutines for calculating mineral dissolution rates from compilations by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023. +# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters. + # The data are entered in a KINETICS block with -parms. For example for the Albite rate of Palandri and Kharaka, Table 13: + + # KINETICS 1 + # Albite_PK + # -formula NaAlSi3O8 + + # # parms affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH + # # parm number 1 2 3, 4 5 6, 7 8, 9 10 11 + + # -parms 0 1 1, -10.16 65.0 0.457, -12.56 69.8, -15.60 71.0 -0.572 # parms 4-11 from TABLE 13 + + # In the RATES block, they are stored in memory, and retrieved by the subroutine calc_value("Palandri_rate"). + + # RATES + # Albite_PK # Palandri and Kharaka, 2004 + # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END + # 20 put(affinity, -99, 1) # store value in memory + # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i + # 40 SAVE calc_value("Palandri_rate") + # -end + +# For an example file using the rates, see: kinetic_rates.phr in https://www.hydrochemistry.eu/exmpls/kin_silicates.html + +# References +# Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068. +# Sverdrup, H.U., Oelkers, E., Erlandsson Lampa, M., Belyazid, S., Kurz, D. and Akselsson, C. (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58. +# Hermanská, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2022. A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807 +# Hermanská, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2023. A comprehensive and consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology, p.121632. + +CALCULATE_VALUES +Palandri_rate +# in KINETICS, define 11 parms: +# affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH +# parm number 1 2 3, 4 5 6, 7 8, 9 10 11 +10 affinity = get(-99, 1) # retrieve number from memory +20 +30 REM # specific area m2/mol, surface roughness +40 sp_area = get(-99, 2) : roughness = get(-99, 3) +50 +60 REM # temperature factor, gas constant +70 dif_temp = 1 / TK - 1 / 298 : R = 2.303 * 8.314e-3 : dT_R = dif_temp / R +80 +90 REM # rate by H+ +100 lgk_H = get(-99, 4) : e_H = get(-99, 5) : nH = get(-99, 6) +110 rate_H = 10^(lgk_H - e_H * dT_R) * ACT("H+")^nH +120 +130 REM # rate by hydrolysis +140 lgk_H2O = get(-99, 7) : e_H2O = get(-99, 8) +150 rate_H2O = 10^(lgk_H2O - e_H2O * dT_R) +160 +170 REM # rate by OH- +180 lgk_OH = get(-99, 9) : e_OH = get(-99, 10) : nOH = get(-99, 11) +190 rate_OH = 10^(lgk_OH - e_OH * dT_R) * ACT("H+")^nOH +200 +210 rate = rate_H + rate_H2O + rate_OH +220 area = sp_area * M0 * (M / M0)^0.67 +230 +240 rate = area * roughness * rate * affinity +250 SAVE rate * TIME +-end + +Sverdrup_rate +# in KINETICS, define 34 parms: +# affinity m^2/mol roughness, temperature_factors (TABLE 4): e_H e_H2O e_CO2 e_OA e_OH,\ +# (TABLE 3): pkH nH yAl CAl xBC CBC, pKH2O yAl CAl xBC CBC zSi CSi, pKCO2 nCO2 pkOrg nOrg COrg, pkOH wOH yAl CAl xBC CBC zSi CSi +10 affinity = get(-99, 1) +20 +30 REM # specific area m2/mol, surface roughness +40 sp_area = get(-99, 2) : roughness = get(-99, 3) +50 +60 REM # temperature factors +70 dif_temp = 1 / TK - 1 / 281 +80 e_H = get(-99, 4) : e_H2O = get(-99, 5) : e_CO2 = get(-99, 6) : e_OA = get(-99, 7) : e_OH = get(-99, 8) +90 +100 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +110 aAl = act("Al+3") +120 aSi = act("H4SiO4") +130 R = tot("OrganicMatter") +140 +150 REM # rate by H+ +160 pkH = get(-99, 9) : nH = get(-99, 10) : yAl = get(-99, 11) : CAl = get(-99, 12) : xBC = get(-99, 13) : CBC = get(-99, 14) +170 pk_H = pkH - 3 + e_H * dif_temp +180 CAl = CAl * 1e-6 +190 CBC = CBC * 1e-6 +200 rate_H = 10^-pk_H * ACT("H+")^nH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC) +210 +220 REM # rate by hydrolysis +230 pkH2O = get(-99, 15) : yAl = get(-99, 16) : CAl = get(-99, 17) : xBC = get(-99, 18) : CBC = get(-99, 19) : zSi = get(-99, 20) : CSi = get(-99, 21) +240 CAl = CAl * 1e-6 +250 CBC = CBC * 1e-6 +260 CSi = CSi * 1e-6 +270 pk_H2O = pkH2O - 3 + e_H2O * dif_temp +280 rate_H2O = 10^-pk_H2O / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi) +290 +300 REM # rate by CO2 +310 pKCO2 = get(-99, 22) : nCO2 = get(-99, 23) +320 pk_CO2 = pkCO2 - 3 + e_CO2 * dif_temp +330 rate_CO2 = 10^-pk_CO2 * SR("CO2(g)")^nCO2 +340 +350 REM # rate by Organic Acids +360 pkOrg = get(-99, 24) : nOrg = get(-99, 25) : COrg = get(-99, 26) +370 COrg = COrg * 1e-6 +380 pk_Org = pkOrg - 3 + e_OA * dif_temp +390 rate_Org = 10^-pk_Org * (R / (1 + R / COrg))^nOrg +400 +410 REM # rate by OH- +420 pkOH = get(-99, 27) : wOH = get(-99, 28) : yAl = get(-99, 29) : CAl = get(-99, 30) : xBC = get(-99, 31) : CBC = get(-99, 32) : zSi = get(-99, 33) : CSi = get(-99, 34) +430 CAl = CAl * 1e-6 +440 CBC = CBC * 1e-6 +450 CSi = CSi * 1e-6 +460 pk_OH = pkOH - 3 + e_OH * dif_temp +470 rate_OH = 10^-pk_OH * ACT("OH-")^wOH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi)# : print rate_OH +480 +490 rate = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH +500 area = sp_area * M0 * (M / M0)^0.67 +510 +520 rate = roughness * area * rate * affinity +530 SAVE rate * TIME +-end + +Hermanska_rate +# in KINETICS, define 14 parms: +# parms affinity m^2/mol roughness, (TABLE 2): (acid)logk25 Aa Ea na (neutral)logk25 Ab Eb (basic)logk25 Ac Ec nc +# (Note that logk25 values are not used, they were transformed to A's.) +10 affinity = get(-99, 1) # retrieve number from memory +20 +30 REM # specific area m2/mol, surface roughness +40 sp_area = get(-99, 2) : roughness = get(-99, 3) +50 +60 REM # gas constant * Tk, act("H+") +70 RT = 8.314e-3 * TK : aH = act("H+") +80 +90 REM # rate by H+ +100 lgk_H = get(-99, 4) : Aa = get(-99, 5) : e_H = get(-99, 6) : nH = get(-99, 7) +110 rate_H = Aa * exp(- e_H / RT) * aH^nH +120 +130 REM # rate by hydrolysis +140 lgk_H2O = get(-99, 8) : Ab = get(-99, 9) : e_H2O = get(-99, 10) +150 rate_H2O = Ab * exp(- e_H2O / RT) +160 +170 REM # rate by OH- +180 lgk_OH = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14) +190 rate_OH = Ac * exp(- e_OH / RT) * aH^nOH +200 +210 rate = rate_H + rate_H2O + rate_OH +220 area = sp_area * M0 * (M / M0)^0.67 +230 +240 rate = area * roughness * rate * affinity +250 SAVE rate * TIME +-end diff --git a/database/phreeqc.dat b/database/phreeqc.dat index 65c1656f4..d632cbd49 100644 --- a/database/phreeqc.dat +++ b/database/phreeqc.dat @@ -4,1016 +4,1014 @@ SOLUTION_MASTER_SPECIES # -#element species alk gfw_formula element_gfw +#element species alk gfw_formula element_gfw # -H H+ -1.0 H 1.008 -H(0) H2 0 H -H(1) H+ -1.0 0 -E e- 0 0.0 0 -O H2O 0 O 16.0 -O(0) O2 0 O -O(-2) H2O 0 0 -Ca Ca+2 0 Ca 40.08 -Mg Mg+2 0 Mg 24.312 -Na Na+ 0 Na 22.9898 -K K+ 0 K 39.102 -Fe Fe+2 0 Fe 55.847 -Fe(+2) Fe+2 0 Fe -Fe(+3) Fe+3 -2.0 Fe -Mn Mn+2 0 Mn 54.938 -Mn(+2) Mn+2 0 Mn -Mn(+3) Mn+3 0 Mn -Al Al+3 0 Al 26.9815 -Ba Ba+2 0 Ba 137.34 -Sr Sr+2 0 Sr 87.62 -Si H4SiO4 0 SiO2 28.0843 -Cl Cl- 0 Cl 35.453 -C CO3-2 2.0 HCO3 12.0111 -C(+4) CO3-2 2.0 HCO3 -C(-4) CH4 0 CH4 -Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 -S SO4-2 0 SO4 32.064 -S(6) SO4-2 0 SO4 -S(-2) HS- 1.0 S -N NO3- 0 N 14.0067 +H H+ -1.0 H 1.008 +H(0) H2 0 H +H(1) H+ -1.0 H +E e- 0 0 0 +O H2O 0 O 16.0 +O(0) O2 0 O +O(-2) H2O 0 0 +Ca Ca+2 0 Ca 40.08 +Mg Mg+2 0 Mg 24.312 +Na Na+ 0 Na 22.9898 +K K+ 0 K 39.102 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2.0 Fe +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Al Al+3 0 Al 26.9815 +Ba Ba+2 0 Ba 137.34 +Sr Sr+2 0 Sr 87.62 +Si H4SiO4 0 SiO2 28.0843 +Cl Cl- 0 Cl 35.453 +C CO3-2 2.0 HCO3 12.0111 +C(+4) CO3-2 2.0 HCO3 +C(-4) CH4 0 CH4 +Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 +S SO4-2 0 SO4 32.064 +S(6) SO4-2 0 SO4 +S(-2) HS- 1.0 S +N NO3- 0 N 14.0067 N(+5) NO3- 0 N N(+3) NO2- 0 N -N(0) N2 0 N +N(0) N2 0 N N(-3) NH4+ 0 N 14.0067 -#Amm AmmH+ 0 AmmH 17.031 -B H3BO3 0 B 10.81 -P PO4-3 2.0 P 30.9738 -F F- 0 F 18.9984 -Li Li+ 0 Li 6.939 -Br Br- 0 Br 79.904 -Zn Zn+2 0 Zn 65.37 -Cd Cd+2 0 Cd 112.4 -Pb Pb+2 0 Pb 207.19 -Cu Cu+2 0 Cu 63.546 -Cu(+2) Cu+2 0 Cu -Cu(+1) Cu+1 0 Cu +#Amm AmmH+ 0 AmmH 17.031 +B H3BO3 0 B 10.81 +P PO4-3 2.0 P 30.9738 +F F- 0 F 18.9984 +Li Li+ 0 Li 6.939 +Br Br- 0 Br 79.904 +Zn Zn+2 0 Zn 65.37 +Cd Cd+2 0 Cd 112.4 +Pb Pb+2 0 Pb 207.19 +Cu Cu+2 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu +Cu(+1) Cu+1 0 Cu # redox-uncoupled gases -Hdg Hdg 0 Hdg 2.016 # H2 gas -Oxg Oxg 0 Oxg 32 # O2 gas -Mtg Mtg 0 Mtg 16.032 # CH4 gas +Hdg Hdg 0 Hdg 2.016 # H2 gas +Oxg Oxg 0 Oxg 32 # O2 gas +Mtg Mtg 0 Mtg 16.032 # CH4 gas Sg H2Sg 0.0 H2Sg 32.064 # H2S gas -Ntg Ntg 0 Ntg 28.0134 # N2 gas +Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES H+ = H+ - -gamma 9.0 0 - -dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 3. -# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc -# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75))) + -gamma 9.0 0 -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 + -dw 9.31e-9 838 16.315 0.809 2.376 24.01 # The dw parameters are defined in ref. 3. +# Dw(25 C) dw_T a a2 visc a3 +# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^2.353 + +# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024 +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. +# a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10) (not used in this database.) +# -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database) e- = e- H2O = H2O + -dw 2.299e-9 -254 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence -Ca+2 = Ca+2 - -gamma 5.0 0.1650 - -dw 0.793e-9 97 3.4 24.6 - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2 - -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.30 # ref. 4, CaCl2 < 6 M -Mg+2 = Mg+2 - -gamma 5.5 0.20 - -dw 0.705e-9 111 2.4 13.7 - -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 - -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 +Li+ = Li+ + -gamma 6.0 0 # The apparent volume parameters are defined in ref. 1 & 2 + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 + -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl + -dw 1.03e-9 -14 4.03 0.8341 1.679 Na+ = Na+ - -gamma 4.0 0.075 + -gamma 4.0 0.075 -gamma 4.08 0.082 # halite solubility - -dw 1.33e-9 122 1.52 3.70 - -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 -# for calculating densities (rho) when I > 3... - # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 + # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 # for densities (rho) when I > 3. -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 + -dw 1.33e-9 75 3.627 0 0.7037 K+ = K+ - -gamma 3.5 0.015 - -dw 1.96e-9 395 2.5 21 - -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 + -gamma 3.5 0.015 + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 -viscosity 0.116 -0.191 1.52e-2 1.40e-2 2.59e-2 0.9028 -Fe+2 = Fe+2 - -gamma 6.0 0 - -dw 0.719e-9 - -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 -Mn+2 = Mn+2 - -gamma 6.0 0 - -dw 0.688e-9 - -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 -Al+3 = Al+3 - -gamma 9.0 0 - -dw 0.559e-9 - -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353. -Ba+2 = Ba+2 - -gamma 5.0 0 - -gamma 4.0 0.153 # Barite solubility - -dw 0.848e-9 100 - -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 - -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 + -dw 1.96e-9 254 3.484 0 0.1964 +Mg+2 = Mg+2 + -gamma 5.5 0.20 + -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 + -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 + -dw 0.705e-9 -4 5.569 0 1.047 +Ca+2 = Ca+2 + -gamma 5.0 0.1650 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 + -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.30 # ref. 4, CaCl2 < 6 M + -dw 0.792e-9 34 5.411 0 1.046 Sr+2 = Sr+2 -gamma 5.260 0.121 - -dw 0.794e-9 161 - -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 + -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 + -dw 0.794e-9 160 0.680 0.767 1e-9 0.912 +Ba+2 = Ba+2 + -gamma 5.0 0 + -gamma 4.0 0.153 # Barite solubility + -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 + -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 + -dw 0.848e-9 174 10.53 0 3.0 +Fe+2 = Fe+2 + -gamma 6.0 0 + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 + -dw 0.719e-9 +Mn+2 = Mn+2 + -gamma 6.0 0 + -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 + -dw 0.688e-9 +Al+3 = Al+3 + -gamma 9.0 0 + -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353. + -dw 0.559e-9 H4SiO4 = H4SiO4 - -dw 1.10e-9 - -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 + -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 + -dw 1.10e-9 Cl- = Cl- - -gamma 3.5 0.015 + -gamma 3.5 0.015 -gamma 3.63 0.017 # cf. pitzer.dat - -dw 2.03e-9 194 1.6 6.9 - -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 - -viscosity 0 0 0 0 0 0 1 # the reference solute + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 + -viscosity 0 0 0 0 0 0 1 # the reference solute + -dw 2.033e-9 216 3.160 0.2071 0.7432 CO3-2 = CO3-2 -gamma 5.4 0 - -dw 0.955e-9 28.9 14.3 98.1 - -Vm 8.69 -10.2 -20.31 -0.131 4.65 0 3.75 0 -4.04e-2 0.678 - -viscosity 0 0.301 4.12e-2 1.44e-3 1.41e-2 1.364 -2.00 + -Vm 6.09 -2.78 -0.405 -5.30 5.02 0 0.169 101 -1.38e-2 0.9316 + -viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147 + -dw 0.955e-9 -103 2.246 7.13e-2 0.3686 SO4-2 = SO4-2 - -gamma 5.0 -0.04 - -dw 1.07e-9 187 2.64 22.6 - -Vm 9.379 3.26 0 -7.13 4.30 0 0 0 -3.73e-2 0 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC - -viscosity -1.83 1.907 4.8e-4 1.7e-3 -1.60e-2 4.40 -0.143 + -gamma 5.0 -0.04 + -Vm -7.77 43.17 141.1 -42.45 3.794 1.40e-2 0 100.9 -5.713e-2 1.011e-4 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC + -viscosity -0.7887 0.813 1.86e-3 1.27e-3 -1.38e-2 4.668 -9.86e-2 + -dw 1.07e-9 -109 17 NO3- = NO3- -gamma 3.0 0 - -dw 1.9e-9 184 1.85 3.85 - -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 + -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 -viscosity 8.37e-2 -0.458 1.54e-2 0.340 1.79e-2 5.02e-2 0.7381 + -dw 1.90e-9 104 1.11 #AmmH+ = AmmH+ # -gamma 2.5 0 -# -dw 1.98e-9 312 0.95 4.53 -# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 +# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 +# -dw 1.98e-9 178 3.747 0 1.220 H3BO3 = H3BO3 + -Vm 7.0643 8.8547 3.5844 -3.1451 -0.20 # supcrt -dw 1.1e-9 - -Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt PO4-3 = PO4-3 - -gamma 4.0 0 - -dw 0.612e-9 - -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 + -gamma 4.0 0 + -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 + -dw 0.612e-9 F- = F- - -gamma 3.5 0 - -dw 1.46e-9 10 - -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 -Li+ = Li+ - -gamma 6.0 0 - -dw 1.03e-9 80 - -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 - -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 + -gamma 3.5 0 + -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 + -viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 + -dw 1.46e-9 -36 4.352 Br- = Br- - -gamma 3.0 0 - -dw 2.01e-9 258 - -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 + -gamma 3.0 0 + -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.820 + -dw 2.01e-9 139 2.94 0 1.304 Zn+2 = Zn+2 - -gamma 5.0 0 - -dw 0.715e-9 - -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 + -gamma 5.0 0 + -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 + -dw 0.715e-9 Cd+2 = Cd+2 - -dw 0.717e-9 - -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 + -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 + -dw 0.717e-9 Pb+2 = Pb+2 - -dw 0.945e-9 - -Vm -.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt + -Vm -0.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt + -dw 0.945e-9 Cu+2 = Cu+2 - -gamma 6.0 0 - -dw 0.733e-9 - -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 + -gamma 6.0 0 + -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 + -dw 0.733e-9 # redox-uncoupled gases Hdg = Hdg # H2 - -dw 5.13e-9 - -Vm 6.52 0.78 0.12 # supcrt + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 Oxg = Oxg # O2 - -dw 2.35e-9 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 Mtg = Mtg # CH4 - -dw 1.85e-9 - -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 Ntg = Ntg # N2 - -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 -Vm 7 # Pray et al., 1952, IEC 44. 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 H2Sg = H2Sg # H2S - -dw 2.1e-9 - -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 # aqueous species H2O = OH- + H+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 -gamma 3.5 0 - -dw 5.27e-9 548 0.52 1e-10 - -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 + -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH + -dw 5.27e-9 478 0.8695 2 H2O = O2 + 4 H+ + 4 e- - -log_k -86.08 + -log_k -86.08 -delta_h 134.79 kcal - -dw 2.35e-9 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 2 H+ + 2 e- = H2 - -log_k -3.15 + -log_k -3.15 -delta_h -1.759 kcal - -dw 5.13e-9 - -Vm 6.52 0.78 0.12 # supcrt + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 H+ + Cl- = HCl -log_k -0.5 -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50°C -gamma 0 0.4256 -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 CO3-2 + H+ = HCO3- - -log_k 10.329 - -delta_h -3.561 kcal + -log_k 10.329; -delta_h -3.561 kcal -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 - -gamma 5.4 0 - -dw 1.18e-9 -182 0.351 -4.94 - -Vm 9.03 -7.03e-2 -13.38 0 2.05 0 0 128 0 0.8242 - -viscosity 0 0.117 -2.91e-2 0 0 0 0.896 + -gamma 5.4 0 + -Vm 10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144 + -viscosity -0.6 1.366 -1.216e-2 0e-2 3.139e-2 -1.135 1.253 + -dw 1.18e-9 -190 11.386 CO3-2 + 2 H+ = CO2 + H2O - -log_k 16.681 - -delta_h -5.738 kcal - -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 - -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 - -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 - -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 + -log_k 16.681 + -delta_h -5.738 kcal + -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 + -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T - -log_k -1.8 + -log_k -1.8 -analytical_expression 8.68 -0.0103 -2190 - -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 - -Vm 14.58 1.84 4.14 -2.46 -3.20 + -Vm 14.58 1.84 4.14 -2.46 -3.20 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O - -log_k 41.071 + -log_k 41.071 -delta_h -61.039 kcal - -dw 1.85e-9 - -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm .01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 SO4-2 + H+ = HSO4- - -log_k 1.988 - -delta_h 3.85 kcal - -analytic -56.889 0.006473 2307.9 19.8858 - -dw 1.33e-9 - -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -log_k 1.988; -delta_h 3.85 kcal + -analytic -56.889 0.006473 2307.9 19.8858 + -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -viscosity 0.5 -6.97e-2 6.07e-2 1e-5 -0.1333 0.4865 0.7987 + -dw 1.22e-9 1000 15.0 2.861 HS- = S-2 + H+ - -log_k -12.918 - -delta_h 12.1 kcal - -gamma 5.0 0 - -dw 0.731e-9 + -log_k -12.918 + -delta_h 12.1 kcal + -gamma 5.0 0 + -dw 0.731e-9 SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O - -log_k 33.65 + -log_k 33.65 -delta_h -60.140 kcal - -gamma 3.5 0 - -dw 1.73e-9 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt + -dw 1.73e-9 HS- + H+ = H2S - -log_k 6.994 - -delta_h -5.30 kcal + -log_k 6.994; -delta_h -5.30 kcal -analytical -11.17 0.02386 3279.0 - -dw 2.1e-9 - -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 2H2S = (H2S)2 # activity correction for H2S solubility at high P, T -analytical_expression 10.227 -0.01384 -2200 - -dw 2.1e-9 - -Vm 36.41 -71.95 0 0 2.58 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 H2Sg = HSg- + H+ - -log_k -6.994 - -delta_h 5.30 kcal + -log_k -6.994; -delta_h 5.30 kcal -analytical_expression 11.17 -0.02386 -3279.0 - -gamma 3.5 0 - -dw 1.73e-9 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt + -dw 1.73e-9 2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T -analytical_expression 10.227 -0.01384 -2200 - -dw 2.1e-9 - -Vm 36.41 -71.95 0 0 2.58 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 NO3- + 2 H+ + 2 e- = NO2- + H2O - -log_k 28.570 + -log_k 28.570 -delta_h -43.760 kcal - -gamma 3.0 0 - -dw 1.91e-9 - -Vm 5.5864 5.8590 3.4472 -3.0212 1.1847 # supcrt + -gamma 3.0 0 + -Vm 5.5864 5.8590 3.4472 -3.0212 1.1847 # supcrt + -dw 1.91e-9 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O - -log_k 207.08 - -delta_h -312.130 kcal - -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 - -Vm 7 # Pray et al., 1952, IEC 44. 1146 -#AmmH+ = Amm + H+ + -log_k 207.08 + -delta_h -312.130 kcal + -Vm 7 # Pray et al., 1952, IEC 44. 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O -log_k 119.077 -delta_h -187.055 kcal -gamma 2.5 0 - -dw 1.98e-9 312 0.95 4.53 - -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 + -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + -dw 1.98e-9 178 3.747 0 1.220 +#AmmH+ = Amm + H+ NH4+ = NH3 + H+ - -log_k -9.252 - -delta_h 12.48 kcal + -log_k -9.252 + -delta_h 12.48 kcal -analytic 0.6322 -0.001225 -2835.76 - -dw 2.28e-9 - -Vm 6.69 2.8 3.58 -2.88 1.43 + -Vm 6.69 2.8 3.58 -2.88 1.43 -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 + -dw 2.28e-9 #NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O -# -log_k 119.077 -# -delta_h -187.055 kcal -# -gamma 2.5 0 -# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 +# -log_k 119.077 +# -delta_h -187.055 kcal +# -gamma 2.5 0 +# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 #AmmH+ + SO4-2 = AmmHSO4- NH4+ + SO4-2 = NH4SO4- - -log_k 1.11; -delta_h 13.2 kcal - -gamma 5 -0.163 - -Vm 13.56 0 -31.15 0 0 0 11.20 0 -0.1287 1 - -dw 1.1e-9 400 1.85 200 - -viscosity 0.262 0 0 9.49e-2 3.81e-2 0.438 0.507 + -log_k 1.106; -delta_h 4.30 kcal # 1.1311278E+01 kcal + -Vm 11.35 0 -7.6971 0 3.531 0 7.608 0 0 0.410 + -viscosity 0.424 -0.641 0.108 7.3e-3 -3.39e-2 1.724 0.758 + -dw 1.35e-9 500 12.50 3.0 H3BO3 = H2BO3- + H+ - -log_k -9.24 - -delta_h 3.224 kcal + -log_k -9.24 + -delta_h 3.224 kcal H3BO3 + F- = BF(OH)3- - -log_k -0.4 - -delta_h 1.850 kcal + -log_k -0.4 + -delta_h 1.850 kcal H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O - -log_k 7.63 - -delta_h 1.618 kcal + -log_k 7.63 + -delta_h 1.618 kcal H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O - -log_k 13.67 - -delta_h -1.614 kcal + -log_k 13.67 + -delta_h -1.614 kcal H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O - -log_k 20.28 - -delta_h -1.846 kcal + -log_k 20.28 + -delta_h -1.846 kcal PO4-3 + H+ = HPO4-2 - -log_k 12.346 - -delta_h -3.530 kcal - -gamma 5.0 0 + -log_k 12.346 + -delta_h -3.530 kcal + -gamma 5.0 0 -dw 0.69e-9 - -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 + -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 PO4-3 + 2 H+ = H2PO4- - -log_k 19.553 - -delta_h -4.520 kcal - -gamma 5.4 0 - -dw 0.846e-9 - -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 + -log_k 19.553 + -delta_h -4.520 kcal + -gamma 5.4 0 + -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 + -dw 0.846e-9 PO4-3 + 3H+ = H3PO4 - log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 - delta_h -10.1 kJ - -Vm 7.47 12.4 6.29 -3.29 0 + log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 + delta_h -10.1 kJ + -Vm 7.47 12.4 6.29 -3.29 0 H+ + F- = HF - -log_k 3.18 - -delta_h 3.18 kcal - -analytic -2.033 0.012645 429.01 - -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt + -log_k 3.18 + -delta_h 3.18 kcal + -analytic -2.033 0.012645 429.01 + -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt H+ + 2 F- = HF2- - -log_k 3.76 - -delta_h 4.550 kcal - -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt + -log_k 3.76 + -delta_h 4.550 kcal + -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt Ca+2 + H2O = CaOH+ + H+ - -log_k -12.78 + -log_k -12.78 Ca+2 + CO3-2 = CaCO3 - -log_k 3.224 - -delta_h 3.545 kcal - -analytic -1228.732 -0.299440 35512.75 485.818 - -dw 4.46e-10 # complexes: calc'd with the Pikal formula - -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt + -log_k 3.224; -delta_h 3.545 kcal + -analytic -1228.732 -0.299440 35512.75 485.818 + -dw 4.46e-10 # complexes: calc'd with the Pikal formula + -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt Ca+2 + CO3-2 + H+ = CaHCO3+ - -log_k 11.435 - -delta_h -0.871 kcal - -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 - -gamma 6.0 0 - -dw 5.06e-10 - -Vm 3.1911 .0104 5.7459 -2.7794 .3084 5.4 # supcrt + -log_k 11.435; -delta_h -0.871 kcal + -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 + -gamma 6.0 0 + -Vm 3.1911 .0104 5.7459 -2.7794 .3084 5.4 # supcrt + -dw 5.06e-10 Ca+2 + SO4-2 = CaSO4 - -log_k 2.25 - -delta_h 1.325 kcal + -log_k 2.25 + -delta_h 1.325 kcal -dw 4.71e-10 - -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # supcrt + -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # supcrt Ca+2 + HSO4- = CaHSO4+ - -log_k 1.08 + -log_k 1.08 Ca+2 + PO4-3 = CaPO4- - -log_k 6.459 - -delta_h 3.10 kcal - -gamma 5.4 0.0 + -log_k 6.459 + -delta_h 3.10 kcal + -gamma 5.4 0.0 Ca+2 + HPO4-2 = CaHPO4 - -log_k 2.739 + -log_k 2.739 -delta_h 3.3 kcal Ca+2 + H2PO4- = CaH2PO4+ - -log_k 1.408 + -log_k 1.408 -delta_h 3.4 kcal - -gamma 5.4 0.0 + -gamma 5.4 0.0 # Ca+2 + F- = CaF+ # -log_k 0.94 # -delta_h 4.120 kcal - # -gamma 5.5 0.0 - # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt + # -gamma 5.5 0.0 + # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt Mg+2 + H2O = MgOH+ + H+ - -log_k -11.44 + -log_k -11.44 -delta_h 15.952 kcal - -gamma 6.5 0 + -gamma 6.5 0 Mg+2 + CO3-2 = MgCO3 - -log_k 2.98 - -delta_h 2.713 kcal - -analytic 0.9910 0.00667 - -dw 4.21e-10 - -Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt + -log_k 2.98 + -delta_h 2.713 kcal + -analytic 0.9910 0.00667 + -Vm -0.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt + -dw 4.21e-10 Mg+2 + H+ + CO3-2 = MgHCO3+ - -log_k 11.399 + -log_k 11.399 -delta_h -2.771 kcal - -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 - -gamma 4.0 0 - -dw 4.78e-10 - -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt + -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 + -gamma 4.0 0 + -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt + -dw 4.78e-10 Mg+2 + SO4-2 = MgSO4 - -log_k 2.42; -delta_h 19.0 kJ - -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -gamma 0 0.20 - -Vm 13.18 -25.67 -21.23 0 0.800 0 0 0 0 0 - -dw 4.45e-10 - -viscosity -0.590 0.768 -3.8e-4 0.283 1.1e-3 1.09 0 + -gamma 0 0.20 + -log_k 2.42; -delta_h 19.0 kJ + -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm 14.19 -24.43 -30.57 0 1.194 0 0 0 0 0 + -viscosity -0.5787 0.8305 0 0.2147 -1.06e-4 1.202 0 + -dw 4.45e-10 SO4-2 + MgSO4 = Mg(SO4)2-2 - -log_k 0.52; -delta_h -13.6 kJ - -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -gamma 7 0.047 - -Vm 12.725 -28.73 0.219 0 -0.264 0 23.44 0 0.213 5.1e-2 - -Dw 1e-9 -2926 6.10e-2 -5.41 - -viscosity -0.162 9.6e-4 -4.65e-2 0.179 1.56e-2 1.66 0 + -gamma 7 0.047 + -log_k 0.52; -delta_h -13.6 kJ + -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm 27.34 -30 -26.79 0 1.75e-2 0 0.4148 -0.6003 0 0 + -viscosity -6.34e-2 5e-4 -5.09e-2 0.1974 1.65e-2 1.568 0 + -dw 0.99e-9 -200 17 4 1.1758 Mg+2 + PO4-3 = MgPO4- - -log_k 6.589 - -delta_h 3.10 kcal - -gamma 5.4 0 + -log_k 6.589 + -delta_h 3.10 kcal + -gamma 5.4 0 Mg+2 + HPO4-2 = MgHPO4 - -log_k 2.87 + -log_k 2.87 -delta_h 3.3 kcal Mg+2 + H2PO4- = MgH2PO4+ - -log_k 1.513 + -log_k 1.513 -delta_h 3.4 kcal - -gamma 5.4 0 + -gamma 5.4 0 Mg+2 + F- = MgF+ - -log_k 1.82 - -delta_h 3.20 kcal - -gamma 4.5 0 - -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt + -log_k 1.82 + -delta_h 3.20 kcal + -gamma 4.5 0 + -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt Na+ + OH- = NaOH - -log_k -10 # remove this complex -# Na+ + CO3-2 = NaCO3- # the CO3-2 cmplx is not necessary for the SC - # -log_k 1.27 - # -delta_h 8.91 kcal - # -dw 1.2e-9 -400 1e-10 1e-10 - # -Vm 3.812 0.196 20.0 -9.60 3.02 1e-5 2.65 0 2.54e-2 1 - # -viscosity 0.104 -1.65 0.169 8.66e-2 2.60e-2 1.76 -0.90 + -log_k -10 # remove this complex Na+ + HCO3- = NaHCO3 - -log_k -0.18; -delta_h 27 kJ - -analytical_expression 0.1 -6.111e-3 -1600 2.794 # optimized with data in Appelo, 2015, Appl. Geochem. 55, 62–71. - -gamma 0 0.23 - -dw 6.73e-10 -400 1e-10 1e-10 - -Vm 9 -6 - -viscosity 0 0 0 0.1 3e-2 + -log_k -0.06; -delta_h 23 kJ + -gamma 0 0.1 + -Vm 7.95 0 0 0 0.609 + -viscosity -4e-2 -2.717 1.67e-5 + -dw 6.73e-10 Na+ + SO4-2 = NaSO4- - -log_k 0.6; -delta_h -14.4 kJ - -analytical_expression -7.99 1.637e-2 0 0 3.29e5 # mirabilite/thenardite solubilities, 0 - 200 oC - -gamma 0 0 - -Vm 9.993 -8.75 0 -2.95 2.59 0 8.40 0 -1.82e-2 0.672 - -dw 1.183e-9 438 1e-10 1e-10 - -viscosity 7.94e-2 6.96e-2 1.51e-2 7.62e-2 2.84e-2 1.74 0.120 + -gamma 5.5 0 + -log_k 0.6; -delta_h -14.4 kJ + -analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC + -Vm 1e-5 20.45 0 -3.75 2.433 0 6.106 0 -1.05e-2 0.6604 + -viscosity -1.045 1.215 2.32e-4 4.82e-2 2.67e-2 1.634 0 + -dw 1.13e-9 -98 13.13 0.627 0.6047 Na+ + HPO4-2 = NaHPO4- - -log_k 0.29 - -gamma 5.4 0 - -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 Na+ + F- = NaF - -log_k -0.24 - -Vm 2.7483 -1.0708 6.1709 -2.7347 -.030 # supcrt + -log_k -0.24 + -Vm 2.7483 -1.0708 6.1709 -2.7347 -.030 # supcrt +K+ + HCO3- = KHCO3 + -log_k -0.35; -delta_h 12 kJ + -gamma 0 9.4e-3 + -Vm 9.48 0 0 0 -0.542 + -viscosity 0.7 -1.289 9e-2 K+ + SO4-2 = KSO4- - -log_k 0.6; -delta_h -10.4 kJ - -analytical_expression -4.022 8.217e-3 0 0 1.90e5 # arcanite solubility, 0 - 200 oC - -gamma 0 8.3e-3 - -Vm 8.942 -5.05 -15.03 0 3.61 0 25.14 0 -5.06e-2 0.166 - -dw 5.11e-10 1694 -0.587 -4.43 - -viscosity -2.71 3.09 6e-4 -0.629 9.38e-2 0.778 0.975 + -gamma 5.4 0.19 + -log_k 0.6; -delta_h -10.4 kJ + -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC + -Vm 1e-5 -30 -113.5 21.88 1.5 0 114.0 0 -0.1241 2.281e-2 + -viscosity -0.4572 0.7833 7e-4 -1.014 4.60e-3 0.5757 -0.224 + -dw 0.85e-9 200 10.66 0 1.80 K+ + HPO4-2 = KHPO4- - -log_k 0.29 - -gamma 5.4 0 - -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 Fe+2 + H2O = FeOH+ + H+ - -log_k -9.5 - -delta_h 13.20 kcal - -gamma 5.0 0 -Fe+2 + 3H2O = Fe(OH)3- + 3H+ + -log_k -9.5 + -delta_h 13.20 kcal + -gamma 5.0 0 +Fe+2 + 3H2O = Fe(OH)3- + 3H+ -log_k -31.0 -delta_h 30.3 kcal -gamma 5.0 0 Fe+2 + Cl- = FeCl+ - -log_k 0.14 + -log_k 0.14 Fe+2 + CO3-2 = FeCO3 - -log_k 4.38 + -log_k 4.38 Fe+2 + HCO3- = FeHCO3+ - -log_k 2.0 + -log_k 2.0 Fe+2 + SO4-2 = FeSO4 - -log_k 2.25 - -delta_h 3.230 kcal - -Vm -13 0 123 + -log_k 2.25 + -delta_h 3.230 kcal + -Vm -13 0 123 Fe+2 + HSO4- = FeHSO4+ - -log_k 1.08 + -log_k 1.08 Fe+2 + 2HS- = Fe(HS)2 - -log_k 8.95 + -log_k 8.95 Fe+2 + 3HS- = Fe(HS)3- - -log_k 10.987 + -log_k 10.987 Fe+2 + HPO4-2 = FeHPO4 - -log_k 3.6 + -log_k 3.6 Fe+2 + H2PO4- = FeH2PO4+ - -log_k 2.7 - -gamma 5.4 0 + -log_k 2.7 + -gamma 5.4 0 Fe+2 + F- = FeF+ - -log_k 1.0 + -log_k 1.0 Fe+2 = Fe+3 + e- - -log_k -13.02 - -delta_h 9.680 kcal - -gamma 9.0 0 + -log_k -13.02 + -delta_h 9.680 kcal + -gamma 9.0 0 Fe+3 + H2O = FeOH+2 + H+ - -log_k -2.19 - -delta_h 10.4 kcal - -gamma 5.0 0 + -log_k -2.19 + -delta_h 10.4 kcal + -gamma 5.0 0 Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ - -log_k -5.67 - -delta_h 17.1 kcal - -gamma 5.4 0 + -log_k -5.67 + -delta_h 17.1 kcal + -gamma 5.4 0 Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ - -log_k -12.56 - -delta_h 24.8 kcal + -log_k -12.56 + -delta_h 24.8 kcal Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ - -log_k -21.6 - -delta_h 31.9 kcal - -gamma 5.4 0 -Fe+2 + 2H2O = Fe(OH)2 + 2H+ + -log_k -21.6 + -delta_h 31.9 kcal + -gamma 5.4 0 +Fe+2 + 2H2O = Fe(OH)2 + 2H+ -log_k -20.57 - -delta_h 28.565 kcal + -delta_h 28.565 kcal 2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ - -log_k -2.95 - -delta_h 13.5 kcal + -log_k -2.95 + -delta_h 13.5 kcal 3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ - -log_k -6.3 - -delta_h 14.3 kcal + -log_k -6.3 + -delta_h 14.3 kcal Fe+3 + Cl- = FeCl+2 - -log_k 1.48 - -delta_h 5.6 kcal - -gamma 5.0 0 + -log_k 1.48 + -delta_h 5.6 kcal + -gamma 5.0 0 Fe+3 + 2 Cl- = FeCl2+ - -log_k 2.13 - -gamma 5.0 0 + -log_k 2.13 + -gamma 5.0 0 Fe+3 + 3 Cl- = FeCl3 - -log_k 1.13 + -log_k 1.13 Fe+3 + SO4-2 = FeSO4+ - -log_k 4.04 - -delta_h 3.91 kcal - -gamma 5.0 0 + -log_k 4.04 + -delta_h 3.91 kcal + -gamma 5.0 0 Fe+3 + HSO4- = FeHSO4+2 - -log_k 2.48 + -log_k 2.48 Fe+3 + 2 SO4-2 = Fe(SO4)2- - -log_k 5.38 - -delta_h 4.60 kcal + -log_k 5.38 + -delta_h 4.60 kcal Fe+3 + HPO4-2 = FeHPO4+ - -log_k 5.43 - -delta_h 5.76 kcal - -gamma 5.0 0 + -log_k 5.43 + -delta_h 5.76 kcal + -gamma 5.0 0 Fe+3 + H2PO4- = FeH2PO4+2 - -log_k 5.43 - -gamma 5.4 0 + -log_k 5.43 + -gamma 5.4 0 Fe+3 + F- = FeF+2 - -log_k 6.2 - -delta_h 2.7 kcal - -gamma 5.0 0 + -log_k 6.2 + -delta_h 2.7 kcal + -gamma 5.0 0 Fe+3 + 2 F- = FeF2+ - -log_k 10.8 - -delta_h 4.8 kcal - -gamma 5.0 0 + -log_k 10.8 + -delta_h 4.8 kcal + -gamma 5.0 0 Fe+3 + 3 F- = FeF3 - -log_k 14.0 - -delta_h 5.4 kcal + -log_k 14.0 + -delta_h 5.4 kcal Mn+2 + H2O = MnOH+ + H+ - -log_k -10.59 - -delta_h 14.40 kcal - -gamma 5.0 0 -Mn+2 + 3H2O = Mn(OH)3- + 3H+ + -log_k -10.59 + -delta_h 14.40 kcal + -gamma 5.0 0 +Mn+2 + 3H2O = Mn(OH)3- + 3H+ -log_k -34.8 - -gamma 5.0 0 + -gamma 5.0 0 Mn+2 + Cl- = MnCl+ - -log_k 0.61 - -gamma 5.0 0 - -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 + -log_k 0.61 + -gamma 5.0 0 + -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 Mn+2 + 2 Cl- = MnCl2 - -log_k 0.25 - -Vm 1e-5 0 144 + -log_k 0.25 + -Vm 1e-5 0 144 Mn+2 + 3 Cl- = MnCl3- - -log_k -0.31 - -gamma 5.0 0 - -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 + -log_k -0.31 + -gamma 5.0 0 + -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 Mn+2 + CO3-2 = MnCO3 - -log_k 4.9 + -log_k 4.9 Mn+2 + HCO3- = MnHCO3+ - -log_k 1.95 - -gamma 5.0 0 + -log_k 1.95 + -gamma 5.0 0 Mn+2 + SO4-2 = MnSO4 - -log_k 2.25 - -delta_h 3.370 kcal - -Vm -1.31 -1.83 62.3 -2.7 + -log_k 2.25 + -delta_h 3.370 kcal + -Vm -1.31 -1.83 62.3 -2.7 Mn+2 + 2 NO3- = Mn(NO3)2 - -log_k 0.6 - -delta_h -0.396 kcal - -Vm 6.16 0 29.4 0 0.9 + -log_k 0.6 + -delta_h -0.396 kcal + -Vm 6.16 0 29.4 0 0.9 Mn+2 + F- = MnF+ - -log_k 0.84 - -gamma 5.0 0 + -log_k 0.84 + -gamma 5.0 0 Mn+2 = Mn+3 + e- - -log_k -25.51 - -delta_h 25.80 kcal - -gamma 9.0 0 + -log_k -25.51 + -delta_h 25.80 kcal + -gamma 9.0 0 Al+3 + H2O = AlOH+2 + H+ - -log_k -5.0 - -delta_h 11.49 kcal - -analytic -38.253 0.0 -656.27 14.327 - -gamma 5.4 0 - -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353. + -log_k -5.0 + -delta_h 11.49 kcal + -analytic -38.253 0.0 -656.27 14.327 + -gamma 5.4 0 + -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353. Al+3 + 2 H2O = Al(OH)2+ + 2 H+ - -log_k -10.1 - -delta_h 26.90 kcal - -gamma 5.4 0 - -analytic 88.50 0.0 -9391.6 -27.121 + -log_k -10.1 + -delta_h 26.90 kcal + -gamma 5.4 0 + -analytic 88.50 0.0 -9391.6 -27.121 Al+3 + 3 H2O = Al(OH)3 + 3 H+ - -log_k -16.9 - -delta_h 39.89 kcal - -analytic 226.374 0.0 -18247.8 -73.597 + -log_k -16.9 + -delta_h 39.89 kcal + -analytic 226.374 0.0 -18247.8 -73.597 Al+3 + 4 H2O = Al(OH)4- + 4 H+ - -log_k -22.7 - -delta_h 42.30 kcal - -analytic 51.578 0.0 -11168.9 -14.865 - -gamma 4.5 0 + -log_k -22.7 + -delta_h 42.30 kcal + -analytic 51.578 0.0 -11168.9 -14.865 + -gamma 4.5 0 -dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959 Al+3 + SO4-2 = AlSO4+ - -log_k 3.5 + -log_k 3.5 -delta_h 2.29 kcal - -gamma 4.5 0 + -gamma 4.5 0 Al+3 + 2SO4-2 = Al(SO4)2- - -log_k 5.0 + -log_k 5.0 -delta_h 3.11 kcal - -gamma 4.5 0 + -gamma 4.5 0 Al+3 + HSO4- = AlHSO4+2 - -log_k 0.46 + -log_k 0.46 Al+3 + F- = AlF+2 - -log_k 7.0 - -delta_h 1.060 kcal - -gamma 5.4 0 + -log_k 7.0 + -delta_h 1.060 kcal + -gamma 5.4 0 Al+3 + 2 F- = AlF2+ - -log_k 12.7 - -delta_h 1.980 kcal - -gamma 5.4 0 + -log_k 12.7 + -delta_h 1.980 kcal + -gamma 5.4 0 Al+3 + 3 F- = AlF3 - -log_k 16.8 - -delta_h 2.160 kcal + -log_k 16.8 + -delta_h 2.160 kcal Al+3 + 4 F- = AlF4- - -log_k 19.4 - -delta_h 2.20 kcal - -gamma 4.5 0 + -log_k 19.4 + -delta_h 2.20 kcal + -gamma 4.5 0 # Al+3 + 5 F- = AlF5-2 - # log_k 20.6 - # delta_h 1.840 kcal + # log_k 20.6 + # delta_h 1.840 kcal # Al+3 + 6 F- = AlF6-3 - # log_k 20.6 + # log_k 20.6 # delta_h -1.670 kcal H4SiO4 = H3SiO4- + H+ - -log_k -9.83 - -delta_h 6.12 kcal - -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 - -gamma 4 0 - -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1 + -log_k -9.83 + -delta_h 6.12 kcal + -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 + -gamma 4 0 + -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1 H4SiO4 = H2SiO4-2 + 2 H+ - -log_k -23.0 - -delta_h 17.6 kcal - -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 - -gamma 5.4 0 + -log_k -23.0 + -delta_h 17.6 kcal + -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 + -gamma 5.4 0 H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O - -log_k 30.18 + -log_k 30.18 -delta_h -16.260 kcal - -gamma 5.0 0 - -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt + -gamma 5.0 0 + -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt Ba+2 + H2O = BaOH+ + H+ - -log_k -13.47 - -gamma 5.0 0 + -log_k -13.47 + -gamma 5.0 0 Ba+2 + CO3-2 = BaCO3 - -log_k 2.71 - -delta_h 3.55 kcal - -analytic 0.113 0.008721 - -Vm .2907 -7.0717 8.5295 -2.4867 -.0300 # supcrt + -log_k 2.71 + -delta_h 3.55 kcal + -analytic 0.113 0.008721 + -Vm .2907 -7.0717 8.5295 -2.4867 -.0300 # supcrt Ba+2 + HCO3- = BaHCO3+ - -log_k 0.982 + -log_k 0.982 -delta_h 5.56 kcal - -analytic -3.0938 0.013669 + -analytic -3.0938 0.013669 Ba+2 + SO4-2 = BaSO4 - -log_k 2.7 + -log_k 2.7 Sr+2 + H2O = SrOH+ + H+ - -log_k -13.29 - -gamma 5.0 0 + -log_k -13.29 + -gamma 5.0 0 Sr+2 + CO3-2 + H+ = SrHCO3+ - -log_k 11.509 - -delta_h 2.489 kcal - -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 - -gamma 5.4 0 + -log_k 11.509 + -delta_h 2.489 kcal + -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 Sr+2 + CO3-2 = SrCO3 - -log_k 2.81 - -delta_h 5.22 kcal - -analytic -1.019 0.012826 - -Vm -.1787 -8.2177 8.9799 -2.4393 -.0300 # supcrt + -log_k 2.81 + -delta_h 5.22 kcal + -analytic -1.019 0.012826 + -Vm -.1787 -8.2177 8.9799 -2.4393 -.0300 # supcrt Sr+2 + SO4-2 = SrSO4 - -log_k 2.29 - -delta_h 2.08 kcal - -Vm 6.7910 -.9666 6.1300 -2.7390 -.0010 # celestite solubility + -log_k 2.29 + -delta_h 2.08 kcal + -Vm 6.7910 -.9666 6.1300 -2.7390 -.0010 # celestite solubility Li+ + SO4-2 = LiSO4- - -log_k 0.64 - -gamma 5.0 0 + -log_k 0.64 + -gamma 5.0 0 Cu+2 + e- = Cu+ - -log_k 2.72 - -delta_h 1.65 kcal - -gamma 2.5 0 + -log_k 2.72 + -delta_h 1.65 kcal + -gamma 2.5 0 Cu+ + 2Cl- = CuCl2- - -log_k 5.50 + -log_k 5.50 -delta_h -0.42 kcal -gamma 4.0 0 Cu+ + 3Cl- = CuCl3-2 - -log_k 5.70 + -log_k 5.70 -delta_h 0.26 kcal - -gamma 5.0 0.0 -Cu+2 + CO3-2 = CuCO3 - -log_k 6.73 -Cu+2 + 2CO3-2 = Cu(CO3)2-2 - -log_k 9.83 + -gamma 5.0 0.0 +Cu+2 + CO3-2 = CuCO3 + -log_k 6.73 +Cu+2 + 2CO3-2 = Cu(CO3)2-2 + -log_k 9.83 Cu+2 + HCO3- = CuHCO3+ - -log_k 2.7 -Cu+2 + Cl- = CuCl+ - -log_k 0.43 + -log_k 2.7 +Cu+2 + Cl- = CuCl+ + -log_k 0.43 -delta_h 8.65 kcal -gamma 4.0 0 - -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 -Cu+2 + 2Cl- = CuCl2 - -log_k 0.16 + -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 +Cu+2 + 2Cl- = CuCl2 + -log_k 0.16 -delta_h 10.56 kcal - -Vm 26.8 0 -136 + -Vm 26.8 0 -136 Cu+2 + 3Cl- = CuCl3- - -log_k -2.29 + -log_k -2.29 -delta_h 13.69 kcal -gamma 4.0 0 Cu+2 + 4Cl- = CuCl4-2 - -log_k -4.59 + -log_k -4.59 -delta_h 17.78 kcal -gamma 5.0 0 -Cu+2 + F- = CuF+ - -log_k 1.26 +Cu+2 + F- = CuF+ + -log_k 1.26 -delta_h 1.62 kcal Cu+2 + H2O = CuOH+ + H+ - -log_k -8.0 - -gamma 4.0 0 + -log_k -8.0 + -gamma 4.0 0 Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ - -log_k -13.68 + -log_k -13.68 Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ - -log_k -26.9 + -log_k -26.9 Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ - -log_k -39.6 -2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ + -log_k -39.6 +2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ -log_k -10.359 -delta_h 17.539 kcal -analytical 2.497 0.0 -3833.0 Cu+2 + SO4-2 = CuSO4 - -log_k 2.31 - -delta_h 1.220 kcal - -Vm 5.21 0 -14.6 + -log_k 2.31 + -delta_h 1.220 kcal + -Vm 5.21 0 -14.6 Cu+2 + 3HS- = Cu(HS)3- -log_k 25.9 Zn+2 + H2O = ZnOH+ + H+ - -log_k -8.96 + -log_k -8.96 -delta_h 13.4 kcal Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ - -log_k -16.9 + -log_k -16.9 Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ - -log_k -28.4 + -log_k -28.4 Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ - -log_k -41.2 + -log_k -41.2 Zn+2 + Cl- = ZnCl+ - -log_k 0.43 + -log_k 0.43 -delta_h 7.79 kcal -gamma 4.0 0 - -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 + -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 Zn+2 + 2 Cl- = ZnCl2 - -log_k 0.45 + -log_k 0.45 -delta_h 8.5 kcal - -Vm -10.1 4.57 241 -2.97 -1e-3 + -Vm -10.1 4.57 241 -2.97 -1e-3 Zn+2 + 3Cl- = ZnCl3- - -log_k 0.5 + -log_k 0.5 -delta_h 9.56 kcal -gamma 4.0 0 - -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 + -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 Zn+2 + 4Cl- = ZnCl4-2 - -log_k 0.2 + -log_k 0.2 -delta_h 10.96 kcal -gamma 5.0 0 - -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 -Zn+2 + H2O + Cl- = ZnOHCl + H+ - -log_k -7.48 + -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 +Zn+2 + H2O + Cl- = ZnOHCl + H+ + -log_k -7.48 Zn+2 + 2HS- = Zn(HS)2 -log_k 14.94 Zn+2 + 3HS- = Zn(HS)3- - -log_k 16.1 + -log_k 16.1 Zn+2 + CO3-2 = ZnCO3 - -log_k 5.3 + -log_k 5.3 Zn+2 + 2CO3-2 = Zn(CO3)2-2 - -log_k 9.63 + -log_k 9.63 Zn+2 + HCO3- = ZnHCO3+ - -log_k 2.1 + -log_k 2.1 Zn+2 + SO4-2 = ZnSO4 - -log_k 2.37 + -log_k 2.37 -delta_h 1.36 kcal - -Vm 2.51 0 18.8 + -Vm 2.51 0 18.8 Zn+2 + 2SO4-2 = Zn(SO4)2-2 - -log_k 3.28 - -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 -Zn+2 + Br- = ZnBr+ + -log_k 3.28 + -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 +Zn+2 + Br- = ZnBr+ -log_k -0.58 Zn+2 + 2Br- = ZnBr2 - -log_k -0.98 -Zn+2 + F- = ZnF+ + -log_k -0.98 +Zn+2 + F- = ZnF+ -log_k 1.15 -delta_h 2.22 kcal Cd+2 + H2O = CdOH+ + H+ - -log_k -10.08 + -log_k -10.08 -delta_h 13.1 kcal Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ - -log_k -20.35 + -log_k -20.35 Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ - -log_k -33.3 + -log_k -33.3 Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ - -log_k -47.35 -2Cd+2 + H2O = Cd2OH+3 + H+ + -log_k -47.35 +2Cd+2 + H2O = Cd2OH+3 + H+ -log_k -9.39 -delta_h 10.9 kcal -Cd+2 + H2O + Cl- = CdOHCl + H+ +Cd+2 + H2O + Cl- = CdOHCl + H+ -log_k -7.404 -delta_h 4.355 kcal Cd+2 + NO3- = CdNO3+ -log_k 0.4 -delta_h -5.2 kcal - -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 + -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 Cd+2 + Cl- = CdCl+ - -log_k 1.98 + -log_k 1.98 -delta_h 0.59 kcal - -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 + -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 Cd+2 + 2 Cl- = CdCl2 - -log_k 2.6 + -log_k 2.6 -delta_h 1.24 kcal - -Vm 5.53 + -Vm 5.53 Cd+2 + 3 Cl- = CdCl3- - -log_k 2.4 + -log_k 2.4 -delta_h 3.9 kcal - -Vm 4.6 0 83.9 0 0 0 0 0 0 1 + -Vm 4.6 0 83.9 0 0 0 0 0 0 1 Cd+2 + CO3-2 = CdCO3 - -log_k 2.9 + -log_k 2.9 Cd+2 + 2CO3-2 = Cd(CO3)2-2 - -log_k 6.4 + -log_k 6.4 Cd+2 + HCO3- = CdHCO3+ - -log_k 1.5 + -log_k 1.5 Cd+2 + SO4-2 = CdSO4 - -log_k 2.46 + -log_k 2.46 -delta_h 1.08 kcal - -Vm 10.4 0 57.9 + -Vm 10.4 0 57.9 Cd+2 + 2SO4-2 = Cd(SO4)2-2 - -log_k 3.5 - -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 -Cd+2 + Br- = CdBr+ + -log_k 3.5 + -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 +Cd+2 + Br- = CdBr+ -log_k 2.17 -delta_h -0.81 kcal Cd+2 + 2Br- = CdBr2 -log_k 2.9 -Cd+2 + F- = CdF+ +Cd+2 + F- = CdF+ -log_k 1.1 Cd+2 + 2F- = CdF2 - -log_k 1.5 -Cd+2 + HS- = CdHS+ + -log_k 1.5 +Cd+2 + HS- = CdHS+ -log_k 10.17 -Cd+2 + 2HS- = Cd(HS)2 +Cd+2 + 2HS- = Cd(HS)2 -log_k 16.53 Cd+2 + 3HS- = Cd(HS)3- -log_k 18.71 Cd+2 + 4HS- = Cd(HS)4-2 - -log_k 20.9 + -log_k 20.9 Pb+2 + H2O = PbOH+ + H+ - -log_k -7.71 + -log_k -7.71 Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ - -log_k -17.12 + -log_k -17.12 Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ - -log_k -28.06 + -log_k -28.06 Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ - -log_k -39.7 + -log_k -39.7 2 Pb+2 + H2O = Pb2OH+3 + H+ - -log_k -6.36 + -log_k -6.36 Pb+2 + Cl- = PbCl+ - -log_k 1.6 + -log_k 1.6 -delta_h 4.38 kcal - -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt + -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt Pb+2 + 2 Cl- = PbCl2 - -log_k 1.8 + -log_k 1.8 -delta_h 1.08 kcal - -Vm 6.5402 8.1879 2.5318 -3.1175 -.0300 # supcrt + -Vm 6.5402 8.1879 2.5318 -3.1175 -.0300 # supcrt Pb+2 + 3 Cl- = PbCl3- - -log_k 1.7 + -log_k 1.7 -delta_h 2.17 kcal - -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt + -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt Pb+2 + 4 Cl- = PbCl4-2 - -log_k 1.38 + -log_k 1.38 -delta_h 3.53 kcal - -Vm 16.4150 32.2997 -6.9452 -4.1143 2.3118 # supcrt + -Vm 16.4150 32.2997 -6.9452 -4.1143 2.3118 # supcrt Pb+2 + CO3-2 = PbCO3 - -log_k 7.24 + -log_k 7.24 Pb+2 + 2 CO3-2 = Pb(CO3)2-2 - -log_k 10.64 + -log_k 10.64 Pb+2 + HCO3- = PbHCO3+ - -log_k 2.9 + -log_k 2.9 Pb+2 + SO4-2 = PbSO4 - -log_k 2.75 + -log_k 2.75 Pb+2 + 2 SO4-2 = Pb(SO4)2-2 - -log_k 3.47 -Pb+2 + 2HS- = Pb(HS)2 + -log_k 3.47 +Pb+2 + 2HS- = Pb(HS)2 -log_k 15.27 Pb+2 + 3HS- = Pb(HS)3- -log_k 16.57 -3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ +3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ -log_k -23.88 - -delta_h 26.5 kcal + -delta_h 26.5 kcal Pb+2 + NO3- = PbNO3+ - -log_k 1.17 -Pb+2 + Br- = PbBr+ + -log_k 1.17 +Pb+2 + Br- = PbBr+ -log_k 1.77 -delta_h 2.88 kcal -Pb+2 + 2Br- = PbBr2 - -log_k 1.44 -Pb+2 + F- = PbF+ +Pb+2 + 2Br- = PbBr2 + -log_k 1.44 +Pb+2 + F- = PbF+ -log_k 1.25 Pb+2 + 2F- = PbF2 -log_k 2.56 Pb+2 + 3F- = PbF3- -log_k 3.42 Pb+2 + 4F- = PbF4-2 - -log_k 3.1 + -log_k 3.1 PHASES Calcite CaCO3 = CO3-2 + Ca+2 - -log_k -8.48 + -log_k -8.48 -delta_h -2.297 kcal -analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982 -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) Aragonite CaCO3 = CO3-2 + Ca+2 - -log_k -8.336 + -log_k -8.336 -delta_h -2.589 kcal - -analytic -171.9773 -0.077993 2903.293 71.595 + -analytic -171.9773 -0.077993 2903.293 71.595 -Vm 34.04 Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 - -log_k -17.09 + -log_k -17.09 -delta_h -9.436 kcal -analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275. -Vm 64.5 Siderite FeCO3 = Fe+2 + CO3-2 - -log_k -10.89 + -log_k -10.89 -delta_h -2.480 kcal -Vm 29.2 Rhodochrosite MnCO3 = Mn+2 + CO3-2 - -log_k -11.13 + -log_k -11.13 -delta_h -1.430 kcal -Vm 31.1 Strontianite SrCO3 = Sr+2 + CO3-2 - -log_k -9.271 + -log_k -9.271 -delta_h -0.400 kcal - -analytic 155.0305 0.0 -7239.594 -56.58638 + -analytic 155.0305 0.0 -7239.594 -56.58638 -Vm 39.69 Witherite BaCO3 = Ba+2 + CO3-2 - -log_k -8.562 + -log_k -8.562 -delta_h 0.703 kcal - -analytic 607.642 0.121098 -20011.25 -236.4948 + -analytic 607.642 0.121098 -20011.25 -236.4948 -Vm 46 Gypsum CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O - -log_k -4.58 + -log_k -4.58 -delta_h -0.109 kcal - -analytic 68.2401 0.0 -3221.51 -25.0627 + -analytic 68.2401 0.0 -3221.51 -25.0627 -analytical_expression 93.7 5.99E-03 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62 -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) Anhydrite CaSO4 = Ca+2 + SO4-2 - -log_k -4.36 + -log_k -4.36 -delta_h -1.710 kcal -analytic 84.90 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323. -Vm 46.1 # 136.14 / 2.95 Celestite SrSO4 = Sr+2 + SO4-2 - -log_k -6.63 + -log_k -6.63 -delta_h -4.037 kcal -# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 +# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464. -Vm 46.4 Barite BaSO4 = Ba+2 + SO4-2 - -log_k -9.97 + -log_k -9.97 -delta_h 6.35 kcal -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 -Vm 52.9 @@ -1032,176 +1030,176 @@ Thenardite -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 -Vm 52.9 Epsomite - MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O - log_k -1.74; -delta_h 10.57 kJ - -analytical_expression -3.59 6.21e-3 - Vm 147 + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -1.74; -delta_h 10.57 kJ + -analytical_expression -3.59 6.21e-3 + Vm 147 Hexahydrite - MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O - log_k -1.57; -delta_h 2.35 kJ - -analytical_expression -1.978 1.38e-3 - Vm 132 + MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O + log_k -1.57; -delta_h 2.35 kJ + -analytical_expression -1.978 1.38e-3 + Vm 132 Kieserite - MgSO4:H2O = Mg+2 + SO4-2 + H2O - log_k -1.16; -delta_h 9.22 kJ - -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 - Vm 53.8 + MgSO4:H2O = Mg+2 + SO4-2 + H2O + log_k -1.16; -delta_h 9.22 kJ + -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 + Vm 53.8 Hydroxyapatite Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 - -log_k -3.421 + -log_k -3.421 -delta_h -36.155 kcal -Vm 128.9 Fluorite CaF2 = Ca+2 + 2 F- - -log_k -10.6 + -log_k -10.6 -delta_h 4.69 kcal - -analytic 66.348 0.0 -4298.2 -25.271 + -analytic 66.348 0.0 -4298.2 -25.271 -Vm 15.7 SiO2(a) SiO2 + 2 H2O = H4SiO4 - -log_k -2.71 + -log_k -2.71 -delta_h 3.340 kcal - -analytic -0.26 0.0 -731.0 + -analytic -0.26 0.0 -731.0 Chalcedony SiO2 + 2 H2O = H4SiO4 - -log_k -3.55 + -log_k -3.55 -delta_h 4.720 kcal - -analytic -0.09 0.0 -1032.0 + -analytic -0.09 0.0 -1032.0 -Vm 23.1 Quartz SiO2 + 2 H2O = H4SiO4 - -log_k -3.98 + -log_k -3.98 -delta_h 5.990 kcal - -analytic 0.41 0.0 -1309.0 + -analytic 0.41 0.0 -1309.0 -Vm 22.67 Gibbsite Al(OH)3 + 3 H+ = Al+3 + 3 H2O - -log_k 8.11 + -log_k 8.11 -delta_h -22.800 kcal -Vm 32.22 Al(OH)3(a) Al(OH)3 + 3 H+ = Al+3 + 3 H2O - -log_k 10.8 + -log_k 10.8 -delta_h -26.500 kcal Kaolinite Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 - -log_k 7.435 + -log_k 7.435 -delta_h -35.300 kcal -Vm 99.35 Albite NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 - -log_k -18.002 + -log_k -18.002 -delta_h 25.896 kcal -Vm 101.31 Anorthite CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 - -log_k -19.714 + -log_k -19.714 -delta_h 11.580 kcal -Vm 105.05 K-feldspar KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 - -log_k -20.573 - -delta_h 30.820 kcal + -log_k -20.573 + -delta_h 30.820 kcal -Vm 108.15 K-mica KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 - -log_k 12.703 + -log_k 12.703 -delta_h -59.376 kcal Chlorite(14A) Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O - -log_k 68.38 + -log_k 68.38 -delta_h -151.494 kcal Ca-Montmorillonite Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ - -log_k -45.027 - -delta_h 58.373 kcal + -log_k -45.027 + -delta_h 58.373 kcal -Vm 156.16 Talc Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 - -log_k 21.399 + -log_k 21.399 -delta_h -46.352 kcal -Vm 68.34 Illite K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+ - -log_k -40.267 + -log_k -40.267 -delta_h 54.684 kcal -Vm 141.48 Chrysotile Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 - -log_k 32.2 + -log_k 32.2 -delta_h -46.800 kcal - -analytic 13.248 0.0 10217.1 -6.1894 - -Vm 106.5808 # 277.11/2.60 + -analytic 13.248 0.0 10217.1 -6.1894 + -Vm 106.5808 # 277.11/2.60 Sepiolite Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 - -log_k 15.760 + -log_k 15.760 -delta_h -10.700 kcal -Vm 143.765 Sepiolite(d) Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 - -log_k 18.66 + -log_k 18.66 Hematite Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O - -log_k -4.008 + -log_k -4.008 -delta_h -30.845 kcal -Vm 30.39 Goethite FeOOH + 3 H+ = Fe+3 + 2 H2O - -log_k -1.0 - -delta_h -14.48 kcal + -log_k -1.0 + -delta_h -14.48 kcal -Vm 20.84 Fe(OH)3(a) Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O - -log_k 4.891 + -log_k 4.891 Pyrite FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- - -log_k -18.479 + -log_k -18.479 -delta_h 11.300 kcal -Vm 23.48 FeS(ppt) FeS + H+ = Fe+2 + HS- - -log_k -3.915 + -log_k -3.915 Mackinawite FeS + H+ = Fe+2 + HS- - -log_k -4.648 + -log_k -4.648 -Vm 20.45 Sulfur S + 2H+ + 2e- = H2S - -log_k 4.882 + -log_k 4.882 -delta_h -9.5 kcal Vivianite Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O - -log_k -36.0 -Pyrolusite # H2O added for surface calc's + -log_k -36.0 +Pyrolusite # H2O added for surface calc's MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O - -log_k 41.38 + -log_k 41.38 -delta_h -65.110 kcal Hausmannite Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O - -log_k 61.03 + -log_k 61.03 -delta_h -100.640 kcal Manganite MnOOH + 3 H+ + e- = Mn+2 + 2 H2O - -log_k 25.34 + -log_k 25.34 Pyrochroite Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O - -log_k 15.2 + -log_k 15.2 Halite NaCl = Cl- + Na+ - log_k 1.570 + log_k 1.570 -delta_h 1.37 #-analytic -713.4616 -.1201241 37302.21 262.4583 -2106915. -Vm 27.1 Sylvite KCl = K+ + Cl- - log_k 0.900 + log_k 0.900 -delta_h 8.5 - # -analytic 3.984 0.0 -919.55 + # -analytic 3.984 0.0 -919.55 Vm 37.5 # Gases... CO2(g) CO2 = CO2 - -log_k -1.468 + -log_k -1.468 -delta_h -4.776 kcal -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 -T_c 304.2 # critical T, K @@ -1219,18 +1217,18 @@ O2(g) -T_c 154.6; -P_c 49.80; -Omega 0.021 H2(g) H2 = H2 - -log_k -3.1050 + -log_k -3.1050 -delta_h -4.184 kJ -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 -T_c 33.2; -P_c 12.80; -Omega -0.225 N2(g) N2 = N2 - -log_k -3.1864 + -log_k -3.1864 -analytic -58.453 1.818e-3 3199 17.909 -27460 -T_c 126.2; -P_c 33.50; -Omega 0.039 H2S(g) H2S = H+ + HS- - log_k -7.93 + log_k -7.93 -delta_h 9.1 -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 -T_c 373.2; -P_c 88.20; -Omega 0.1 @@ -1243,7 +1241,7 @@ CH4(g) # Amm = Amm NH3(g) NH3 = NH3 - -log_k 1.7966 + -log_k 1.7966 -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192 -T_c 405.6; -P_c 111.3; -Omega 0.25 # redox-uncoupled gases @@ -1266,152 +1264,152 @@ Mtg(g) -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 H2Sg(g) H2Sg = H+ + HSg- - log_k -7.93 + log_k -7.93 -delta_h 9.1 -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 -T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 Melanterite FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 - -log_k -2.209 - -delta_h 4.910 kcal - -analytic 1.447 -0.004153 0.0 0.0 -214949.0 + -log_k -2.209 + -delta_h 4.910 kcal + -analytic 1.447 -0.004153 0.0 0.0 -214949.0 Alunite KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O - -log_k -1.4 + -log_k -1.4 -delta_h -50.250 kcal Jarosite-K KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2 - -log_k -9.21 + -log_k -9.21 -delta_h -31.280 kcal Zn(OH)2(e) Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O - -log_k 11.5 + -log_k 11.5 Smithsonite ZnCO3 = Zn+2 + CO3-2 - -log_k -10.0 - -delta_h -4.36 kcal + -log_k -10.0 + -delta_h -4.36 kcal Sphalerite ZnS + H+ = Zn+2 + HS- - -log_k -11.618 - -delta_h 8.250 kcal -Willemite 289 + -log_k -11.618 + -delta_h 8.250 kcal +Willemite 289 Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 - -log_k 15.33 - -delta_h -33.37 kcal + -log_k 15.33 + -delta_h -33.37 kcal Cd(OH)2 Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O - -log_k 13.65 -Otavite 315 + -log_k 13.65 +Otavite 315 CdCO3 = Cd+2 + CO3-2 - -log_k -12.1 - -delta_h -0.019 kcal -CdSiO3 328 + -log_k -12.1 + -delta_h -0.019 kcal +CdSiO3 328 CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 - -log_k 9.06 - -delta_h -16.63 kcal -CdSO4 329 + -log_k 9.06 + -delta_h -16.63 kcal +CdSO4 329 CdSO4 = Cd+2 + SO4-2 - -log_k -0.1 - -delta_h -14.74 kcal -Cerussite 365 + -log_k -0.1 + -delta_h -14.74 kcal +Cerussite 365 PbCO3 = Pb+2 + CO3-2 - -log_k -13.13 - -delta_h 4.86 kcal -Anglesite 384 + -log_k -13.13 + -delta_h 4.86 kcal +Anglesite 384 PbSO4 = Pb+2 + SO4-2 - -log_k -7.79 - -delta_h 2.15 kcal -Pb(OH)2 389 + -log_k -7.79 + -delta_h 2.15 kcal +Pb(OH)2 389 Pb(OH)2 + 2H+ = Pb+2 + 2H2O - -log_k 8.15 - -delta_h -13.99 kcal + -log_k 8.15 + -delta_h -13.99 kcal EXCHANGE_MASTER_SPECIES - X X- + X X- EXCHANGE_SPECIES X- = X- - -log_k 0.0 + -log_k 0.0 Na+ + X- = NaX - -log_k 0.0 - -gamma 4.08 0.082 + -log_k 0.0 + -gamma 4.08 0.082 K+ + X- = KX - -log_k 0.7 - -gamma 3.5 0.015 - -delta_h -4.3 # Jardine & Sparks, 1984 + -log_k 0.7 + -gamma 3.5 0.015 + -delta_h -4.3 # Jardine & Sparks, 1984 Li+ + X- = LiX - -log_k -0.08 - -gamma 6.0 0 - -delta_h 1.4 # Merriam & Thomas, 1956 + -log_k -0.08 + -gamma 6.0 0 + -delta_h 1.4 # Merriam & Thomas, 1956 # !!!!! -# H+ + X- = HX -# -log_k 1.0 -# -gamma 9.0 0 +# H+ + X- = HX +# -log_k 1.0 +# -gamma 9.0 0 # AmmH+ + X- = AmmHX NH4+ + X- = NH4X - -log_k 0.6 - -gamma 2.5 0 - -delta_h -2.4 # Laudelout et al., 1968 + -log_k 0.6 + -gamma 2.5 0 + -delta_h -2.4 # Laudelout et al., 1968 Ca+2 + 2X- = CaX2 - -log_k 0.8 - -gamma 5.0 0.165 + -log_k 0.8 + -gamma 5.0 0.165 -delta_h 7.2 # Van Bladel & Gheyl, 1980 Mg+2 + 2X- = MgX2 - -log_k 0.6 - -gamma 5.5 0.2 - -delta_h 7.4 # Laudelout et al., 1968 + -log_k 0.6 + -gamma 5.5 0.2 + -delta_h 7.4 # Laudelout et al., 1968 Sr+2 + 2X- = SrX2 - -log_k 0.91 - -gamma 5.26 0.121 - -delta_h 5.5 # Laudelout et al., 1968 + -log_k 0.91 + -gamma 5.26 0.121 + -delta_h 5.5 # Laudelout et al., 1968 Ba+2 + 2X- = BaX2 - -log_k 0.91 - -gamma 4.0 0.153 - -delta_h 4.5 # Laudelout et al., 1968 + -log_k 0.91 + -gamma 4.0 0.153 + -delta_h 4.5 # Laudelout et al., 1968 Mn+2 + 2X- = MnX2 - -log_k 0.52 - -gamma 6.0 0 + -log_k 0.52 + -gamma 6.0 0 Fe+2 + 2X- = FeX2 - -log_k 0.44 - -gamma 6.0 0 + -log_k 0.44 + -gamma 6.0 0 Cu+2 + 2X- = CuX2 - -log_k 0.6 - -gamma 6.0 0 + -log_k 0.6 + -gamma 6.0 0 Zn+2 + 2X- = ZnX2 - -log_k 0.8 - -gamma 5.0 0 + -log_k 0.8 + -gamma 5.0 0 Cd+2 + 2X- = CdX2 - -log_k 0.8 - -gamma 0.0 0 + -log_k 0.8 + -gamma 0.0 0 Pb+2 + 2X- = PbX2 - -log_k 1.05 - -gamma 0.0 0 + -log_k 1.05 + -gamma 0.0 0 Al+3 + 3X- = AlX3 - -log_k 0.41 - -gamma 9.0 0 + -log_k 0.41 + -gamma 9.0 0 AlOH+2 + 2X- = AlOHX2 - -log_k 0.89 - -gamma 0.0 0 + -log_k 0.89 + -gamma 0.0 0 SURFACE_MASTER_SPECIES - Hfo_s Hfo_sOH - Hfo_w Hfo_wOH + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH SURFACE_SPECIES # All surface data from # Dzombak and Morel, 1990 @@ -1422,24 +1420,24 @@ SURFACE_SPECIES # strong binding site--Hfo_s, Hfo_sOH = Hfo_sOH - -log_k 0 + -log_k 0 - Hfo_sOH + H+ = Hfo_sOH2+ - -log_k 7.29 # = pKa1,int + Hfo_sOH + H+ = Hfo_sOH2+ + -log_k 7.29 # = pKa1,int Hfo_sOH = Hfo_sO- + H+ - -log_k -8.93 # = -pKa2,int + -log_k -8.93 # = -pKa2,int # weak binding site--Hfo_w Hfo_wOH = Hfo_wOH - -log_k 0 + -log_k 0 - Hfo_wOH + H+ = Hfo_wOH2+ - -log_k 7.29 # = pKa1,int + Hfo_wOH + H+ = Hfo_wOH2+ + -log_k 7.29 # = pKa1,int Hfo_wOH = Hfo_wO- + H+ - -log_k -8.93 # = -pKa2,int + -log_k -8.93 # = -pKa2,int ############################################### # CATIONS # ############################################### @@ -1448,13 +1446,13 @@ SURFACE_SPECIES # # Calcium Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - -log_k 4.97 + -log_k 4.97 Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ -log_k -5.85 # Strontium Hfo_sOH + Sr+2 = Hfo_sOHSr+2 - -log_k 5.01 + -log_k 5.01 Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ -log_k -6.58 @@ -1463,37 +1461,37 @@ SURFACE_SPECIES -log_k -17.6 # Barium Hfo_sOH + Ba+2 = Hfo_sOHBa+2 - -log_k 5.46 + -log_k 5.46 Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - -log_k -7.2 # table 10.5 + -log_k -7.2 # table 10.5 # # Cations from table 10.2 # # Cadmium Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ - -log_k 0.47 + -log_k 0.47 Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ - -log_k -2.91 + -log_k -2.91 # Zinc Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - -log_k 0.99 + -log_k 0.99 Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - -log_k -1.99 + -log_k -1.99 # Copper Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ - -log_k 2.89 + -log_k 2.89 Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ - -log_k 0.6 # table 10.5 + -log_k 0.6 # table 10.5 # Lead Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ - -log_k 4.65 + -log_k 4.65 Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ - -log_k 0.3 # table 10.5 + -log_k 0.3 # table 10.5 # # Derived constants table 10.5 # @@ -1502,13 +1500,13 @@ SURFACE_SPECIES -log_k -4.6 # Manganese Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ - -log_k -0.4 # table 10.5 + -log_k -0.4 # table 10.5 Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ -log_k -3.5 # table 10.5 # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096 Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ - -log_k -0.95 + -log_k -0.95 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ -log_k -2.98 @@ -1523,51 +1521,209 @@ SURFACE_SPECIES # # Phosphate Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O - -log_k 31.29 + -log_k 31.29 Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O - -log_k 25.39 + -log_k 25.39 Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O - -log_k 17.72 + -log_k 17.72 # # Anions from table 10.7 # # Borate Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O - -log_k 0.62 + -log_k 0.62 # # Anions from table 10.8 # # Sulfate Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O - -log_k 7.78 + -log_k 7.78 Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - -log_k 0.79 + -log_k 0.79 # # Derived constants table 10.10 # Hfo_wOH + F- + H+ = Hfo_wF + H2O - -log_k 8.7 + -log_k 8.7 Hfo_wOH + F- = Hfo_wOHF- - -log_k 1.6 + -log_k 1.6 # # Carbonate: Van Geen et al., 1994 reoptimized for D&M model # Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O - -log_k 12.56 + -log_k 12.56 Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O - -log_k 20.62 + -log_k 20.62 # # Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422. # - Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 - Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 + Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 + Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 + +CALCULATE_VALUES + +#INCLUDE$ \phreeqc\database\kinetic_rates.dat +# Loads subroutines for calculating mineral dissolution rates compiled by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023. +# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters. + +# For an example file using the rates, see: kinetic_rates.phr from https://www.hydrochemistry.eu/exmpls/kin_silicates.html + +# References +# Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068. +# Sverdrup, H.U., Oelkers, E., Erlandsson Lampa, M., Belyazid, S., Kurz, D. and Akselsson, C. (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58. +# Hermanská, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2022. A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807 +# Hermanská, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2023. A comprehensive and consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology, p.121632. +# Subroutines for calculating mineral dissolution rates from compilations by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023. +# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters. + # The data are entered in a KINETICS block with -parms. For example for the Albite rate of Palandri and Kharaka, Table 13: + + # KINETICS 1 + # Albite_PK + # -formula NaAlSi3O8 + + # # parms affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH + # # parm number 1 2 3, 4 5 6, 7 8, 9 10 11 + + # -parms 0 1 1, -10.16 65.0 0.457, -12.56 69.8, -15.60 71.0 -0.572 # parms 4-11 from TABLE 13 + + # In the RATES block, they are stored in memory, and retrieved by the subroutine calc_value("Palandri_rate"). + + # RATES + # Albite_PK # Palandri and Kharaka, 2004 + # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END + # 20 put(affinity, -99, 1) # store value in memory + # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i + # 40 SAVE calc_value("Palandri_rate") + # -end + +Palandri_rate +# in KINETICS, define 11 parms: +# affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH +# parm number 1 2 3, 4 5 6, 7 8, 9 10 11 +10 affinity = get(-99, 1) # retrieve number from memory +20 +30 REM # specific area m2/mol, surface roughness +40 sp_area = get(-99, 2) : roughness = get(-99, 3) +50 +60 REM # temperature factor, gas constant +70 dif_temp = 1 / TK - 1 / 298 : R = 2.303 * 8.314e-3 : dT_R = dif_temp / R +80 +90 REM # rate by H+ +100 lgk_H = get(-99, 4) : e_H = get(-99, 5) : nH = get(-99, 6) +110 rate_H = 10^(lgk_H - e_H * dT_R) * ACT("H+")^nH +120 +130 REM # rate by hydrolysis +140 lgk_H2O = get(-99, 7) : e_H2O = get(-99, 8) +150 rate_H2O = 10^(lgk_H2O - e_H2O * dT_R) +160 +170 REM # rate by OH- +180 lgk_OH = get(-99, 9) : e_OH = get(-99, 10) : nOH = get(-99, 11) +190 rate_OH = 10^(lgk_OH - e_OH * dT_R) * ACT("H+")^nOH +200 +210 rate = rate_H + rate_H2O + rate_OH +220 area = sp_area * M0 * (M / M0)^0.67 +230 +240 rate = area * roughness * rate * affinity +250 SAVE rate * TIME +-end + +Sverdrup_rate +# in KINETICS, define 34 parms: +# affinity m^2/mol roughness, temperature_factors (TABLE 4): e_H e_H2O e_CO2 e_OA e_OH,\ +# (TABLE 3): pkH nH yAl CAl xBC CBC, pKH2O yAl CAl xBC CBC zSi CSi, pKCO2 nCO2 pkOrg nOrg COrg, pkOH wOH yAl CAl xBC CBC zSi CSi +10 affinity = get(-99, 1) +20 +30 REM # specific area m2/mol, surface roughness +40 sp_area = get(-99, 2) : roughness = get(-99, 3) +50 +60 REM # temperature factors +70 dif_temp = 1 / TK - 1 / 281 +80 e_H = get(-99, 4) : e_H2O = get(-99, 5) : e_CO2 = get(-99, 6) : e_OA = get(-99, 7) : e_OH = get(-99, 8) +90 +100 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +110 aAl = act("Al+3") +120 aSi = act("H4SiO4") +130 R = tot("OrganicMatter") +140 +150 REM # rate by H+ +160 pkH = get(-99, 9) : nH = get(-99, 10) : yAl = get(-99, 11) : CAl = get(-99, 12) : xBC = get(-99, 13) : CBC = get(-99, 14) +170 pk_H = pkH - 3 + e_H * dif_temp +180 CAl = CAl * 1e-6 +190 CBC = CBC * 1e-6 +200 rate_H = 10^-pk_H * ACT("H+")^nH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC) +210 +220 REM # rate by hydrolysis +230 pkH2O = get(-99, 15) : yAl = get(-99, 16) : CAl = get(-99, 17) : xBC = get(-99, 18) : CBC = get(-99, 19) : zSi = get(-99, 20) : CSi = get(-99, 21) +240 CAl = CAl * 1e-6 +250 CBC = CBC * 1e-6 +260 CSi = CSi * 1e-6 +270 pk_H2O = pkH2O - 3 + e_H2O * dif_temp +280 rate_H2O = 10^-pk_H2O / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi) +290 +300 REM # rate by CO2 +310 pKCO2 = get(-99, 22) : nCO2 = get(-99, 23) +320 pk_CO2 = pkCO2 - 3 + e_CO2 * dif_temp +330 rate_CO2 = 10^-pk_CO2 * SR("CO2(g)")^nCO2 +340 +350 REM # rate by Organic Acids +360 pkOrg = get(-99, 24) : nOrg = get(-99, 25) : COrg = get(-99, 26) +370 COrg = COrg * 1e-6 +380 pk_Org = pkOrg - 3 + e_OA * dif_temp +390 rate_Org = 10^-pk_Org * (R / (1 + R / COrg))^nOrg +400 +410 REM # rate by OH- +420 pkOH = get(-99, 27) : wOH = get(-99, 28) : yAl = get(-99, 29) : CAl = get(-99, 30) : xBC = get(-99, 31) : CBC = get(-99, 32) : zSi = get(-99, 33) : CSi = get(-99, 34) +430 CAl = CAl * 1e-6 +440 CBC = CBC * 1e-6 +450 CSi = CSi * 1e-6 +460 pk_OH = pkOH - 3 + e_OH * dif_temp +470 rate_OH = 10^-pk_OH * ACT("OH-")^wOH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi)# : print rate_OH +480 +490 rate = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH +500 area = sp_area * M0 * (M / M0)^0.67 +510 +520 rate = roughness * area * rate * affinity +530 SAVE rate * TIME +-end + +Hermanska_rate +# in KINETICS, define 14 parms: +# parms affinity m^2/mol roughness, (TABLE 2): (acid)logk25 Aa Ea na (neutral)logk25 Ab Eb (basic)logk25 Ac Ec nc +# (Note that logk25 values are not used, they were transformed to A's.) +10 affinity = get(-99, 1) # retrieve number from memory +20 +30 REM # specific area m2/mol, surface roughness +40 sp_area = get(-99, 2) : roughness = get(-99, 3) +50 +60 REM # gas constant * Tk, act("H+") +70 RT = 8.314e-3 * TK : aH = act("H+") +80 +90 REM # rate by H+ +100 lgk_H = get(-99, 4) : Aa = get(-99, 5) : e_H = get(-99, 6) : nH = get(-99, 7) +110 rate_H = Aa * exp(- e_H / RT) * aH^nH +120 +130 REM # rate by hydrolysis +140 lgk_H2O = get(-99, 8) : Ab = get(-99, 9) : e_H2O = get(-99, 10) +150 rate_H2O = Ab * exp(- e_H2O / RT) +160 +170 REM # rate by OH- +180 lgk_OH = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14) +190 rate_OH = Ac * exp(- e_OH / RT) * aH^nOH +200 +210 rate = rate_H + rate_H2O + rate_OH +220 area = sp_area * M0 * (M / M0)^0.67 +230 +240 rate = area * roughness * rate * affinity +250 SAVE rate * TIME +-end + RATES ########### @@ -1576,12 +1732,12 @@ RATES # ####### # Example of quartz kinetic rates block: -# KINETICS -# Quartz -# -m0 158.8 # 90 % Qu -# -parms 0.146 1.5 -# -step 3.1536e8 in 10 -# -tol 1e-12 +# KINETICS +# Quartz +# -m0 158.8 # 90 % Qu +# -parms 0.146 1.5 +# -step 3.1536e8 in 10 +# -tol 1e-12 Quartz -start @@ -1594,7 +1750,7 @@ Quartz 10 dif_temp = 1/TK - 1/298 20 pk_w = 13.7 + 4700.4 * dif_temp 40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) -# Integrate... +# Integrate... 50 SAVE moles * TIME -end @@ -1616,25 +1772,25 @@ Quartz # GFW Kspar 0.278 kg/mol # # Moles of Kspar per liter pore space calculation: -# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space -# Mass of Kspar per liter pore space 6.07x0.1 = 0.607 kg Kspar/L pore space -# Moles of Kspar per liter pore space 0.607/0.278 = 2.18 mol Kspar/L pore space +# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space +# Mass of Kspar per liter pore space 6.07x0.1 = 0.607 kg Kspar/L pore space +# Moles of Kspar per liter pore space 0.607/0.278 = 2.18 mol Kspar/L pore space # # Specific area calculation: -# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Kspar/sphere -# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Kspar/sphere -# Moles of Kspar in sphere 1.36e-9/0.278 = 4.90e-9 mol Kspar/sphere -# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere +# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Kspar/sphere +# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Kspar/sphere +# Moles of Kspar in sphere 1.36e-9/0.278 = 4.90e-9 mol Kspar/sphere +# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere # Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar # # # Example of KINETICS data block for K-feldspar rate: -# KINETICS 1 -# K-feldspar -# -m0 2.18 # 10% Kspar, 0.1 mm cubes -# -m 2.18 # Moles per L pore space -# -parms 6.41 0.1 # m^2/mol Kspar, fraction adjusts lab rate to field rate -# -time 1.5 year in 40 +# KINETICS 1 +# K-feldspar +# -m0 2.18 # 10% Kspar, 0.1 mm cubes +# -m 2.18 # Moles per L pore space +# -parms 6.41 0.1 # m^2/mol Kspar, fraction adjusts lab rate to field rate +# -time 1.5 year in 40 K-feldspar -start @@ -1653,9 +1809,9 @@ K-feldspar 80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp +140 pk_H = pk_H + e_H * dif_temp 150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis 170 pk_H2O = pk_H2O + e_H2O * dif_temp @@ -1666,9 +1822,9 @@ K-feldspar 220 REM rate by CO2 230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) 280 moles = rate * TIME 290 SAVE moles -end @@ -1688,28 +1844,28 @@ K-feldspar # p. 162-163 and 395-399. # # Example of KINETICS data block for Albite rate: -# KINETICS 1 -# Albite -# -m0 0.46 # 2% Albite, 0.1 mm cubes -# -m 0.46 # Moles per L pore space -# -parms 6.04 0.1 # m^2/mol Albite, fraction adjusts lab rate to field rate -# -time 1.5 year in 40 +# KINETICS 1 +# Albite +# -m0 0.46 # 2% Albite, 0.1 mm cubes +# -m 0.46 # Moles per L pore space +# -parms 6.04 0.1 # m^2/mol Albite, fraction adjusts lab rate to field rate +# -time 1.5 year in 40 # # Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.05 mm) # Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L # GFW Albite 0.262 kg/mol # # Moles of Albite per liter pore space calculation: -# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space -# Mass of Albite per liter pore space 6.07x0.02 = 0.121 kg Albite/L pore space -# Moles of Albite per liter pore space 0.607/0.262 = 0.46 mol Albite/L pore space +# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space +# Mass of Albite per liter pore space 6.07x0.02 = 0.121 kg Albite/L pore space +# Moles of Albite per liter pore space 0.607/0.262 = 0.46 mol Albite/L pore space # # Specific area calculation: -# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Albite/sphere -# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Albite/sphere -# Moles of Albite in sphere 1.36e-9/0.262 = 5.20e-9 mol Albite/sphere -# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere -# Specific area of Albite in sphere 3.14e-8/5.20e-9 = 6.04 m^2/mol Albite +# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Albite/sphere +# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Albite/sphere +# Moles of Albite in sphere 1.36e-9/0.262 = 5.20e-9 mol Albite/sphere +# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere +# Specific area of Albite in sphere 3.14e-8/5.20e-9 = 6.04 m^2/mol Albite Albite -start @@ -1728,9 +1884,9 @@ Albite 80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp +140 pk_H = pk_H + e_H * dif_temp 150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis 170 pk_H2O = pk_H2O + e_H2O * dif_temp @@ -1741,9 +1897,9 @@ Albite 220 REM rate by CO2 230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("Albite")) +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("Albite")) 280 moles = rate * TIME 290 SAVE moles -end @@ -1757,7 +1913,7 @@ Albite # Calcite # -tol 1e-8 # -m0 3.e-3 -# -m 3.e-3 +# -m 3.e-3 # -parms 1.67e5 0.6 # cm^2/mol calcite, exp factor # -time 1 day @@ -1788,20 +1944,20 @@ Calcite # rate equation is mol m^-2 s^-1. # # Example of KINETICS data block for pyrite rate: -# KINETICS 1 -# Pyrite -# -tol 1e-8 -# -m0 5.e-4 -# -m 5.e-4 -# -parms 0.3 0.67 .5 -0.11 -# -time 1 day in 10 +# KINETICS 1 +# Pyrite +# -tol 1e-8 +# -m0 5.e-4 +# -m 5.e-4 +# -parms 0.3 0.67 .5 -0.11 +# -time 1 day in 10 Pyrite -start -1 REM Williamson and Rimstidt, 1994 -2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) -3 REM PARM(2) = exp for (M/M0) -4 REM PARM(3) = exp for O2 -5 REM PARM(4) = exp for H+ +1 REM Williamson and Rimstidt, 1994 +2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) +3 REM PARM(2) = exp for (M/M0) +4 REM PARM(3) = exp for O2 +5 REM PARM(4) = exp for H+ 10 REM Dissolution in presence of DO 20 if (M <= 0) THEN GOTO 200 @@ -1817,16 +1973,16 @@ Pyrite ########## # # Example of KINETICS data block for SOC (sediment organic carbon): -# KINETICS 1 -# Organic_C -# -formula C -# -tol 1e-8 -# -m 5e-3 # SOC in mol -# -time 30 year in 15 +# KINETICS 1 +# Organic_C +# -formula C +# -tol 1e-8 +# -m 5e-3 # SOC in mol +# -time 30 year in 15 Organic_C -start -1 REM Additive Monod kinetics for SOC (sediment organic carbon) -2 REM Electron acceptors: O2, NO3, and SO4 +1 REM Additive Monod kinetics for SOC (sediment organic carbon) +2 REM Electron acceptors: O2, NO3, and SO4 10 if (M <= 0) THEN GOTO 200 20 mO2 = MOL("O2") @@ -1834,7 +1990,7 @@ Organic_C 40 mSO4 = TOT("S(6)") 50 k_O2 = 1.57e-9 # 1/sec 60 k_NO3 = 1.67e-11 # 1/sec -70 k_SO4 = 1.e-13 # 1/sec +70 k_SO4 = 1.e-13 # 1/sec 80 rate = k_O2 * mO2/(2.94e-4 + mO2) 90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) 100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) @@ -1850,12 +2006,12 @@ Organic_C # Rate equation given as mol L^-1 s^-1 # # Example of KINETICS data block for Pyrolusite -# KINETICS 1-12 -# Pyrolusite -# -tol 1.e-7 -# -m0 0.1 -# -m 0.1 -# -time 0.5 day in 10 +# KINETICS 1-12 +# Pyrolusite +# -tol 1.e-7 +# -m0 0.1 +# -m 0.1 +# -time 0.5 day in 10 Pyrolusite -start 10 if (M <= 0) THEN GOTO 200 @@ -1870,6 +2026,27 @@ Pyrolusite 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME 200 SAVE moles * SOLN_VOL -end + +Albite_PK # Palandri and Kharaka, 2004 +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END +20 put(affinity, -99, 1) # store value in memory +30 for i = 2 to 11 : put(parm(i), -99, i) : next i +40 SAVE calc_value("Palandri_rate") +-end + +Albite_Svd # Sverdrup, 2019 +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END +20 put(affinity, -99, 1) +30 for i = 2 to 34 : put(parm(i), -99, i) : next i +40 save calc_value("Sverdrup_rate") +-end + +Albite_Hermanska # Hermanska et al., 2022, 2023 +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END +20 put(affinity, -99, 1) # store value in memory +30 for i = 2 to 14 : put(parm(i), -99, i) : next i +40 SAVE calc_value("Hermanska_rate") +-end END # ============================================================================================= #(a) means amorphous. (d) means disordered, or less crystalline. @@ -1888,36 +2065,36 @@ END # H2O 0.49 0.19 0.19 0.49 # ============================================================================================= # The molar volumes of solids are entered with -# -Vm vm cm3/mol +# -Vm vm cm3/mol # vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted. # Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from # Deer, Howie and Zussman, The rock-forming minerals, Longman. -# -------------------- +# -------------------- # Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich- -# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with -# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 +# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with +# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 # The volume (cm3/mol) is # Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) + -# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn) -# + z^2 / 2 * Av * f(I^0.5) -# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4 +# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn) +# + z^2 / 2 * Av * f(I^0.5) +# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4 # Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899). # 41.84 transforms cal/bar/mol into cm3/mol. # pb is pressure in bar. # W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation, -# W is fitted on measured solution densities. +# W is fitted on measured solution densities. # z is charge of the solute species. # Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic). # a0 is the ion-size parameter in the extended Debye-Hückel equation: -# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), -# a0 = -gamma x for cations, = 0 for anions. +# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), +# a0 = -gamma x for cations, = 0 for anions. # For details, consult ref. 1. # ============================================================================================= # The viscosity is calculated with a (modified) Jones-Dole equation: # viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i) # Parameters are for calculating the B and D terms: # -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 -# # b0 b1 b2 d1 d2 d3 tan +# # b0 b1 b2 d1 d2 d3 tan # z_i is absolute charge number, m_i is molality of i # B_i = b0 + b1 exp(-b2 * tc) # fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions @@ -1925,7 +2102,7 @@ END # n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 · m_i)d^3 / (2 + fI), fI is an ionic strength term. # For details, consult ref. 4. # -# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. +# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. # ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725. # ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113. # ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp diff --git a/database/pitzer.dat b/database/pitzer.dat index 69274d1d5..4d86d0da2 100644 --- a/database/pitzer.dat +++ b/database/pitzer.dat @@ -3,187 +3,190 @@ # Details are given at the end of this file. SOLUTION_MASTER_SPECIES -Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 -B B(OH)3 0 B 10.81 -Ba Ba+2 0 Ba 137.33 -Br Br- 0 Br 79.904 -C CO3-2 2 HCO3 12.0111 -C(4) CO3-2 2 HCO3 12.0111 -Ca Ca+2 0 Ca 40.08 -Cl Cl- 0 Cl 35.453 -E e- 0 0.0 0.0 -Fe Fe+2 0 Fe 55.847 +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 +B B(OH)3 0 B 10.81 +Ba Ba+2 0 Ba 137.33 +Br Br- 0 Br 79.904 +C CO3-2 2 HCO3 12.0111 +C(4) CO3-2 2 HCO3 12.0111 +Ca Ca+2 0 Ca 40.08 +Cl Cl- 0 Cl 35.453 +E e- 0 0.0 0.0 +Fe Fe+2 0 Fe 55.847 H H+ -1 H 1.008 H(1) H+ -1 0.0 -K K+ 0 K 39.0983 -Li Li+ 0 Li 6.941 -Mg Mg+2 0 Mg 24.305 -Mn Mn+2 0 Mn 54.938 -Na Na+ 0 Na 22.9898 -O H2O 0 O 16.00 -O(-2) H2O 0 0.0 -S SO4-2 0 SO4 32.064 -S(6) SO4-2 0 SO4 -Si H4SiO4 0 SiO2 28.0843 -Sr Sr+2 0 Sr 87.62 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Na Na+ 0 Na 22.9898 +O H2O 0 O 16.00 +O(-2) H2O 0 0.0 +S SO4-2 0 SO4 32.064 +S(6) SO4-2 0 SO4 +Si H4SiO4 0 SiO2 28.0843 +Sr Sr+2 0 Sr 87.62 # redox-uncoupled gases -Hdg Hdg 0 Hdg 2.016 # H2 gas -Oxg Oxg 0 Oxg 32 # Oxygen gas -Mtg Mtg 0.0 Mtg 16.032 # CH4 gas +Hdg Hdg 0 Hdg 2.016 # H2 gas +Oxg Oxg 0 Oxg 32 # Oxygen gas +Mtg Mtg 0.0 Mtg 16.032 # CH4 gas Sg H2Sg 0.0 H2Sg 32.064 # H2S gas -Ntg Ntg 0 Ntg 28.0134 # N2 gas +Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES H+ = H+ - -dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 4. -# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc -# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75))) - -viscosity 9.35e-2 -7.87e-2 2.89e-2 2.7e-4 3.42e-2 1.704 # for viscosity parameters see ref. 5 + -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 + -dw 9.31e-9 823 5.314 0 3.0 24.01 # The dw parameters are # Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^3.0 + +# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024 +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5 in DHO eqn. +# a3 = -10 ? ka = DH_B * a * mu^a2 in DHO. (Define a3 = -10.) +# -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) e- = e- H2O = H2O + -dw 2.299e-9 -254 Li+ = Li+ - -dw 1.03e-9 80 - -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # The apparent volume parameters are defined in ref. 1 & 2. For Li+ additional data from Ellis, 1968, J. Chem. Soc. A, 1138 - -viscosity 0.162 -2.41e-2 3.91e-2 9.6e-4 6.3e-4 2.094 + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # The apparent volume parameters are defined in ref. 1 & 2. For Li+ additional data from Ellis, 1968, J. Chem. Soc. A, 1138 + -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl + -dw 1.03e-9 -14 4.03 0.8341 1.679 Na+ = Na+ - -dw 1.33e-9 122 1.52 3.70 - -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # for calculating densities (rho) when I > 3... # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 - -viscosity 0.139 -8.71e-2 1.24e-2 1.45e-2 7.5e-3 1.062 + -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 + -dw 1.33e-9 75 3.627 0 0.7037 K+ = K+ - -dw 1.96e-9 395 2.5 21 - -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.70 0 1 - -viscosity 0.114 -0.203 1.60e-2 2.42e-2 2.53e-2 0.682 + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 + -viscosity 0.116 -0.191 1.52e-2 1.40e-2 2.59e-2 0.9028 + -dw 1.96e-9 254 3.484 0 0.1964 Mg+2 = Mg+2 - -dw 0.705e-9 111 2.4 13.7 - -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 - -viscosity 0.423 0 0 1.67e-3 8.1e-3 2.50 + -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 + -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 + -dw 0.705e-9 -4 5.569 0 1.047 Ca+2 = Ca+2 - -dw 0.793e-9 97 3.4 24.6 - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 - -viscosity 0.379 -0.171 3.59e-2 1.55e-3 9.0e-3 2.282 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2 + -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.30 # ref. 4, CaCl2 < 6 M + -dw 0.792e-9 34 5.411 0 1.046 Sr+2 = Sr+2 - -dw 0.794e-9 161 -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 + -dw 0.794e-9 160 0.680 0.767 1e-9 0.912 Ba+2 = Ba+2 - -dw 0.848e-9 46 - -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 - -viscosity 0.339 -0.226 1.38e-2 3.06e-2 0 0.768 + -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 + -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 + -dw 0.848e-9 174 10.53 0 3.0 Mn+2 = Mn+2 - -dw 0.688e-9 - -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2 + -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2 + -dw 0.688e-9 Fe+2 = Fe+2 - -dw 0.719e-9 - -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 + -dw 0.719e-9 Cl- = Cl- - -dw 2.03e-9 194 1.6 6.9 - -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 -viscosity 0 0 0 0 0 0 1 # the reference solute + -dw 2.033e-9 216 3.160 0.2071 0.7432 CO3-2 = CO3-2 - -dw 0.955e-9 225 1.002 3.96 - -Vm 8.569 -10.40 -19.38 3e-4 4.61 0 2.99 0 -3.23e-2 0.872 + -Vm 8.569 -10.40 -19.38 3e-4 4.61 0 2.99 0 -3.23e-2 0.872 -viscosity 0 0.296 3.63e-2 2e-4 -1.90e-2 1.881 -1.754 + -dw 0.955e-9 -60 2.257 0.1022 0.4136 SO4-2 = SO4-2 - -dw 1.07e-9 138 3.95 25.9 - -Vm 8.75 5.48 0 -6.41 3.32 0 0 0 -9.33E-2 0 - -viscosity -7.63e-2 0.229 1.34e-2 1.76e-3 -1.52e-3 2.079 0.271 + -Vm -7.77 43.17 141.1 -42.45 3.794 0.3377 -2.6556 352.2 1.647e-3 0.3786 + -viscosity -1.11e-2 0.1534 1.72e-2 4.45e-4 2.03e-2 2.986 0.248 + -dw 1.07e-9 -68 0.3946 0.9106 0.8941 B(OH)3 = B(OH)3 + -Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt -dw 1.1e-9 - -Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt Br- = Br- - -dw 2.01e-9 258 - -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 # ref. 2 + -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 -viscosity -1.16e-2 -5.23e-2 5.54e-2 1.22e-2 0.119 0.9969 0.818 + -dw 2.01e-9 139 2.949 0 1.321 H4SiO4 = H4SiO4 - -dw 1.10e-9 - -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 + -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 + -dw 1.10e-9 # redox-uncoupled gases Hdg = Hdg # H2 - -dw 5.13e-9 - -Vm 6.52 0.78 0.12 # supcrt + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 Oxg = Oxg # O2 - -dw 2.35e-9 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 Mtg = Mtg # CH4 - -dw 1.85e-9 - -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 Ntg = Ntg # N2 - -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 - -Vm 7 # Pray et al., 1952, IEC 44. 1146 + -Vm 7 # Pray et al., 1952, IEC 44. 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 H2Sg = H2Sg # H2S - -dw 2.1e-9 - -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 # aqueous species H2O = OH- + H+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 - -dw 5.27e-9 548 0.52 1e-10 - -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 + -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 -viscosity -5.45e-2 0.142 1.45e-2 -3e-5 0 3.231 -1.791 # < 5 M Li,Na,KOH + -dw 5.27e-9 491 1.851 0 0.3256 CO3-2 + H+ = HCO3- - log_k 10.3393 - delta_h -3.561 kcal + log_k 10.3393; delta_h -3.561 kcal -analytic 107.8975 0.03252849 -5151.79 -38.92561 563713.9 - -dw 1.18e-9 -79.0 0.956 -3.29 - -Vm 9.463 -2.49 -11.92 0 1.63 0 0 130 0 0.691 + -Vm 9.463 -2.49 -11.92 0 1.63 0 0 130 0 0.691 -viscosity 0 0.633 7.2e-3 0 0 0 1.087 + -dw 1.18e-9 -108 9.955 0 1.4928 CO3-2 + 2 H+ = CO2 + H2O - log_k 16.6767 - delta_h -5.738 kcal + log_k 16.6767 + delta_h -5.738 kcal -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 - -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 - -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 + -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 SO4-2 + H+ = HSO4- - log_k 1.979 - delta_h 4.91 kcal - -analytic -5.3585 0.0183412 557.2461 - -dw 1.33e-9 - -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -log_k 1.988; -delta_h 3.85 kcal + -analytic -56.889 0.006473 2307.9 19.8858 + -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -viscosity 3.29e-2 -4.86e-2 0.409 1e-5 4.23e-2 1.069 0.7371 + -dw 0.731e-9 1e3 7.082 3.0 0.860 H2Sg = HSg- + H+ log_k -6.994 delta_h 5.30 kcal -analytical 11.17 -0.02386 -3279.0 - -dw 1.73e-9 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt + -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt + -dw 1.73e-9 2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T -analytical 10.227 -0.01384 -2200 - -dw 2.1e-9 - -Vm 36.41 -71.95 0 0 2.58 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 B(OH)3 + H2O = B(OH)4- + H+ - log_k -9.239 + log_k -9.239 delta_h 0 kcal 3B(OH)3 = B3O3(OH)4- + 2H2O + H+ - log_k -7.528 + log_k -7.528 delta_h 0 kcal 4B(OH)3 = B4O5(OH)4-2 + 3H2O + 2H+ - log_k -16.134 + log_k -16.134 delta_h 0 kcal Ca+2 + B(OH)3 + H2O = CaB(OH)4+ + H+ - log_k -7.589 + log_k -7.589 delta_h 0 kcal Mg+2 + B(OH)3 + H2O = MgB(OH)4+ + H+ - log_k -7.840 + log_k -7.840 delta_h 0 kcal # Ca+2 + CO3-2 = CaCO3 - # log_k 3.151 + # log_k 3.151 # delta_h 3.547 kcal # -analytic -1228.806 -0.299440 35512.75 485.818 - # -dw 4.46e-10 # complexes: calc'd with the Pikal formula - # -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt + # -dw 4.46e-10 # complexes: calc'd with the Pikal formula + # -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt Mg+2 + H2O = MgOH+ + H+ - log_k -11.809 + log_k -11.809 delta_h 15.419 kcal Mg+2 + CO3-2 = MgCO3 - log_k 2.928 + log_k 2.928 delta_h 2.535 kcal - -analytic -32.225 0.0 1093.486 12.72433 - -dw 4.21e-10 - -Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt + -analytic -32.225 0.0 1093.486 12.72433 + -dw 4.21e-10 + -Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt H4SiO4 = H3SiO4- + H+ -log_k -9.83; -delta_h 6.12 kcal -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 - -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1 + -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1 H4SiO4 = H2SiO4-2 + 2 H+ -log_k -23.0; -delta_h 17.6 kcal -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 @@ -191,22 +194,22 @@ H4SiO4 = H2SiO4-2 + 2 H+ PHASES Akermanite Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 H4SiO4 - H2O # llnl.dat - log_k 45.23 + log_k 45.23 -delta_H -289 kJ/mol Vm 92.6 Anhydrite CaSO4 = Ca+2 + SO4-2 log_k -4.362 -analytical_expression 5.009 -2.21e-2 -796.4 # ref. 3 - -Vm 46.1 # 136.14 / 2.95 + -Vm 46.1 # 136.14 / 2.95 Anthophyllite Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 - 8 H2O + 8 H4SiO4 # llnl.dat - log_k 66.80 + log_k 66.80 -delta_H -483 kJ/mol Vm 269 Antigorite Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat - log_k 477.19 + log_k 477.19 -delta_H -3364 kJ/mol Vm 1745 Aragonite @@ -214,48 +217,48 @@ Aragonite log_k -8.336 delta_h -2.589 kcal -analytic -171.8607 -.077993 2903.293 71.595 - -Vm 34.04 + -Vm 34.04 Arcanite K2SO4 = SO4-2 + 2 K+ log_k -1.776; -delta_h 5 kcal -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 # Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06 - -Vm 65.5 + -Vm 65.5 Artinite Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O # llnl.dat - log_k 19.66 + log_k 19.66 -delta_H -130 kJ/mol Vm 97.4 Barite BaSO4 = Ba+2 + SO4-2 log_k -9.97; delta_h 6.35 kcal -analytical_expression -282.43 -8.972e-2 5822 113.08 # ref. 3 - -Vm 52.9 + -Vm 52.9 Bischofite MgCl2:6H2O = Mg+2 + 2 Cl- + 6 H2O - log_k 4.455 + log_k 4.455 -analytical_expression 7.526 -1.114e-2 115.7 # ref. 3 Vm 127.1 Bloedite Na2Mg(SO4)2:4H2O = Mg++ + 2 Na+ + 2 SO4-- + 4 H2O - log_k -2.347 - -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite + log_k -2.347 + -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite Vm 147 Brucite Mg(OH)2 = Mg++ + 2 OH- - log_k -10.88 + log_k -10.88 -delta_H 4.85 kcal/mol Vm 24.6 Burkeite Na6CO3(SO4)2 = CO3-2 + 2 SO4-- + 6 Na+ - log_k -0.772 + log_k -0.772 Vm 152 Calcite CaCO3 = CO3-2 + Ca+2 - log_k -8.406 + log_k -8.406 delta_h -2.297 kcal -analytic 8.481 -0.032644 -2133 # ref. 3 with data from Ellis, 1959, Plummer and Busenberg, 1982 - -Vm 36.9 + -Vm 36.9 Carnallite KMgCl3:6H2O = K+ + Mg+2 + 3Cl- + 6H2O log_k 4.35; -delta_h 1.17 @@ -263,105 +266,105 @@ Carnallite Vm 173.7 Celestite SrSO4 = Sr+2 + SO4-2 - log_k -6.630 + log_k -6.630 -analytic -7.14 6.11E-03 75 0 0 -1.79E-05 # ref. 3 - -Vm 46.4 + -Vm 46.4 Chalcedony SiO2 + 2 H2O = H4SiO4 -log_k -3.55; -delta_h 4.720 kcal - -Vm 23.1 + -Vm 23.1 Chrysotile Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 # phreeqc.dat -log_k 32.2 -delta_h -46.800 kcal -analytic 13.248 0.0 10217.1 -6.1894 - -Vm 110 + -Vm 110 Diopside CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 - 2 H2O + 2 H4SiO4 # llnl.dat - log_k 20.96 + log_k 20.96 -delta_H -134 kJ/mol Vm 67.2 Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 - log_k -17.09 + log_k -17.09 delta_h -9.436 kcal -analytic -120.63 -0.1051 0 54.509 # 50–175°C, Bénézeth et al., 2018, GCA 224, 262-275. - -Vm 64.5 + -Vm 64.5 Enstatite MgSiO3 + 2 H+ = - H2O + Mg+2 + H4SiO4 # llnl.dat - log_k 11.33 + log_k 11.33 -delta_H -83 kJ/mol Vm 31.3 Epsomite MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O - log_k -1.881 + log_k -1.881 -analytical_expression 4.479 -6.99e-3 -1.265e3 # ref. 3 Vm 147 Forsterite Mg2SiO4 + 4 H+ = H4SiO4 + 2 Mg+2 # llnl.dat - log_k 27.86 + log_k 27.86 -delta_H -206 kJ/mol Vm 43.7 Gaylussite CaNa2(CO3)2:5H2O = Ca+2 + 2 CO3-2 + 2 Na+ + 5 H2O - log_k -9.421 + log_k -9.421 Glaserite NaK3(SO4)2 = Na+ + 3K+ + 2SO4-2 log_k -3.803; -delta_h 25 - -Vm 123 + -Vm 123 Glauberite Na2Ca(SO4)2 = Ca+2 + 2 Na+ + 2 SO4-2 - log_k -5.31 + log_k -5.31 -analytical_expression 218.142 0 -9285 -77.735 # ref. 3 Vm 100.4 Goergeyite K2Ca5(SO4)6H2O = 2K+ + 5Ca+2 + 6SO4-2 + H2O log_k -29.5 -analytical_expression 1056.787 0 -52300 -368.06 # ref. 3 - -Vm 295.9 + -Vm 295.9 Gypsum CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O -log_k -4.58; -delta_h -0.109 kcal -analytical_expression 82.381 0 -3804.5 -29.9952 # ref. 3 - -Vm 73.9 + -Vm 73.9 Halite NaCl = Cl- + Na+ - log_k 1.570 + log_k 1.570 -analytical_expression 159.605 8.4294e-2 -3975.6 -66.857 0 -4.9364e-5 # ref. 3 - -Vm 27.1 + -Vm 27.1 Hexahydrite MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O - log_k -1.635 + log_k -1.635 -analytical_expression -0.733 -2.80e-3 -8.57e-3 # ref. 3 Vm 132 Huntite CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- # llnl.dat - log_k 10.30 + log_k 10.30 -analytical_expression -1.145e3 -3.249e-1 3.941e4 4.526e2 Vm 130.8 Kainite KMgClSO4:3H2O = Cl- + K+ + Mg+2 + SO4-2 + 3 H2O - log_k -0.193 + log_k -0.193 Kalicinite KHCO3 = K+ + H+ + CO3-2 - log_k -9.94 # Harvie et al., 1984 + log_k -9.94 # Harvie et al., 1984 Kieserite MgSO4:H2O = Mg+2 + SO4-2 + H2O - log_k -0.123 + log_k -0.123 -analytical_expression 47.24 -0.12077 -5.356e3 0 0 7.272e-5 # ref. 3 Vm 53.8 Labile_S Na4Ca(SO4)3:2H2O = 4Na+ + Ca+2 + 3SO4-2 + 2H2O - log_k -5.672 + log_k -5.672 Leonhardite MgSO4:4H2O = Mg+2 + SO4-2 + 4H2O - log_k -0.887 + log_k -0.887 Leonite K2Mg(SO4)2:4H2O = Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O - log_k -3.979 + log_k -3.979 Magnesite MgCO3 = CO3-2 + Mg+2 - log_k -7.834 + log_k -7.834 delta_h -6.169 Vm 28.3 MgCl2_2H2O @@ -376,51 +379,51 @@ Mirabilite Vm 216 Misenite K8H6(SO4)7 = 6 H+ + 7 SO4-2 + 8 K+ - log_k -10.806 + log_k -10.806 Nahcolite NaHCO3 = CO3-2 + H+ + Na+ - log_k -10.742 + log_k -10.742 Vm 38.0 Natron Na2CO3:10H2O = CO3-2 + 2 Na+ + 10 H2O - log_k -0.825 + log_k -0.825 Nesquehonite MgCO3:3H2O = CO3-2 + Mg+2 + 3 H2O - log_k -5.167 + log_k -5.167 Pentahydrite MgSO4:5H2O = Mg+2 + SO4-2 + 5 H2O - log_k -1.285 + log_k -1.285 Pirssonite Na2Ca(CO3)2:2H2O = 2Na+ + Ca+2 + 2CO3-2 + 2 H2O - log_k -9.234 + log_k -9.234 Polyhalite K2MgCa2(SO4)4:2H2O = 2K+ + Mg+2 + 2 Ca+2 + 4SO4-2 + 2 H2O - log_k -13.744 + log_k -13.744 Vm 218 Portlandite Ca(OH)2 = Ca+2 + 2 OH- - log_k -5.190 + log_k -5.190 Quartz SiO2 + 2 H2O = H4SiO4 -log_k -3.98; -delta_h 5.990 kcal - -Vm 22.67 + -Vm 22.67 Schoenite K2Mg(SO4)2:6H2O = 2K+ + Mg+2 + 2 SO4-2 + 6H2O - log_k -4.328 + log_k -4.328 Sepiolite(d) Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat -log_k 18.66 - -Vm 162 + -Vm 162 Sepiolite Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat -log_k 15.760 -delta_h -10.700 kcal - -Vm 154 + -Vm 154 SiO2(a) SiO2 + 2 H2O = H4SiO4 -log_k -2.71; -delta_h 3.340 kcal -analytic 20.42 3.107e-3 -1492 -7.68 # ref. 3 - -Vm 25.7 + -Vm 25.7 Sylvite KCl = K+ + Cl- log_k 0.90; -delta_h 8 @@ -429,42 +432,42 @@ Sylvite Syngenite K2Ca(SO4)2:H2O = 2K+ + Ca+2 + 2SO4-2 + H2O log_k -6.43; -delta_h -32.65 # ref. 3 - -Vm 127.3 + -Vm 127.3 Talc Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 # phreeqc.dat -log_k 21.399 -delta_h -46.352 kcal - -Vm 140 + -Vm 140 Thenardite Na2SO4 = 2 Na+ + SO4-2 -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 - -Vm 52.9 + -Vm 52.9 Trona Na3H(CO3)2:2H2O = 3 Na+ + H+ + 2CO3-2 + 2H2O - log_k -11.384 + log_k -11.384 Vm 106 Borax Na2(B4O5(OH)4):8H2O + 2 H+ = 4 B(OH)3 + 2 Na+ + 5 H2O - log_k 12.464 + log_k 12.464 Vm 223 Boric_acid,s B(OH)3 = B(OH)3 - log_k -0.030 + log_k -0.030 KB5O8:4H2O KB5O8:4H2O + 3H2O + H+ = 5B(OH)3 + K+ - log_k 4.671 + log_k 4.671 K2B4O7:4H2O K2B4O7:4H2O + H2O + 2H+ = 4B(OH)3 + 2K+ - log_k 13.906 + log_k 13.906 NaBO2:4H2O NaBO2:4H2O + H+ = B(OH)3 + Na+ + 3H2O - log_k 9.568 + log_k 9.568 NaB5O8:5H2O NaB5O8:5H2O + 2H2O + H+ = 5B(OH)3 + Na+ - log_k 5.895 + log_k 5.895 Teepleite Na2B(OH)4Cl + H+ = B(OH)3 + 2Na+ + Cl- + H2O - log_k 10.840 + log_k 10.840 CO2(g) CO2 = CO2 log_k -1.468 @@ -778,7 +781,7 @@ EXCHANGE_MASTER_SPECIES X X- EXCHANGE_SPECIES X- = X- - log_k 0.0 + log_k 0.0 Na+ + X- = NaX log_k 0.0 @@ -846,7 +849,7 @@ SURFACE_SPECIES log_k -8.93 # = -pKa2,int ############################################### -# CATIONS # +# CATIONS # ############################################### # # Cations from table 10.1 or 10.5 @@ -871,7 +874,7 @@ SURFACE_SPECIES log_k 5.46 Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - log_k -7.2 # table 10.5 + log_k -7.2 # table 10.5 # # Derived constants table 10.5 # @@ -880,10 +883,10 @@ SURFACE_SPECIES log_k -4.6 # Manganese Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ - log_k -0.4 # table 10.5 + log_k -0.4 # table 10.5 Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ - log_k -3.5 # table 10.5 + log_k -3.5 # table 10.5 # Iron # Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ # log_k 0.7 # LFER using table 10.5 @@ -892,17 +895,17 @@ SURFACE_SPECIES # log_k -2.5 # LFER using table 10.5 # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm. - Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ - log_k -0.95 + Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ + log_k -0.95 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M - Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ - log_k -2.98 + Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ + log_k -2.98 - Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ - log_k -11.55 + Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ + log_k -11.55 ############################################### -# ANIONS # +# ANIONS # ############################################### # # Anions from table 10.6 @@ -975,14 +978,14 @@ END # H2O 0.49 0.19 0.19 0.49 # ============================================================================================= # The molar volumes of solids are entered with -# -Vm vm cm3/mol +# -Vm vm cm3/mol # vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted. # Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from # Deer, Howie and Zussman, The rock-forming minerals, Longman. # -------------------- # Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich- # type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with -# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 +# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 # The volume (cm3/mol) is # Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) + # a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn) diff --git a/doc/RELEASE.TXT b/doc/RELEASE.TXT index 3012b2985..3af3db05d 100644 --- a/doc/RELEASE.TXT +++ b/doc/RELEASE.TXT @@ -1,4 +1,54 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@ + ----------------- + March 25, 2024 + ----------------- + DATABASES phreeqc.dat and Amm.dat: Three CALCULATE_VALUES definitions for + calculating the kinetic dissolution of silicate minerals have been defined + that can be invoked by copying a line of numbers from tables in Palandri + and Kharaka (2004), Sverdrup et al. (2019), or Hermanská et al. (2022, + 2023). The CALCULATE_VALUES definitions are included in the databases and + can be used in RATES definitions. Rate definitions Albite_PK, Albite_Svd, + and Albite_Hermanska in the databases use the CALCULATE_VALUES definitions. + More details are available at https://hydrochemistry.eu/ph3/release.html. + + DATABASES phreeqc.dat, Amm.dat, and pitzer.dat: The calculation of the + specific conductance can now be done with a Debye-Hückel-Onsager equation + that has both the electrophoretic and the relaxation term. (The standard + phreeqc calculation uses a simple electrophoretic term only.) For + individual ions, the equation can be multiplied with the viscosity ratio of + the solvent and the solution, and the ion-size a in the Debye-Hückel term + kappa_a can be made a function of the apparent molar volume of the ion. The + options are described and used in the databases. The additions extend the + applicability of the DHO equation to concentrations in the molar range, + reducing AARD (average of the absolute relative deviations) for SC and + transference numbers to less than 1% in many cases. For high KHCO3 + concentrations, the SCs indicate the presence of a KHCO3 complex that was + added to phreeqc.dat and Amm.dat. The AARD's are 0.18 % for NaCl, 0.48 % + for KCl, 0.51 % for MgCl2 and 0.89 % for CaCl2. More example files are + available at http://hydrochemistry.eu. + + PHREEQC Bug-fix: Option -density c[alculate] in SOLUTION_SPREAD was + corrected to give the iterated density of the solutions. + + PHREEQC: A new option has been added. The viscosity of the EDL + layer on SURFACE(s) can now be calculated and will then be used to + modify the diffusion coefficients. It is set by adding c(alculate) + after viscosity, for example, "-donnan 1e-8 viscosity calc". + + PHREEQC Bug-fix: Viscosity of the EDL layer on SURFACE(s), defined with, for + example, "-donnan 1e-8 viscosity 3", was omitted in Version 3.4.2. It is + now re-introduced in the calculations. + + PHREEQC Bug-fix: Basic now returns the contributions to the specific conductance + (t_sc("H+")) and the viscosity (f_visc("H+")) only when the species is present + in the solution. In previous versions a dummy value was returned when the + species was predefined, but absent in the actual solution calculation. + + PHREEQC Bug-fix: Limits for fugacity coefficients were set to be 0.01 < phi < 85 in + Peng-Robinson calculations. The limits were removed in version 3.7 (when calculating + H2S(g) solubilities). However, without the limits, all water turned into H2O(g) in some + cases and calculations failed. + ----------------- November 15, 2023 ----------------- @@ -27,7 +77,7 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@ ----------------- June 1, 2023 ----------------- - Finalizing a Python version of PhreeqcRM that includes the BMI capabilities. + PhreeqcRM: Finalizing a Python version of PhreeqcRM that includes the BMI capabilities. Methods are documented in Python style and two test cases are available, one of which uses every Python method that is available. @@ -45,27 +95,26 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@ viscosity of the solution when parameters are defined for the species with -viscosity. Actually, it gives the contribution of the species to the B and D terms in the Jones-Dole eqution, assuming that the A term is small. The fractional contribution can be negative, for - example f_visc("K+") is usually smaller than zero. + example f_visc("K+") is usually less than zero. - Bug-fix: High T/P water phi became too small. Now limit how small phi of water can be - so that gas phase has reasonable H2O(g). - Bug-fix: When -Vm parameters of SOLUTION_SPECIES were read after -viscosity parameters, the first viscosity parameter was set to 0. - Defined -analytical_expression and -gamma for Na2SO4, K2SO4 and MgSO4 and Mg(SO4)22- species in - PHREEQC.dat, fitting the activities from pitzer.dat from 0 - 200 °C, and the solubilities of + Defined -analytical_expression and -gamma for Na2SO4, K2SO4 and MgSO4 and Mg(SO4)2-2 species in + phreeqc.dat and Amm.dat, fitting the activities from pitzer.dat from 0-200 °C, and the solubilities of mirabilite/thenardite (Na2SO4), arcanite (K2SO4), and epsomite, hexahydrite, kieserite (MgSO4 - and new species Mg(SO4)22-). The parameters for calculating the apparent volume (-Vm) and the + and new species Mg(SO4)2-2). The parameters for calculating the apparent volume (-Vm) and the diffusion coefficients (-Dw) of the species were adapted using measured data of density and - conductance (SC). - - Removed the NaCO3- species in PHREEQC.dat since they are not necessary for the calculation of - the specific conductance (SC) and their origin is unknown. Defined parameters in the - -analytical_expression, -gamma, -dw, -Vm and -viscosity for the NaHCO3 species in PHREEQC.dat, - using the data in Appelo, 2015, Appl. Geochem. 55, 62-71. (These data were used for defining - interaction parameters in pitzer.dat.) The parameters for the apparent volume (-Vm), the - diffusion coefficient (-Dw) and the viscosity of CO32- and HCO3- were adapted using measured + conductance (SC). Example files are available at http://hydrochemistry.eu + + Removed the NaCO3- species in PHREEQC.dat since it is not necessary for the calculation of + the specific conductance (SC) and its origin is unknown. + + Defined parameters in the -analytical_expression, -gamma, -dw, -Vm and -viscosity for + the NaHCO3 species in phreeqc.dat and Amm.dat, using the data in Appelo, 2015, Appl. Geochem. + 55, 62-71. (These data were used for defining interaction parameters in + pitzer.dat.) The parameters for the apparent volume (-Vm), the diffusion + coefficient (-Dw) and the viscosity of CO3-2 and HCO3- were adapted using measured data of density, conductance and viscosity of binary solutions. The viscosity of the solution at P, T is now calculated and printed in the output file, and can @@ -81,7 +130,9 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@ temperature and pressure of the solution, mi is the molality of species i, made dimensionless by dividing by 1 molal, and zi is the absolute charge number. A is derived from Debye-Hückel theory, and fan, B, D and n are coefficients that incorporate volume, ionic strength and - temperature effects. The coefficients are: + temperature effects. + + The coefficients are: B = b0 + b1 exp(-b2 tC) @@ -99,7 +150,8 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@ n = ((1 + fI)^d3 + ((zi^2 + zi) / 2 * mi)^d3 / (2 + fI) - where fI averages ionic strength effects and d3 is a parameter. + where fI averages ionic strength effects and d3 is a coefficient. + The coefficients are fitted on measured viscosities of binary solutions and entered with item -viscosity under keyword SOLUTION_SPECIES, for example for H+: @@ -111,8 +163,10 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@ When the solute concentrations are seawater-like or higher, the viscosity is different from pure water (see figure at). To obtain a valid model for natural waters with phreeqc.dat, the complexes of SO42- with the major cations were redefined, as noted above. - The A parameter in the Jones-Dole equation needs temperature dependent diffusion coefficients of the species, and therefore the parameters for calculating the I and T dependency of the diffusion coefficients (-dw parameters of SOLUTION_SPECIES) were refitted for SO42- and CO32- species. - Example files are in c:\phreeqc\viscosity. + The A parameter in the Jones-Dole equation needs temperature dependent diffusion coefficients + of the species, and therefore the parameters for calculating the I and T dependency of the + diffusion coefficients (-dw parameters of SOLUTION_SPECIES) were refitted for SO42- and CO32- + species. Example files are available at http://hydrochemistry.eu. Implicit calculations with option -fix_current will now account for changing concentrations in the boundary solutions of the column. @@ -146,7 +200,8 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@ The temperature correction is always applied in multicomponent, diffusive transport and for calculating the viscosity. - The ionic strength correction is for electromigration calculations (Appelo, 2017, CCR 101, 102). The correction is applied when the option is set true in TRANSPORT, item -multi_D: + The ionic strength correction is for electromigration calculations (Appelo, 2017, CCR 101, 102). + The correction is applied when the option is set true in TRANSPORT, item -multi_D: -multi_d true 1e-9 0.3 0.05 1.0 true # multicomponent diffusion # true/false, default tracer diffusion coefficient (Dw = 1e-9 m2/s) in water at 25 °C (used in diff --git a/mytest/(NH4)2SO4_101.sel b/mytest/(NH4)2SO4_101.sel new file mode 100644 index 000000000..7dce624c5 --- /dev/null +++ b/mytest/(NH4)2SO4_101.sel @@ -0,0 +1,20 @@ + Mu SC + 0.092430242035 8011.7911298673 + 0.170142389592 14664.7488488722 + 0.309431825254 26501.0404449956 + 0.436131833359 37373.1375918179 + 0.553548984852 47616.3248492084 + 0.667117894695 57586.0662224078 + 0.775497996820 67059.4158345336 + 0.882468877854 76312.4210995891 + 0.986209130511 85163.0023186653 + 1.088659285198 93765.5463904531 + 1.190321119375 102152.5342059206 + 1.392916730313 118382.1448378253 + 1.595627700969 133929.4525046889 + 1.801885287747 149008.0627129256 + 2.012473513841 163625.8169672886 + 2.229147094365 177859.5144867244 + 2.454771787885 191842.2792914776 + 2.689818724637 205543.1212399632 + 2.937232423250 219066.7497365804 diff --git a/mytest/CMakeLists.txt b/mytest/CMakeLists.txt index 1572ab959..d2144fafc 100644 --- a/mytest/CMakeLists.txt +++ b/mytest/CMakeLists.txt @@ -1,6 +1,7 @@ cmake_minimum_required (VERSION 3.9) set(TESTS + NH4_2_SO4 14C_isotopes a_e_t2 adapted_minteq @@ -105,6 +106,7 @@ set(TESTS edl_species eq_EC eq_phase_mod + Equiv_Conduct erm evap evap_sea @@ -186,6 +188,7 @@ set(TESTS Hebach high_mu HighTPwaterGas + hittorf1 HNaK_Cl homo i2 @@ -229,6 +232,7 @@ set(TESTS local_min_pz low_p low_t + M_M2Cl_SC mahoney MassWater McBride_rho @@ -260,6 +264,7 @@ set(TESTS N2_conc_PR_IS N2_ideal n3 + Na_MgCl Na2SO4 Na2SO4_phr NaCl @@ -364,6 +369,7 @@ set(TESTS seaw_0_200C seaw_anhyd seaw_Fabuss + seaw_SC sit_edl sit_redox solid_solution @@ -406,6 +412,8 @@ set(TESTS t922 ternary test_sit + tn_KBr + Tn_M_M2Cl toner TonyLitharge2a TotalPlus @@ -423,6 +431,7 @@ set(TESTS variable_cell_diffusion visc_MgSO4 visc_NaK2SO4 + visc_NaKCl Vm_BaCl2_sol Vm_CaCl2_sol Vm_HCl_sol @@ -445,6 +454,7 @@ set(TESTS water_vp water_vp1 wjAs2 + xsoln_visc y_H2O Yang_mix zero_modify @@ -484,9 +494,12 @@ set(mytest_MISC Apelbl_Na2CO3.dat Barite_NaCl.dat Barite_tc.dat + Ca_K2SO4.csv Carnallite.csv casf_na.csv cc_1barCO2.dat + cc_Ellis.dat + cc_Malin.dat cc_p_CO2.dat cc_P.dat cc_tc100.dat @@ -521,6 +534,10 @@ set(mytest_MISC gyps_Na2SO4.csv gyps_NaCl.csv H_K.tsv + H2S.dat + H2S_Na2SO4.dat + H2S_NaCl.dat + H2S_71C.dat halite.dat Hebach.dat include2 @@ -530,6 +547,7 @@ set(mytest_MISC kinetic_rates.dat LangmuirAs_wateq4f.dat mahoney.dat + McCleskey.phr McBride_rho.tsv McBride_rho2.tsv McBride_rho3.tsv @@ -540,6 +558,8 @@ set(mytest_MISC n2_25C.dat na2so4.csv nakcl.csv + NaKCl.dat + NaKCl_lang.dat Nardi.dat O2_27.dat p_CO2_Na2SO4.dat @@ -551,6 +571,7 @@ set(mytest_MISC Qin_CH4.dat Qin_CO2.dat sar.dat + seaw.dat srso4_P.dat THEREDA_PIT_PHRC_r04.dat Tipping&Hurley.dat @@ -558,6 +579,9 @@ set(mytest_MISC wateq4fhao.dat y_H2O.dat zeta.tsv + Zhang_CaCl.dat + Zhang_KCaCl.dat + Zhang_NaCaCl.dat ) # label H2S_files diff --git a/mytest/Equiv_Conduct b/mytest/Equiv_Conduct new file mode 100644 index 000000000..41a77e3eb --- /dev/null +++ b/mytest/Equiv_Conduct @@ -0,0 +1,503 @@ +# DATABASE c:\phreeqc\database\pitzer.dat +#PRINT; -reset false; +database ../database/pitzer.dat +SELECTED_OUTPUT 101 + -file Equiv_Conduct_101.sel +USER_PUNCH 101 + -headings Mu SC + -start +10 PUNCH STR_F$(MU, 20, 12) +20 PUNCH STR_F$(SC, 20, 10) + -end +SOLUTION_SPREAD +# Chambers et al., 1956, JPC 60, 985.; Robinson & Stokes +-units mol/kgw +Number Na Cl pH +1 5.0149E-04 5.0149E-04 7 charge +2 1.0030E-03 1.0030E-03 7 charge +3 5.0152E-03 5.0152E-03 7 charge +4 1.0031E-02 1.0031E-02 7 charge +5 2.0066E-02 2.0066E-02 7 charge +6 5.0191E-02 5.0191E-02 7 charge +7 1.0047E-01 1.0047E-01 7 charge +8 1.2564E-01 1.2564E-01 7 charge +9 1.5084E-01 1.5084E-01 7 charge +10 1.7606E-01 1.7606E-01 7 charge +11 2.0131E-01 2.0131E-01 7 charge +12 2.5184E-01 2.5184E-01 7 charge +13 3.0249E-01 3.0249E-01 7 charge +14 4.0407E-01 4.0407E-01 7 charge +15 5.0603E-01 5.0603E-01 7 charge +16 6.0844E-01 6.0844E-01 7 charge +17 7.1117E-01 7.1117E-01 7 charge +18 8.1438E-01 8.1438E-01 7 charge +19 9.1799E-01 9.1799E-01 7 charge +20 1.0220E+00 1.0220E+00 7 charge +21 1.2314E+00 1.2314E+00 7 charge +22 1.4426E+00 1.4426E+00 7 charge +23 1.6556E+00 1.6556E+00 7 charge +24 1.8705E+00 1.8705E+00 7 charge +25 2.0872E+00 2.0872E+00 7 charge +26 2.6383E+00 2.6383E+00 7 charge +27 3.2025E+00 3.2025E+00 7 charge +28 3.7807E+00 3.7807E+00 7 charge +29 4.3738E+00 4.3738E+00 7 charge +30 4.9828E+00 4.9828E+00 7 charge +31 5.6092E+00 5.6092E+00 7 charge +32 6.0587E+00 6.0587E+00 7 charge +USER_GRAPH +-axis_scale x_axis 7e-5 au au au log +-initial_solutions true +-axis_titles "mol/kgw" "Equivalent Conductance / (S.cm^2/eq)" +-headings NaCl + # S.cm2/eq +10 DATA 124.45, 123.68, 120.58, 118.47, 115.70, 111.01, 106.69, 105.21, 103.92, 102.74, 101.71, 99.89, 98.37, 95.77, 93.62, 91.73, 90.04, 88.51, 87.09, 85.76, 83.26, 80.95, 78.77, 76.7, 74.71, 70.02, 65.57, 61.33, 57.23, 53.28, 49.46, 46.86, +20 dim EC_meas(50) : restore 10 : for i = 1 to cell_no : READ EC_meas(i) : next i +30 Cl = tot("Cl") +32 plot_xy Cl, EC_meas(cell_no) , line_width = 0 +40 plot_xy Cl, SC / 1e3 / (Cl / soln_vol), symbol = None, color = Red +50 if cell_no = 1 then put(0, 1) : put(0, 2) : put(0, 11) : put(0, 12) : put(Cl, 3) +60 dev = (1 - SC / 1e3 / (Cl / soln_vol) / EC_meas(cell_no)) +70 put(abs(dev) + get(1), 1) : put(1 + get(2), 2) +80 if cell_no = 32 then print 'AARD for SC of NaCl ' + str_f$((get(1) / (get(2) )) * 1e2, 0, 2) + ' % for', get(2), 'samples, ' + str_e$(get(3), 0, 2) + ' - ' + str_e$(Cl, 0, 2) + ' mol/kgw' : put(get(1) + get(11), 11) : put(get(2) + get(12), 12) +END + +SOLUTION_SPREAD +# Chambers et al., 1956, JPC, Robinson & Stokes, Shedlovsky, 1932 +-units mol/kgw +Number K Cl pH +1 5.0148E-04 5.0148E-04 7 charge +2 1.0030E-03 1.0030E-03 7 charge +3 5.0147E-03 5.0147E-03 7 charge +4 1.0029E-02 1.0029E-02 7 charge +5 2.0058E-02 2.0058E-02 7 charge +6 5.0145E-02 5.0145E-02 7 charge +7 1.0058E-01 1.0058E-01 7 charge +8 1.2581E-01 1.2581E-01 7 charge +9 1.5107E-01 1.5107E-01 7 charge +10 1.7638E-01 1.7638E-01 7 charge +11 2.0172E-01 2.0172E-01 7 charge +12 2.5251E-01 2.5251E-01 7 charge +13 3.0345E-01 3.0345E-01 7 charge +14 4.0577E-01 4.0577E-01 7 charge +15 5.0869E-01 5.0869E-01 7 charge +16 6.1220E-01 6.1220E-01 7 charge +17 7.1640E-01 7.1640E-01 7 charge +18 8.2114E-01 8.2114E-01 7 charge +19 9.2659E-01 9.2659E-01 7 charge +20 1.0327E+00 1.0327E+00 7 charge +21 1.2470E+00 1.2470E+00 7 charge +22 1.4639E+00 1.4639E+00 7 charge +23 1.6838E+00 1.6838E+00 7 charge +24 1.9068E+00 1.9068E+00 7 charge +25 2.1327E+00 2.1327E+00 7 charge +26 2.7117E+00 2.7117E+00 7 charge +27 3.3126E+00 3.3126E+00 7 charge +28 3.9371E+00 3.9371E+00 7 charge +29 4.5877E+00 4.5877E+00 7 charge +USER_GRAPH +-headings KCl +# S.cm2/eq +10 DATA 147.81, 146.95, 143.55, 141.27, 138.34, 133.37, 128.96, 127.40, 126.11, 125.01, 124.08, 122.43, 121.09, 118.96, 117.27, 115.88, 114.69, 113.65, 112.72, 111.87, 110.30, 108.92, 107.64, 106.43, 105.23, 102.38, 99.46, 96.54, 93.46 +20 dim EC_meas(50) : restore 10 : for i = 1 to cell_no : READ EC_meas(i) : next i +30 Cl = tot("Cl") +32 plot_xy Cl, EC_meas(cell_no) , line_width = 0 +40 plot_xy Cl, SC / 1e3 / (Cl / soln_vol), symbol = None, color = Green +50 if cell_no = 1 then put(0, 1) : put(0, 2) : put(Cl, 3) +60 dev = (1 - SC / 1e3 / (Cl / soln_vol) / EC_meas(cell_no)) +70 put(abs(dev) + get(1), 1) : put(1 + get(2), 2) +80 if cell_no = 29 then print 'AARD for SC of KCl ' + str_f$((get(1) / (get(2) )) * 1e2, 0, 2) + ' % for', get(2), 'samples, ' + str_e$(get(3), 0, 2) + ' - ' + str_e$(Cl, 0, 2) + ' mol/kgw' : put(get(1) + get(11), 11) : put(get(2) + get(12), 12) +END + +SOLUTION_SPREAD +# Shedlovsky and Brown, 1934, Phang & Stokes (recalc'd to int. ohm) +-units mol/kgw +Number Mg Cl pH# S.cm2/eq +1 7.5473e-05 1.5095e-04 7 charge# 254.602 +2 1.7025e-04 3.4051e-04 7 charge# 252.546 +3 2.8003e-04 5.6006e-04 7 charge# 250.796 +4 5.3539e-04 1.0708e-03 7 charge# 247.856 +5 1.0205e-03 2.0410e-03 7 charge# 243.944 +6 1.4230e-03 2.8461e-03 7 charge# 241.298 +7 2.0951e-03 4.1902e-03 7 charge# 238.27 +8 2.6244e-03 5.2487e-03 7 charge# 235.984 +9 3.1646e-03 6.3291e-03 7 charge# 234.276 +10 4.2062e-03 8.4124e-03 7 charge# 231.176 +11 0.005015 0.010030 7 charge# 229.36 +12 0.010563 0.021126 7 charge# 219.61 +13 0.023643 0.047286 7 charge# 207.36 +14 0.023961 0.047922 7 charge# 207.19 +15 0.025384 0.050768 7 charge# 206.27 +16 0.04431 0.08862 7 charge# 196.71 +17 0.06917 0.13834 7 charge# 188.54 +18 0.07717 0.15434 7 charge# 186.55 +19 0.09069 0.18138 7 charge# 183.50 +20 0.09268 0.18536 7 charge# 182.99 +21 0.12599 0.25198 7 charge# 176.94 +22 0.18253 0.36506 7 charge# 169.03 +23 0.18335 0.3667 7 charge# 168.90 +24 0.22271 0.44542 7 charge# 164.50 +25 0.23418 0.46836 7 charge# 163.33 +26 0.3176 0.6352 7 charge# 155.71 +27 0.3943 0.7886 7 charge# 149.85 +28 0.3982 0.7964 7 charge# 149.59 +29 0.6556 1.3112 7 charge# 133.84 +30 0.9895 1.979 7 charge# 117.85 +31 1.5982 3.1964 7 charge# 94.79 +32 2.2912 4.5824 7 charge# 73.99 +33 2.96 5.92 7 charge# 57.70 +34 3.608 7.216 7 charge# 44.70 +35 4.216 8.432 7 charge# 34.61 +36 4.746 9.492 7 charge# 27.26 +37 5.243 10.486 7 charge# 21.43 +USER_GRAPH +-headings MgCl2 +10 DATA 127.301, 126.273, 125.398, 123.928, 121.972, 120.649, 119.135, 117.992, 117.138, 115.588, 114.68, 109.80, 103.68, 103.60, 103.14, 98.35, 94.27, 93.28, 91.75, 91.50, 88.47, 84.52, 84.45, 82.25, 81.67, 77.85, 74.93, 74.80, 66.92, 58.92, 47.39, 36.99, 28.85, 22.35, 17.30, 13.63, 10.72 + +20 dim EC_meas(50) : restore 10 : for i = 1 to cell_no : READ EC_meas(i) : next i +30 Cl = tot("Cl") +32 plot_xy Cl / 2, EC_meas(cell_no) , line_width = 0 +40 plot_xy Cl / 2, SC / 1e3 / (Cl / soln_vol), symbol = None, color = Blue +50 if cell_no = 1 then put(0, 1) : put(0, 2) : put(Cl, 3) +60 dev = (1 - SC / 1e3 / (Cl / soln_vol) / EC_meas(cell_no)) +70 put(abs(dev) + get(1), 1) : put(1 + get(2), 2) +80 if cell_no = 37 then print 'AARD for SC of MgCl2 ' + str_f$((get(1) / (get(2) )) * 1e2, 0, 2) + ' % for', get(2), 'samples, ' + str_e$(get(3) / 2, 0, 2) + ' - ' + str_e$(Cl / 2, 0, 2) + ' mol/kgw' : put(get(1) + get(11), 11) : put(get(2) + get(12), 12) +END + +SOLUTION_SPREAD +# Shedlovsky and Brown, 1934; McCleskey, 2011, JCED 56, 317; Isono, 1984, JCED 29, 45. +-units mol/kgw +Number Ca Cl pH 7 charge# S.cm2/equi +1 0.000076 0.000152 7 charge # 131.84 +2 2.507E-04 0.0005014 7 charge # 131.92 +3 5.015E-04 0.001003 7 charge # 130.30 +4 0.000755 0.00151 7 charge # 129.19 +5 1.003E-03 0.002006 7 charge # 128.20 +6 1.505E-03 0.00301 7 charge # 126.56 +7 2.508E-03 0.005016 7 charge # 124.21 +8 3.511E-03 0.007022 7 charge # 122.49 +9 4.031E-03 8.062E-03 7 charge # 121.66 +10 5.015E-03 0.01003 7 charge # 120.41 +11 0.00755 0.0151 7 charge # 119.05 +12 1.003E-02 0.02006 7 charge # 115.67 +13 1.440E-02 2.880E-02 7 charge # 112.96 +14 2.101E-02 4.202E-02 7 charge # 109.94 +15 2.509E-02 0.05018 7 charge # 108.48 +16 2.635E-02 5.270E-02 7 charge # 108.06 +17 3.215E-02 6.430E-02 7 charge # 106.37 +18 3.846E-02 7.692E-02 7 charge # 104.82 +19 3.991E-02 7.982E-02 7 charge # 104.48 +20 4.347E-02 8.6944E-02 7 charge # 103.74 +21 4.842E-02 9.684E-02 7 charge # 102.78 +22 4.875E-02 9.750E-02 7 charge # 102.70 +23 4.969E-02 9.938E-02 7 charge # 102.54 +24 0.05 0.1 7 charge # 102.80 +25 5.020E-02 0.1004 7 charge # 102.49 +26 5.450E-02 1.090E-01 7 charge # 101.72 +27 0.0755 0.151 7 charge # 99.51 +28 0.1 0.2 7 charge # 96.38 +# 29 0.3773 0.7546 7 charge # 87.51 +30 0.5 1 7 charge # 78.61 +31 1 2 7 charge # 66.88 +32 2 4 7 charge # 50.23 +33 3 6 7 charge # 37.05 +34 4 8 7 charge # 26.54 +35 6 12 7 charge # 12.54 +USER_GRAPH +-headings CaCl2 +10 DATA 131.84, 131.92, 130.30, 129.19, 128.20, 126.56, 124.21, 122.49, 121.66, 120.41, 119.05, 115.67, 112.96, 109.94, 108.48, 108.06, 106.37, 104.82, 104.48, 103.74, 102.78, 102.70, 102.54, 102.80, 102.49, 101.72, 99.51, 96.38, 87.51, 78.61, 66.88, 50.23, 37.05, 26.54, 12.54, +20 dim EC_meas(50) : restore 10 : for i = 1 to cell_no : READ EC_meas(i) : next i +30 Cl = tot("Cl") +32 plot_xy Cl / 2, EC_meas(cell_no) , line_width = 0 +40 plot_xy Cl / 2, SC / 1e3 / (Cl / soln_vol), symbol = None, color = Orange +50 if cell_no = 1 then put(0, 1) : put(0, 2) : put(Cl, 3) +60 dev = (1 - SC / 1e3 / (Cl / soln_vol) / EC_meas(cell_no)) +70 put(abs(dev) + get(1), 1) : put(1 + get(2), 2) +80 if cell_no = 35 then print 'AARD for SC of CaCl2 ' + str_f$((get(1) / (get(2) )) * 1e2, 0, 2) + ' % for', get(2), 'samples, ' + str_e$(get(3) / 2, 0, 2) + ' - ' + str_e$(Cl / 2, 0, 2) + ' mol/kgw' : put(get(1) + get(11), 11) : put(get(2) + get(12), 12) +90 if cell_no = 35 then print 'AARD for SC of Na, K, Mg, Ca Cl ' + str_f$((get(11) / (get(12) )) * 1e2, 0, 2) + ' % for', get(12), 'samples. '# + str_e$(get(3) / 2, 0, 2) + ' - ' + str_e$(Cl / 2, 0, 2) + ' mol/kgw' +END + +SOLUTION_SPREAD +# HB data +-units mol/kgw +-temp 20 +number Na C(4) pH # SC_20/mS.cm^2/eq +1 6.019E-02 6.019E-02 7 charge # 70.00 +2 1.206E-01 1.206E-01 7 charge # 68.33 +3 1.811E-01 1.811E-01 7 charge # 65.00 +4 2.428E-01 2.428E-01 7 charge # 62.24 +5 3.048E-01 3.048E-01 7 charge # 59.60 +6 3.679E-01 3.679E-01 7 charge # 57.14 +7 4.313E-01 4.313E-01 7 charge # 55.16 +8 4.959E-01 4.959E-01 7 charge # 53.37 +9 5.607E-01 5.607E-01 7 charge # 51.99 +10 6.258E-01 6.258E-01 7 charge # 51.06 +11 6.922E-01 6.922E-01 7 charge # 50.37 +12 7.588E-01 7.588E-01 7 charge # 50.20 +USER_GRAPH 1; -active false +USER_GRAPH 2 +-axis_scale x_axis 3e-2 4 au au log +-initial_solutions true +-axis_titles "mol/kgw" "Equivalent Conductance / (mS.cm^2/eq)" +-headings NaHCO3(HB,20C) +10 DATA 70.00, 68.33, 65.00, 62.24, 59.60, 57.14, 55.16, 53.37, 51.99, 51.06, 50.37, 50.20, +20 dim EC_meas(50) : restore 10 : for i = 1 to cell_no : READ EC_meas(i) : next i +30 CO3 = tot("C") : kgw_v = tot("water") / soln_vol +32 plot_xy CO3, EC_meas(cell_no) , line_width = 0 +40 plot_xy CO3, SC / 1e3 / (CO3 * 1 * kgw_v), symbol = None, color = Red +50 if cell_no = 1 then put(0, 1) : put(0, 2) : put(0, 11) : put(0, 12) : put(CO3, 3) +60 dev = (1 - SC / 1e3 / (CO3 * 1 * kgw_v) / EC_meas(cell_no)) +70 put(abs(dev) + get(1), 1) : put(1 + get(2), 2) +80 if cell_no = 12 then print 'AARD for SC of NaHCO3 ' + str_f$((get(1) / (get(2) )) * 1e2, 0, 2) + ' % for', get(2), 'samples, ' + str_e$(get(3), 0, 2) + ' - ' + str_e$(CO3, 0, 2) + ' mol/kgw' : put(get(1) + get(11), 11) : put(get(2) + get(12), 12) +END + +SOLUTION_SPREAD +# HB data +-units mol/kgw +-temp 20 +number Na C(4) pH # SC_20/mS.cm^2/eq +1 9.42E-02 4.71E-02 7 charge 74.47 +2 1.90E-01 9.51E-02 7 charge 68.95 +3 2.86E-01 1.43E-01 7 charge 64.34 +4 3.85E-01 1.92E-01 7 charge 60.68 +5 4.85E-01 2.42E-01 7 charge 57.44 +6 5.83E-01 2.91E-01 7 charge 54.98 +7 6.85E-01 3.43E-01 7 charge 52.63 +8 7.86E-01 3.93E-01 7 charge 50.77 +9 8.90E-01 4.45E-01 7 charge 48.99 +10 9.93E-01 4.96E-01 7 charge 47.47 +11 1.10E+00 5.50E-01 7 charge 45.99 +12 1.20E+00 6.02E-01 7 charge 44.67 +13 1.31E+00 6.56E-01 7 charge 43.35 +14 1.42E+00 7.10E-01 7 charge 42.22 +15 1.53E+00 7.66E-01 7 charge 40.94 +16 1.64E+00 8.20E-01 7 charge 39.89 +17 1.75E+00 8.77E-01 7 charge 38.76 +18 1.87E+00 9.33E-01 7 charge 37.76 +19 1.98E+00 9.91E-01 7 charge 36.69 +20 2.10E+00 1.05E+00 7 charge 35.77 +21 2.33E+00 1.17E+00 7 charge 33.87 +22 2.57E+00 1.29E+00 7 charge 32.09 +23 2.82E+00 1.41E+00 7 charge 30.39 +24 3.08E+00 1.54E+00 7 charge 28.70 +25 3.34E+00 1.67E+00 7 charge 27.05 + +USER_GRAPH 2 +-headings Na2CO3 +10 DATA 74.47, 68.95, 64.34, 60.68, 57.44, 54.98, 52.63, 50.77, 48.99, 47.47, 45.99, 44.67, 43.35, 42.22, 40.94, 39.89, 38.76, 37.76, 36.69, 35.77, 33.87, 32.09, 30.39, 28.70, 27.05 +20 dim EC_meas(50) : restore 10 : for i = 1 to cell_no : READ EC_meas(i) : next i +30 CO3 = tot("C") : kgw_v = tot("water") / soln_vol +32 plot_xy CO3, EC_meas(cell_no) , line_width = 0 +40 plot_xy CO3, SC / 1e3 / (CO3 * 2 * kgw_v), symbol = None, color = Green +50 if cell_no = 1 then put(0, 1) : put(0, 2) : put(0, 21) : put(0, 22) : put(CO3, 3) +60 dev = (1 - SC / 1e3 / (CO3 * 2 * kgw_v) / EC_meas(cell_no)) +70 put(abs(dev) + get(1), 1) : put(1 + get(2), 2) +80 if cell_no = 12 then print 'AARD for SC of Na2CO3 ' + str_f$((get(1) / (get(2) )) * 1e2, 0, 2) + ' % for', get(2), 'samples, ' + str_e$(get(3), 0, 2) + ' - ' + str_e$(CO3, 0, 2) + ' mol/kgw' : put(get(1) + get(21), 21) : put(get(2) + get(22), 22) +END + +SOLUTION_SPREAD +# HB data +-units mol/kgw +-temp 20 +number K C(4) pH +1 5.018E-02 5.018E-02 7 charge +2 1.005E-01 1.005E-01 7 charge +3 2.038E-01 2.038E-01 7 charge +4 3.088E-01 3.088E-01 7 charge +5 4.157E-01 4.157E-01 7 charge +6 5.254E-01 5.254E-01 7 charge +7 6.372E-01 6.372E-01 7 charge +8 7.510E-01 7.510E-01 7 charge +9 8.680E-01 8.680E-01 7 charge +10 9.870E-01 9.870E-01 7 charge +11 1.110E+00 1.110E+00 7 charge +12 1.362E+00 1.362E+00 7 charge +13 1.626E+00 1.626E+00 7 charge +14 1.905E+00 1.905E+00 7 charge +15 2.198E+00 2.198E+00 7 charge +16 2.509E+00 2.509E+00 7 charge +17 2.838E+00 2.838E+00 7 charge +18 3.187E+00 3.187E+00 7 charge + +USER_GRAPH 2 + -headings KHCO3 +10 DATA 92.00, 89.00, 84.16, 80.66, 77.51, 75.34, 73.63, 72.19, 70.71, 69.30, 68.05, 65.35, 62.76, 60.45, 58.50, 56.34, 54.09, 51.77, +20 dim EC_meas(50) : restore 10 : for i = 1 to cell_no : READ EC_meas(i) : next i +30 CO3 = tot("C(4)") : kgw_v = tot("water") / soln_vol +32 plot_xy CO3, EC_meas(cell_no) , line_width = 0 +40 plot_xy CO3, SC / 1e3 / (CO3 * kgw_v), symbol = None, color = Blue +50 if cell_no = 1 then put(0, 1) : put(0, 2) : put(CO3, 3) +60 dev = (1 - SC / 1e3 / (CO3 * kgw_v) / EC_meas(cell_no)) +70 put(abs(dev) + get(1), 1) : put(1 + get(2), 2) +80 if cell_no = 18 then print 'AARD for SC of KHCO3 ' + str_f$((get(1) / (get(2) )) * 1e2, 0, 2) + ' % for', get(2), 'samples, ' + str_e$(get(3), 0, 2) + ' - ' + str_e$(CO3, 0, 2) + ' mol/kgw' : put(get(1) + get(11), 11) : put(get(2) + get(12), 12) +90 if cell_no = 18 then print 'AARD for SC of Na, K HCO3 ' + str_f$((get(11) / (get(12) )) * 1e2, 0, 2) + ' % for', get(12), 'samples '# + str_e$(get(3), 0, 2) + ' - ' + str_e$(CO3, 0, 2) + ' mol/kgw' +END + +SOLUTION_SPREAD +# HB data +-units mol/kgw +-temp 20 +number K C(4) pH +1 7.22E-02 3.61E-02 7 charge +2 1.46E-01 7.32E-02 7 charge +3 2.95E-01 1.48E-01 7 charge +4 4.49E-01 2.24E-01 7 charge +5 6.02E-01 3.01E-01 7 charge +6 7.63E-01 3.81E-01 7 charge +7 9.24E-01 4.62E-01 7 charge +8 1.09E+00 5.45E-01 7 charge +9 1.26E+00 6.30E-01 7 charge +10 1.43E+00 7.17E-01 7 charge +11 1.61E+00 8.05E-01 7 charge +12 1.98E+00 9.88E-01 7 charge +13 2.36E+00 1.18E+00 7 charge +14 2.77E+00 1.38E+00 7 charge +15 3.20E+00 1.60E+00 7 charge +16 3.65E+00 1.82E+00 7 charge +17 4.63E+00 2.32E+00 7 charge + +USER_GRAPH 2 + -headings K2CO3 +10 DATA 97.22, 93.15, 86.39, 82.29, 79.26, 76.72, 74.95, 73.23, 71.69, 70.17, 69.07, 65.94, 62.94, 60.15, 57.45, 54.59, 49.30, +20 dim EC_meas(50) : restore 10 : for i = 1 to cell_no : READ EC_meas(i) : next i +30 CO3 = tot("C(4)") : kgw_v = tot("water") / soln_vol +32 plot_xy CO3, EC_meas(cell_no) , line_width = 0 +40 plot_xy CO3, SC / 1e3 / (CO3 * 2 * kgw_v), symbol = None, color = Orange +50 if cell_no = 1 then put(0, 1) : put(0, 2) : put(CO3, 3) +60 dev = (1 - SC / 1e3 / (CO3 * 2 * kgw_v) / EC_meas(cell_no)) +70 put(abs(dev) + get(1), 1) : put(1 + get(2), 2) +80 if cell_no = 17 then print 'AARD for SC of K2CO3 ' + str_f$((get(1) / (get(2) )) * 1e2, 0, 2) + ' % for', get(2), 'samples, ' + str_e$(get(3), 0, 2) + ' - ' + str_e$(CO3, 0, 2) + ' mol/kgw' : put(get(1) + get(21), 21) : put(get(2) + get(22), 22) +90 if cell_no = 17 then print 'AARD for SC of Na, K CO3 ' + str_f$((get(21) / (get(22) )) * 1e2, 0, 2) + ' % for', get(22), 'samples. '# + str_e$(get(3), 0, 2) + ' - ' + str_e$(CO3, 0, 2) + ' mol/kgw' +END + +SOLUTION_SPREAD +# McCleskey 2011, JCED 56, 317; Buchner et al., 1999, JPC B 103, 1185 +-units mol/kgw +number Na S(6) pH# mS/cm +1 2.000E-04 1.000E-04 7 charge 0.02576 +2 2.000E-03 1.000E-03 7 charge 0.2415 +3 2.000E-02 1.000E-02 7 charge 2.128 +4 5.016E-02 2.508E-02 7 charge 4.78 +5 1.006E-01 5.028E-02 7 charge 8.86 +6 2.002E-01 1.001E-01 7 charge 16.39 +7 2.027E-01 1.014E-01 7 charge 16.2 +8 3.020E-01 1.510E-01 7 charge 22.56 +9 3.978E-01 1.989E-01 7 charge 28.82 +10 4.064E-01 2.032E-01 7 charge 28.9 +11 5.043E-01 2.522E-01 7 charge 34.24 +12 6.108E-01 3.054E-01 7 charge 40.1 +13 8.143E-01 4.072E-01 7 charge 49.6 +14 8.164E-01 4.082E-01 7 charge 50 +15 9.998E-01 4.999E-01 7 charge 54.7 +16 1.020E+00 5.102E-01 7 charge 58.7 +17 1.023E+00 5.115E-01 7 charge 59 +18 1.228E+00 6.139E-01 7 charge 66.8 +19 1.231E+00 6.154E-01 7 charge 66.9 +20 1.436E+00 7.181E-01 7 charge 74.5 +21 1.638E+00 8.190E-01 7 charge 81.2 +22 1.646E+00 8.230E-01 7 charge 81.4 +23 1.857E+00 9.286E-01 7 charge 87.2 +24 2.058E+00 1.029E+00 7 charge 93.1 +25 2.067E+00 1.034E+00 7 charge 93.4 +26 2.269E+00 1.135E+00 7 charge 98.2 +27 2.484E+00 1.242E+00 7 charge 102.9 +28 2.918E+00 1.459E+00 7 charge 110.3 +29 3.364E+00 1.682E+00 7 charge 115.8 +USER_GRAPH 2; -active false +USER_GRAPH 3 +-axis_scale x_axis 1e-3 4 au au log +-initial_solutions true +-axis_titles "mol/kgw" "Equivalent Conductance / (mS.cm^2/eq)" + -headings Na2SO4 +10 DATA 0.02576, 0.2415, 2.128, 4.78, 8.86, 16.39, 16.2, 22.56, 28.82, 28.9, 34.24, 40.1, 49.6, 50, 54.7, 58.7, 59, 66.8, 66.9, 74.5, 81.2, 81.4, 87.2, 93.1, 93.4, 98.2, 102.9, 110.3, 115.8, +20 dim EC_meas(50) : restore 10 : for i = 1 to cell_no : READ EC_meas(i) : next i +30 SO4 = tot("S(6)") +32 plot_xy SO4, EC_meas(cell_no) / (SO4 * 2 / soln_vol), line_width = 0 +40 plot_xy SO4, SC / 1e3 / (SO4 * 2 / soln_vol), symbol = None, color = Red +50 if cell_no = 1 then put(0, 1) : put(0, 2) : put(0, 11) : put(0, 12) : put(SO4, 3) +60 dev = SC / 1e3 / EC_meas(cell_no) -1 +70 put(abs(dev) + get(1), 1) : put(1 + get(2), 2) +80 if cell_no = 29 then print 'AARD for SC of Na2SO4 ' + str_f$((get(1) / (get(2) )) * 1e2, 0, 2) + ' % for', get(2), 'samples, ' + str_e$(get(3), 0, 2) + ' - ' + str_e$(SO4, 0, 2) + ' mol/kgw' : put(get(1) + get(11), 11) : put(get(2) + get(12), 12) +END + +SOLUTION_SPREAD +# HB data +-temp 20 +-units mol/kgw +number K S(6) pH# S.cm^2/eq +# 1 5.816E-02 2.908E-02 7 charge 100.00 +2 1.164E-01 5.822E-02 7 charge 96.55 +3 1.748E-01 8.742E-02 7 charge 93.10 +4 2.334E-01 1.167E-01 7 charge 90.52 +5 2.941E-01 1.470E-01 7 charge 87.67 +6 3.549E-01 1.775E-01 7 charge 85.80 +7 4.159E-01 2.079E-01 7 charge 84.22 +8 4.790E-01 2.395E-01 7 charge 82.70 +9 5.403E-01 2.702E-01 7 charge 81.84 +10 6.039E-01 3.019E-01 7 charge 80.54 +11 6.676E-01 3.338E-01 7 charge 79.48 +12 7.334E-01 3.667E-01 7 charge 78.39 +13 7.975E-01 3.987E-01 7 charge 77.55 +14 8.638E-01 4.319E-01 7 charge 76.53 +15 9.304E-01 4.652E-01 7 charge 75.66 +16 9.971E-01 4.985E-01 7 charge 74.90 +17 1.066E+00 5.330E-01 7 charge 73.90 +18 1.135E+00 5.677E-01 7 charge 73.01 +19 1.205E+00 6.024E-01 7 charge 72.23 +20 1.275E+00 6.373E-01 7 charge 71.45 +USER_GRAPH 3 +-initial_solutions true +-headings K2SO4(HB,20C) +10 DATA 100.00, 96.55, 93.10, 90.52, 87.67, 85.80, 84.22, 82.70, 81.84, 80.54, 79.48, 78.39, 77.55, 76.53, 75.66, 74.90, 73.90, 73.01, 72.23, 71.45 +20 dim EC_meas(50) : restore 10 : for i = 1 to cell_no : READ EC_meas(i) : next i +30 SO4 = tot("S(6)") : put(SO4, 3) +32 plot_xy SO4, EC_meas(cell_no) , line_width = 0 +40 plot_xy SO4, SC / 1e3 / (SO4 * 2 / soln_vol), symbol = None, color = Green +50 if cell_no = 1 then put(0, 1) : put(0, 2) : put(SO4, 3) +60 dev = (1 - SC / 1e3 / (SO4 * 2 / soln_vol) / EC_meas(cell_no)) +70 put(abs(dev) + get(1), 1) : put(1 + get(2), 2) +80 if cell_no = 20 then print 'AARD for SC of K2SO4 ' + str_f$((get(1) / (get(2) )) * 1e2, 0, 2) + ' % for', get(2), 'samples, ' + str_e$(get(3), 0, 2) + ' - ' + str_e$(SO4, 0, 2) + ' mol/kgw' : put(get(1) + get(11), 11) : put(get(2) + get(12), 12) +END + +SOLUTION 1; pH 7 charge +REACTION 1 +# Tomsic et al. +MgSO4 1 +2.619e-04, 5.187e-04, 7.693e-04, 1.029e-03, 1.293e-03, 1.567e-03, 1.881e-03, 2.176e-03, 2.479e-03, 3.138e-03, 7.112e-03, 2.545e-02, 5.378e-02, 9.358e-02, 1.885e-01, 3.837e-01, 6.043e-01, 9.130e-01, 1.242e+00, 1.781e+00, 2.299e+00, +USER_GRAPH 3 +-initial_solutions false +-headings MgSO4 + # -axis_scale x_axis 0 2 +10 DATA 121.35, 116.05, 112.41, 109.23, 106.58, 104.23, 101.93, 100.03, 98.280, 95.009, 83.579, 65.515, 56.474, 50.379, 43.937, 36.350, 31.242, 26.196, 22.051, 16.677, 12.580 +20 dim EC_meas(50) : restore 10 : for i = 1 to step_no : READ EC_meas(i) : next i +30 SO4 = tot("S(6)") +32 plot_xy SO4, EC_meas(step_no), line_width = 0 +40 plot_xy SO4, SC / 1e3 / (SO4 * 2 * tot("water") / soln_vol), symbol = None, color = Blue +50 if step_no = 1 then put(0, 1) : put(0, 2) : put(SO4, 3) +60 dev = (1 - SC / 1e3 / (SO4 * 2 / soln_vol) / EC_meas(step_no)) +70 put(abs(dev) + get(1), 1) : put(1 + get(2), 2) +80 if step_no = 21 then print 'AARD for SC of MgSO4 ' + str_f$((get(1) / (get(2) )) * 1e2, 0, 2) + ' % for', get(2), 'samples, ' + str_e$(get(3), 0, 2) + ' - ' + str_e$(SO4, 0, 2) + ' mol/kgw' : put(get(1) + get(11), 11) : put(get(2) + get(12), 12) +90 if step_no = 21 then print 'AARD for SC of Na, K, Mg SO4 ' + str_f$((get(11) / (get(12) )) * 1e2, 0, 2) + ' % for', get(12), 'samples. '# + str_e$(get(3), 0, 2) + ' - ' + str_e$(SO4, 0, 2) + ' mol/kgw' +END + +USE solution 1 +REACTION_TEMPERATURE 1; 20 +REACTION 1 +MgSO4 1e-0 +4.207E-02, 8.412E-02, 1.692E-01, 2.564E-01, 3.456E-01, 4.369E-01, 5.294E-01, 6.251E-01, 7.219E-01, 8.211E-01, 9.225E-01, 1.132E+00, 1.351E+00, 1.581E+00, 1.823E+00, 2.077E+00, 2.347E+00, 2.630E+00, 2.930E+00 # HB +USER_GRAPH 3 +-headings MgSO4(HB,20C) +# USER_PUNCH + # -headings MgSO4 +10 DATA 4100, 7600, 13300, 18400, 23100, 27400, 31100, 34400, 37300, 40000, 42700, 48400, 53300, 55200, 53700, 51100, 48800, 45900, 42300 # HB, 19 samples +20 dim HB(50) : for i = 1 to step_no : READ HB(i) : next i +30 SO4 = tot("S(6)") +40 plot_xy SO4, HB(step_no) / 1e3 / (2 * SO4 * tot("water") / soln_vol), line_width = 0, color = Orange +50 plot_xy SO4, SC / 1e3 / (2 * SO4 * tot("water") / soln_vol), , color = Orange , symbol_size = 0 +290 dev = 1 - HB(step_no) / (SC) +292 if step_no = 1 then put(0, 1) : put(0, 2) : put(SO4, 3) +320 if step_no < 20 then put(abs(dev) + get(1), 1) : put(1 + get(2), 2) +330 if step_no = 19 then print 'AARD for SC of MgSO4 ' + str_f$((get(1) / (get(2) )) * 1e2, 0, 2) + ' % for', get(2), 'samples, ' + str_e$(get(3), 0, 2) + ' - ' + str_e$(SO4, 0, 2) + ' mol/kgw' : put(get(1) + get(11), 11) : put(get(2) + get(12), 12) +# 340 if step_no = 19 then print 'AARD for SC of Na, K, Mg SO4 ' + str_f$((get(11) / (get(12) )) * 1e2, 0, 2) + ' % for', get(12), 'samples. '# + str_e$(get(3), 0, 2) + ' - ' + str_e$(SO4, 0, 2) + ' mol/kgw' +# obs = 19 +END diff --git a/mytest/Equiv_Conduct.out b/mytest/Equiv_Conduct.out new file mode 100644 index 000000000..f32567751 --- /dev/null +++ b/mytest/Equiv_Conduct.out @@ -0,0 +1,7089 @@ + Input file: Equiv_Conduct + Output file: Equiv_Conduct.out +Database file: ../database/pitzer.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + PITZER + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + database ../database/pitzer.dat + SELECTED_OUTPUT 101 + file Equiv_Conduct_101.sel + USER_PUNCH 101 + headings Mu SC + start + 10 PUNCH STR_F$(MU, 20, 12) + 20 PUNCH STR_F$(SC, 20, 10) + end + SOLUTION_SPREAD + units mol/kgw + number Cl K density pH + 1 1.0058e-01 1.0058e-01 1.0017 7 charge + 2 1.2581e-01 1.2581e-01 1.0029 7 charge + 3 1.5107e-01 1.5107e-01 1.0041 7 charge + 4 1.7638e-01 1.7638e-01 1.0052 7 charge + 5 2.0172e-01 2.0172e-01 1.0064 7 charge + 6 2.5251e-01 2.5251e-01 1.0087 7 charge + 7 3.0345e-01 3.0345e-01 1.0110 7 charge + 8 4.0577e-01 4.0577e-01 1.0156 7 charge + 9 5.0869e-01 5.0869e-01 1.0202 7 charge + 10 6.1220e-01 6.1220e-01 1.0248 7 charge + 11 7.1640e-01 7.1640e-01 1.0293 7 charge + 12 8.2114e-01 8.2114e-01 1.0339 7 charge + 13 9.2659e-01 9.2659e-01 1.0384 7 charge + 14 1.0327e+00 1.0327e+00 1.0429 7 charge + 15 1.2470e+00 1.2470e+00 1.0518 7 charge + 16 1.4639e+00 1.4639e+00 1.0607 7 charge + 17 1.6838e+00 1.6838e+00 1.0695 7 charge + 18 1.9068e+00 1.9068e+00 1.0782 7 charge + 19 2.1327e+00 2.1327e+00 1.0869 7 charge + 20 2.7117e+00 2.7117e+00 1.1083 7 charge + 21 3.3126e+00 3.3126e+00 1.1293 7 charge + 22 3.9371e+00 3.9371e+00 1.1499 7 charge + 23 4.5877e+00 4.5877e+00 1.1701 7 charge + USER_GRAPH + -initial_solutions true + -axis_titles "mol/kgw" "Equivalent Conductance / (mS/cm)" + -headings KCl + 10 DATA 128.22, 126.58, 125.22, 124.03, 123.02, 121.21, 119.71, 117.27, 115.27, 113.57, 112.06, 110.72, 109.49, 108.33, 106.14, 104.17, 102.28, 100.47, 98.68, 94.39, 90.07, 85.82, 81.49 + 20 dim EC_meas(50) : for i = 1 to cell_no : READ EC_meas(i) : next i + 30 plot_xy tot("Cl"), EC_meas(cell_no) , line_width = 0 + 40 plot_xy tot("Cl"), SC / tot("Cl") / 1e3, symbol = None, color = Red + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.006e-01 1.006e-01 + K 1.006e-01 1.006e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.994 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 12912 + Density (g/cm³) = 1.00175 + Volume (L) = 1.00574 + Viscosity (mPa s) = 0.89023 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.006e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 8.933e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.376e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 + Gamma iterations = 3 + Osmotic coefficient = 0.92647 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.272e-07 9.958e-08 -6.896 -7.002 -0.106 -3.73 + H+ 1.272e-07 1.013e-07 -6.896 -6.994 -0.099 0.00 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +Cl 1.006e-01 + Cl- 1.006e-01 7.719e-02 -0.997 -1.112 -0.115 18.34 +K 1.006e-01 + K+ 1.006e-01 7.719e-02 -0.997 -1.112 -0.115 9.24 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -3.13 -2.22 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.258e-01 1.258e-01 + K 1.258e-01 1.258e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.994 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 15949 + Density (g/cm³) = 1.00292 + Volume (L) = 1.00644 + Viscosity (mPa s) = 0.89011 + Activity of water = 0.996 + Ionic strength (mol/kgw) = 1.258e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.317e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.388e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (8 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92206 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.290e-07 9.931e-08 -6.889 -7.003 -0.114 -3.67 + H+ 1.290e-07 1.015e-07 -6.889 -6.994 -0.104 0.00 + H2O 5.551e+01 9.958e-01 1.744 -0.002 0.000 18.07 +Cl 1.258e-01 + Cl- 1.258e-01 9.451e-02 -0.900 -1.025 -0.124 18.37 +K 1.258e-01 + K+ 1.258e-01 9.451e-02 -0.900 -1.025 -0.124 9.27 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -2.95 -2.05 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 3. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.511e-01 1.511e-01 + K 1.511e-01 1.511e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.993 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 18946 + Density (g/cm³) = 1.00408 + Volume (L) = 1.00715 + Viscosity (mPa s) = 0.88999 + Activity of water = 0.995 + Ionic strength (mol/kgw) = 1.511e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.033e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.326e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (13 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.91854 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.305e-07 9.905e-08 -6.884 -7.004 -0.120 -3.61 + H+ 1.305e-07 1.017e-07 -6.884 -6.993 -0.108 0.00 + H2O 5.551e+01 9.950e-01 1.744 -0.002 0.000 18.07 +Cl 1.511e-01 + Cl- 1.511e-01 1.115e-01 -0.821 -0.953 -0.132 18.40 +K 1.511e-01 + K+ 1.511e-01 1.115e-01 -0.821 -0.953 -0.132 9.30 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -2.81 -1.91 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 4. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.764e-01 1.764e-01 + K 1.764e-01 1.764e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.992 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 21911 + Density (g/cm³) = 1.00525 + Volume (L) = 1.00786 + Viscosity (mPa s) = 0.88986 + Activity of water = 0.994 + Ionic strength (mol/kgw) = 1.764e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.530e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 6.768e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (18 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.91565 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.317e-07 9.878e-08 -6.880 -7.005 -0.125 -3.55 + H+ 1.317e-07 1.019e-07 -6.880 -6.992 -0.112 0.00 + H2O 5.551e+01 9.942e-01 1.744 -0.003 0.000 18.07 +Cl 1.764e-01 + Cl- 1.764e-01 1.281e-01 -0.754 -0.892 -0.139 18.43 +K 1.764e-01 + K+ 1.764e-01 1.281e-01 -0.754 -0.892 -0.139 9.32 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Sylvite -2.69 -1.78 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 5. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.017e-01 2.017e-01 + K 2.017e-01 2.017e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.991 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 24849 + Density (g/cm³) = 1.00641 + Volume (L) = 1.00857 + Viscosity (mPa s) = 0.88973 + Activity of water = 0.993 + Ionic strength (mol/kgw) = 2.017e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.339e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.351e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (23 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.91323 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.327e-07 9.852e-08 -6.877 -7.006 -0.129 -3.49 + H+ 1.327e-07 1.021e-07 -6.877 -6.991 -0.114 0.00 + H2O 5.551e+01 9.934e-01 1.744 -0.003 0.000 18.07 +Cl 2.017e-01 + Cl- 2.017e-01 1.445e-01 -0.695 -0.840 -0.145 18.46 +K 2.017e-01 + K+ 2.017e-01 1.445e-01 -0.695 -0.840 -0.145 9.34 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Sylvite -2.58 -1.68 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 6. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.525e-01 2.525e-01 + K 2.525e-01 2.525e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 30653 + Density (g/cm³) = 1.00873 + Volume (L) = 1.01001 + Viscosity (mPa s) = 0.88948 + Activity of water = 0.992 + Ionic strength (mol/kgw) = 2.525e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.555e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.577e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (28 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.90942 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.341e-07 9.798e-08 -6.872 -7.009 -0.136 -3.39 + H+ 1.341e-07 1.024e-07 -6.872 -6.989 -0.117 0.00 + H2O 5.551e+01 9.918e-01 1.744 -0.004 0.000 18.07 +Cl 2.525e-01 + Cl- 2.525e-01 1.766e-01 -0.598 -0.753 -0.155 18.51 +K 2.525e-01 + K+ 2.525e-01 1.766e-01 -0.598 -0.753 -0.155 9.39 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Sylvite -2.41 -1.51 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 7. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.035e-01 3.035e-01 + K 3.035e-01 3.035e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 36381 + Density (g/cm³) = 1.01104 + Volume (L) = 1.01146 + Viscosity (mPa s) = 0.88923 + Activity of water = 0.990 + Ionic strength (mol/kgw) = 3.035e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.885e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 7.287e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (33 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.90656 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.351e-07 9.745e-08 -6.869 -7.011 -0.142 -3.29 + H+ 1.351e-07 1.028e-07 -6.869 -6.988 -0.119 0.00 + H2O 5.551e+01 9.901e-01 1.744 -0.004 0.000 18.07 +Cl 3.035e-01 + Cl- 3.035e-01 2.081e-01 -0.518 -0.682 -0.164 18.55 +K 3.035e-01 + K+ 3.035e-01 2.081e-01 -0.518 -0.682 -0.164 9.43 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Sylvite -2.26 -1.36 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 8. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.058e-01 4.058e-01 + K 4.058e-01 4.058e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.984 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 47654 + Density (g/cm³) = 1.01565 + Volume (L) = 1.01438 + Viscosity (mPa s) = 0.88879 + Activity of water = 0.987 + Ionic strength (mol/kgw) = 4.058e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.360e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.078e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (38 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.90266 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.362e-07 9.638e-08 -6.866 -7.016 -0.150 -3.09 + H+ 1.362e-07 1.036e-07 -6.866 -6.984 -0.119 0.00 + H2O 5.551e+01 9.869e-01 1.744 -0.006 0.000 18.07 +Cl 4.058e-01 + Cl- 4.058e-01 2.696e-01 -0.392 -0.569 -0.178 18.63 +K 4.058e-01 + K+ 4.058e-01 2.696e-01 -0.392 -0.569 -0.178 9.50 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Sylvite -2.04 -1.14 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 9. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.087e-01 5.087e-01 + K 5.087e-01 5.087e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.981 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 58733 + Density (g/cm³) = 1.02023 + Volume (L) = 1.01734 + Viscosity (mPa s) = 0.88842 + Activity of water = 0.984 + Ionic strength (mol/kgw) = 5.087e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.071e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = 4.518e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (43 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.90030 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.364e-07 9.531e-08 -6.865 -7.021 -0.156 -2.91 + H+ 1.364e-07 1.045e-07 -6.865 -6.981 -0.116 0.00 + H2O 5.551e+01 9.836e-01 1.744 -0.007 0.000 18.07 +Cl 5.087e-01 + Cl- 5.087e-01 3.297e-01 -0.294 -0.482 -0.188 18.70 +K 5.087e-01 + K+ 5.087e-01 3.297e-01 -0.294 -0.482 -0.188 9.56 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Sylvite -1.87 -0.96 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 10. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 6.122e-01 6.122e-01 + K 6.122e-01 6.122e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.978 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 69653 + Density (g/cm³) = 1.02479 + Volume (L) = 1.02034 + Viscosity (mPa s) = 0.88815 + Activity of water = 0.980 + Ionic strength (mol/kgw) = 6.122e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.045e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = 8.407e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (48 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.89892 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.361e-07 9.424e-08 -6.866 -7.026 -0.159 -2.73 + H+ 1.361e-07 1.053e-07 -6.866 -6.978 -0.111 0.00 + H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.07 +Cl 6.122e-01 + Cl- 6.122e-01 3.890e-01 -0.213 -0.410 -0.197 18.76 +K 6.122e-01 + K+ 6.122e-01 3.890e-01 -0.213 -0.410 -0.197 9.63 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Sylvite -1.72 -0.82 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 11. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 7.164e-01 7.164e-01 + K 7.164e-01 7.164e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.974 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 80442 + Density (g/cm³) = 1.02934 + Volume (L) = 1.02338 + Viscosity (mPa s) = 0.88798 + Activity of water = 0.977 + Ionic strength (mol/kgw) = 7.164e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.151e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.413e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (53 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.89824 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.353e-07 9.319e-08 -6.869 -7.031 -0.162 -2.56 + H+ 1.353e-07 1.061e-07 -6.869 -6.974 -0.106 0.00 + H2O 5.551e+01 9.771e-01 1.744 -0.010 0.000 18.07 +Cl 7.164e-01 + Cl- 7.164e-01 4.477e-01 -0.145 -0.349 -0.204 18.81 +K 7.164e-01 + K+ 7.164e-01 4.477e-01 -0.145 -0.349 -0.204 9.69 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Sylvite -1.60 -0.70 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 12. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.211e-01 8.211e-01 + K 8.211e-01 8.211e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.971 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 91099 + Density (g/cm³) = 1.03386 + Volume (L) = 1.02646 + Viscosity (mPa s) = 0.88791 + Activity of water = 0.974 + Ionic strength (mol/kgw) = 8.211e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.314e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.571e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (59 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.89808 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.343e-07 1.070e-07 -6.872 -6.971 -0.099 0.00 + OH- 1.343e-07 9.214e-08 -6.872 -7.036 -0.164 -2.39 + H2O 5.551e+01 9.738e-01 1.744 -0.012 0.000 18.07 +Cl 8.211e-01 + Cl- 8.211e-01 5.060e-01 -0.086 -0.296 -0.210 18.86 +K 8.211e-01 + K+ 8.211e-01 5.060e-01 -0.086 -0.296 -0.210 9.75 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Sylvite -1.49 -0.59 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 13. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 9.266e-01 9.266e-01 + K 9.266e-01 9.266e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.967 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 101649 + Density (g/cm³) = 1.03837 + Volume (L) = 1.02957 + Viscosity (mPa s) = 0.88795 + Activity of water = 0.970 + Ionic strength (mol/kgw) = 9.266e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 9.797e-18 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.809e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (65 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.89833 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.331e-07 9.110e-08 -6.876 -7.040 -0.165 -2.22 + H+ 1.331e-07 1.078e-07 -6.876 -6.967 -0.092 0.00 + H2O 5.551e+01 9.705e-01 1.744 -0.013 0.000 18.07 +Cl 9.266e-01 + Cl- 9.266e-01 5.641e-01 -0.033 -0.249 -0.216 18.91 +K 9.266e-01 + K+ 9.266e-01 5.641e-01 -0.033 -0.249 -0.216 9.80 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.01 1.50 H2O + Sylvite -1.40 -0.50 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 14. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.033e+00 1.033e+00 + K 1.033e+00 1.033e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.964 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 112089 + Density (g/cm³) = 1.04286 + Volume (L) = 1.03273 + Viscosity (mPa s) = 0.88810 + Activity of water = 0.967 + Ionic strength (mol/kgw) = 1.033e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -4.190e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = 5.410e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (71 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.89891 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.317e-07 1.087e-07 -6.880 -6.964 -0.083 0.00 + OH- 1.317e-07 9.007e-08 -6.880 -7.045 -0.165 -2.05 + H2O 5.551e+01 9.671e-01 1.744 -0.015 0.000 18.07 +Cl 1.033e+00 + Cl- 1.033e+00 6.222e-01 0.014 -0.206 -0.220 18.96 +K 1.033e+00 + K+ 1.033e+00 6.222e-01 0.014 -0.206 -0.220 9.86 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.01 1.50 H2O + Sylvite -1.31 -0.41 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 15. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.247e+00 1.247e+00 + K 1.247e+00 1.247e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.957 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 132659 + Density (g/cm³) = 1.05179 + Volume (L) = 1.03914 + Viscosity (mPa s) = 0.88876 + Activity of water = 0.960 + Ionic strength (mol/kgw) = 1.247e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.689e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.002e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (77 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.90089 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.286e-07 1.104e-07 -6.891 -6.957 -0.066 0.00 + OH- 1.286e-07 8.803e-08 -6.891 -7.055 -0.165 -1.73 + H2O 5.551e+01 9.603e-01 1.744 -0.018 0.000 18.07 +Cl 1.247e+00 + Cl- 1.247e+00 7.387e-01 0.096 -0.132 -0.227 19.04 +K 1.247e+00 + K+ 1.247e+00 7.387e-01 0.096 -0.132 -0.227 9.97 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.02 1.50 H2O + Sylvite -1.16 -0.26 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 16. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.464e+00 1.464e+00 + K 1.464e+00 1.464e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.950 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 152799 + Density (g/cm³) = 1.06065 + Volume (L) = 1.04571 + Viscosity (mPa s) = 0.88990 + Activity of water = 0.953 + Ionic strength (mol/kgw) = 1.464e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.077e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.624e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (83 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.90375 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.251e-07 1.122e-07 -6.903 -6.950 -0.047 0.00 + OH- 1.251e-07 8.604e-08 -6.903 -7.065 -0.162 -1.40 + H2O 5.551e+01 9.534e-01 1.744 -0.021 0.000 18.07 +Cl 1.464e+00 + Cl- 1.464e+00 8.561e-01 0.166 -0.067 -0.233 19.12 +K 1.464e+00 + K+ 1.464e+00 8.561e-01 0.166 -0.067 -0.233 10.08 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.02 1.50 H2O + Sylvite -1.04 -0.13 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 17. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.684e+00 1.684e+00 + K 1.684e+00 1.684e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.943 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 172534 + Density (g/cm³) = 1.06945 + Volume (L) = 1.05243 + Viscosity (mPa s) = 0.89154 + Activity of water = 0.946 + Ionic strength (mol/kgw) = 1.684e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -3.092e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.545e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (89 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.90732 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.214e-07 1.139e-07 -6.916 -6.943 -0.027 0.00 + OH- 1.214e-07 8.409e-08 -6.916 -7.075 -0.159 -1.08 + H2O 5.551e+01 9.464e-01 1.744 -0.024 0.000 18.07 +Cl 1.684e+00 + Cl- 1.684e+00 9.753e-01 0.226 -0.011 -0.237 19.20 +K 1.684e+00 + K+ 1.684e+00 9.753e-01 0.226 -0.011 -0.237 10.18 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.02 1.50 H2O + Sylvite -0.92 -0.02 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 18. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.907e+00 1.907e+00 + K 1.907e+00 1.907e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.937 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 191854 + Density (g/cm³) = 1.07819 + Volume (L) = 1.05932 + Viscosity (mPa s) = 0.89371 + Activity of water = 0.939 + Ionic strength (mol/kgw) = 1.907e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.096e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.706e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (95 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.91149 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.175e-07 8.218e-08 -6.930 -7.085 -0.155 -0.76 + H+ 1.175e-07 1.157e-07 -6.930 -6.937 -0.007 0.00 + H2O 5.551e+01 9.393e-01 1.744 -0.027 0.000 18.07 +Cl 1.907e+00 + Cl- 1.907e+00 1.097e+00 0.280 0.040 -0.240 19.26 +K 1.907e+00 + K+ 1.907e+00 1.097e+00 0.280 0.040 -0.240 10.29 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.03 1.50 H2O + Sylvite -0.82 0.08 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 19. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.133e+00 2.133e+00 + K 2.133e+00 2.133e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.930 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 210718 + Density (g/cm³) = 1.08687 + Volume (L) = 1.06636 + Viscosity (mPa s) = 0.89642 + Activity of water = 0.932 + Ionic strength (mol/kgw) = 2.133e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.825e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = 5.251e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (101 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.91618 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.136e-07 8.031e-08 -6.945 -7.095 -0.150 -0.44 + H+ 1.136e-07 1.175e-07 -6.945 -6.930 0.015 0.00 + H2O 5.551e+01 9.320e-01 1.744 -0.031 0.000 18.07 +Cl 2.133e+00 + Cl- 2.133e+00 1.220e+00 0.329 0.087 -0.242 19.33 +K 2.133e+00 + K+ 2.133e+00 1.220e+00 0.329 0.087 -0.242 10.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.03 1.50 H2O + Sylvite -0.73 0.17 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 20. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.712e+00 2.712e+00 + K 2.712e+00 2.712e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.914 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 255833 + Density (g/cm³) = 1.10828 + Volume (L) = 1.08471 + Viscosity (mPa s) = 0.90569 + Activity of water = 0.913 + Ionic strength (mol/kgw) = 2.712e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.172e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.089e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (107 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.92981 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.037e-07 7.583e-08 -6.984 -7.120 -0.136 0.37 + H+ 1.037e-07 1.219e-07 -6.984 -6.914 0.070 0.00 + H2O 5.551e+01 9.132e-01 1.744 -0.039 0.000 18.07 +Cl 2.712e+00 + Cl- 2.712e+00 1.544e+00 0.433 0.189 -0.245 19.48 +K 2.712e+00 + K+ 2.712e+00 1.544e+00 0.433 0.189 -0.245 10.66 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.54 -0.04 1.50 H2O + Sylvite -0.52 0.38 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 21. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.313e+00 3.313e+00 + K 3.313e+00 3.313e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.899 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 297769 + Density (g/cm³) = 1.12931 + Volume (L) = 1.10418 + Viscosity (mPa s) = 0.91883 + Activity of water = 0.893 + Ionic strength (mol/kgw) = 3.313e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.135e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.993e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (113 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.94571 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 9.392e-08 7.162e-08 -7.027 -7.145 -0.118 1.19 + H+ 9.392e-08 1.262e-07 -7.027 -6.899 0.128 0.00 + H2O 5.551e+01 8.933e-01 1.744 -0.049 0.000 18.07 +Cl 3.313e+00 + Cl- 3.313e+00 1.893e+00 0.520 0.277 -0.243 19.62 +K 3.313e+00 + K+ 3.313e+00 1.893e+00 0.520 0.277 -0.243 10.94 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.55 -0.05 1.50 H2O + Sylvite -0.35 0.55 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 22. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.937e+00 3.937e+00 + K 3.937e+00 3.937e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.884 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 336165 + Density (g/cm³) = 1.14993 + Volume (L) = 1.12487 + Viscosity (mPa s) = 0.93623 + Activity of water = 0.872 + Ionic strength (mol/kgw) = 3.937e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.488e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.309e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (119 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.96348 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 8.463e-08 6.765e-08 -7.072 -7.170 -0.097 2.03 + H+ 8.463e-08 1.305e-07 -7.072 -6.884 0.188 0.00 + H2O 5.551e+01 8.723e-01 1.744 -0.059 0.000 18.07 +Cl 3.937e+00 + Cl- 3.937e+00 2.272e+00 0.595 0.356 -0.239 19.75 +K 3.937e+00 + K+ 3.937e+00 2.272e+00 0.595 0.356 -0.239 11.22 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.56 -0.06 1.50 H2O + Sylvite -0.19 0.71 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 23. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.588e+00 4.588e+00 + K 4.588e+00 4.588e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.871 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 370700 + Density (g/cm³) = 1.17014 + Volume (L) = 1.14689 + Viscosity (mPa s) = 0.95836 + Activity of water = 0.850 + Ionic strength (mol/kgw) = 4.588e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.910e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 5.138e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (125 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.98286 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.589e-08 6.394e-08 -7.120 -7.194 -0.074 2.88 + H+ 7.589e-08 1.346e-07 -7.120 -6.871 0.249 0.00 + H2O 5.551e+01 8.500e-01 1.744 -0.071 0.000 18.07 +Cl 4.588e+00 + Cl- 4.588e+00 2.688e+00 0.662 0.429 -0.232 19.87 +K 4.588e+00 + K+ 4.588e+00 2.688e+00 0.662 0.429 -0.232 11.51 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.57 -0.07 1.50 H2O + Sylvite -0.04 0.86 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + SOLUTION_SPREAD + units mol/kgw + number Cl Na density pH + 1 1.0047e-01 1.0047e-01 1.0012 7 charge + 2 1.2564e-01 1.2564e-01 1.0022 7 charge + 3 1.5084e-01 1.5084e-01 1.0032 7 charge + 4 1.7606e-01 1.7606e-01 1.0042 7 charge + 5 2.0131e-01 2.0131e-01 1.0052 7 charge + 6 2.5184e-01 2.5184e-01 1.0073 7 charge + 7 3.0249e-01 3.0249e-01 1.0093 7 charge + 8 4.0407e-01 4.0407e-01 1.0133 7 charge + 9 5.0603e-01 5.0603e-01 1.0173 7 charge + 10 6.0844e-01 6.0844e-01 1.0212 7 charge + 11 7.1117e-01 7.1117e-01 1.0252 7 charge + 12 8.1438e-01 8.1438e-01 1.0291 7 charge + 13 9.1799e-01 9.1799e-01 1.0330 7 charge + 14 1.0220e+00 1.0220e+00 1.0369 7 charge + 15 1.2314e+00 1.2314e+00 1.0446 7 charge + 16 1.4426e+00 1.4426e+00 1.0523 7 charge + 17 1.6556e+00 1.6556e+00 1.0599 7 charge + 18 1.8705e+00 1.8705e+00 1.0675 7 charge + 19 2.0872e+00 2.0872e+00 1.0751 7 charge + 20 2.6383e+00 2.6383e+00 1.0937 7 charge + 21 3.2025e+00 3.2025e+00 1.1121 7 charge + 22 3.7807e+00 3.7807e+00 1.1303 7 charge + 23 4.3738e+00 4.3738e+00 1.1483 7 charge + 24 4.9828e+00 4.9828e+00 1.1661 7 charge + 25 5.6092e+00 5.6092e+00 1.1836 7 charge + 26 6.0587e+00 6.0587e+00 1.1957 7 charge + USER_GRAPH + -headings NaCl + 10 DATA 106.24, 104.67, 103.34, 102.12, 101.05, 99.16, 97.56, 94.81, 92.50, 90.46, 88.63, 86.95, 85.38, 83.91, 81.14, 78.56, 76.12, 73.81, 71.59, 66.35, 61.42, 56.78, 52.34, 48.12, 44.09, 41.38 + 20 dim EC_meas(50) : for i = 1 to cell_no : READ EC_meas(i) : next i + 30 plot_xy tot("Cl"), EC_meas(cell_no) , line_width = 0 + 40 plot_xy tot("Cl"), SC / tot("Cl") / 1e3, symbol = None, color = Green + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.005e-01 1.005e-01 + Na 1.005e-01 1.005e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.984 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 10651 + Density (g/cm³) = 1.00117 + Volume (L) = 1.00470 + Viscosity (mPa s) = 0.89858 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.005e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 9.357e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -8.175e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 + Gamma iterations = 3 + Osmotic coefficient = 0.93245 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.280e-07 9.715e-08 -6.893 -7.013 -0.120 -3.73 + H+ 1.280e-07 1.038e-07 -6.893 -6.984 -0.091 0.00 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +Cl 1.005e-01 + Cl- 1.005e-01 7.712e-02 -0.998 -1.113 -0.115 18.34 +Na 1.005e-01 + Na+ 1.005e-01 7.910e-02 -0.998 -1.102 -0.104 -1.09 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -3.80 -2.21 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.256e-01 1.256e-01 + Na 1.256e-01 1.256e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.981 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 13118 + Density (g/cm³) = 1.00219 + Volume (L) = 1.00514 + Viscosity (mPa s) = 0.90052 + Activity of water = 0.996 + Ionic strength (mol/kgw) = 1.256e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.314e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.441e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (8 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92926 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.300e-07 9.637e-08 -6.886 -7.016 -0.130 -3.67 + H+ 1.300e-07 1.046e-07 -6.886 -6.981 -0.095 0.00 + H2O 5.551e+01 9.958e-01 1.744 -0.002 0.000 18.07 +Cl 1.256e-01 + Cl- 1.256e-01 9.440e-02 -0.901 -1.025 -0.124 18.37 +Na 1.256e-01 + Na+ 1.256e-01 9.735e-02 -0.901 -1.012 -0.111 -1.04 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -3.62 -2.04 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 3. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.508e-01 1.508e-01 + Na 1.508e-01 1.508e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.977 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 15542 + Density (g/cm³) = 1.00321 + Volume (L) = 1.00559 + Viscosity (mPa s) = 0.90246 + Activity of water = 0.995 + Ionic strength (mol/kgw) = 1.508e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.043e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.084e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (13 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92690 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.317e-07 9.561e-08 -6.880 -7.020 -0.139 -3.61 + H+ 1.317e-07 1.053e-07 -6.880 -6.977 -0.097 0.00 + H2O 5.551e+01 9.950e-01 1.744 -0.002 0.000 18.07 +Cl 1.508e-01 + Cl- 1.508e-01 1.113e-01 -0.821 -0.953 -0.132 18.40 +Na 1.508e-01 + Na+ 1.508e-01 1.154e-01 -0.821 -0.938 -0.116 -1.00 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.47 -1.89 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 4. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.761e-01 1.761e-01 + Na 1.761e-01 1.761e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.974 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 17927 + Density (g/cm³) = 1.00422 + Volume (L) = 1.00604 + Viscosity (mPa s) = 0.90441 + Activity of water = 0.994 + Ionic strength (mol/kgw) = 1.761e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.822e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.238e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (18 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92513 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.331e-07 9.486e-08 -6.876 -7.023 -0.147 -3.55 + H+ 1.331e-07 1.061e-07 -6.876 -6.974 -0.098 0.00 + H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 +Cl 1.761e-01 + Cl- 1.761e-01 1.279e-01 -0.754 -0.893 -0.139 18.43 +Na 1.761e-01 + Na+ 1.761e-01 1.332e-01 -0.754 -0.875 -0.121 -0.96 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.35 -1.77 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 5. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.013e-01 2.013e-01 + Na 2.013e-01 2.013e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.971 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 20280 + Density (g/cm³) = 1.00524 + Volume (L) = 1.00649 + Viscosity (mPa s) = 0.90635 + Activity of water = 0.993 + Ionic strength (mol/kgw) = 2.013e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.594e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -4.788e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (23 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92378 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.342e-07 9.413e-08 -6.872 -7.026 -0.154 -3.50 + H+ 1.342e-07 1.068e-07 -6.872 -6.971 -0.099 0.00 + H2O 5.551e+01 9.933e-01 1.744 -0.003 0.000 18.07 +Cl 2.013e-01 + Cl- 2.013e-01 1.442e-01 -0.696 -0.841 -0.145 18.46 +Na 2.013e-01 + Na+ 2.013e-01 1.510e-01 -0.696 -0.821 -0.125 -0.93 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.24 -1.66 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 6. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.518e-01 2.518e-01 + Na 2.518e-01 2.518e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.966 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 24893 + Density (g/cm³) = 1.00726 + Volume (L) = 1.00741 + Viscosity (mPa s) = 0.91026 + Activity of water = 0.992 + Ionic strength (mol/kgw) = 2.518e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.359e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -9.353e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (28 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92202 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.360e-07 9.271e-08 -6.866 -7.033 -0.166 -3.39 + H+ 1.360e-07 1.083e-07 -6.866 -6.966 -0.099 0.00 + H2O 5.551e+01 9.917e-01 1.744 -0.004 0.000 18.07 +Cl 2.518e-01 + Cl- 2.518e-01 1.762e-01 -0.599 -0.754 -0.155 18.51 +Na 2.518e-01 + Na+ 2.518e-01 1.861e-01 -0.599 -0.730 -0.131 -0.87 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.07 -1.48 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 7. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.025e-01 3.025e-01 + Na 3.025e-01 3.025e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.960 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 29408 + Density (g/cm³) = 1.00927 + Volume (L) = 1.00833 + Viscosity (mPa s) = 0.91420 + Activity of water = 0.990 + Ionic strength (mol/kgw) = 3.025e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 8.240e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.635e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (33 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92111 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.373e-07 9.134e-08 -6.862 -7.039 -0.177 -3.29 + H+ 1.373e-07 1.097e-07 -6.862 -6.960 -0.098 0.00 + H2O 5.551e+01 9.900e-01 1.744 -0.004 0.000 18.07 +Cl 3.025e-01 + Cl- 3.025e-01 2.075e-01 -0.519 -0.683 -0.164 18.55 +Na 3.025e-01 + Na+ 3.025e-01 2.212e-01 -0.519 -0.655 -0.136 -0.81 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -2.92 -1.34 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 8. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.041e-01 4.041e-01 + Na 4.041e-01 4.041e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.948 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 38178 + Density (g/cm³) = 1.01327 + Volume (L) = 1.01020 + Viscosity (mPa s) = 0.92222 + Activity of water = 0.987 + Ionic strength (mol/kgw) = 4.041e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.440e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = -4.003e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (38 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92090 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.390e-07 8.870e-08 -6.857 -7.052 -0.195 -3.10 + H+ 1.390e-07 1.126e-07 -6.857 -6.948 -0.091 0.00 + H2O 5.551e+01 9.867e-01 1.744 -0.006 0.000 18.07 +Cl 4.041e-01 + Cl- 4.041e-01 2.686e-01 -0.394 -0.571 -0.177 18.63 +Na 4.041e-01 + Na+ 4.041e-01 2.911e-01 -0.394 -0.536 -0.142 -0.71 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.69 -1.11 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 9. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.060e-01 5.060e-01 + Na 5.060e-01 5.060e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.937 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 46654 + Density (g/cm³) = 1.01726 + Volume (L) = 1.01211 + Viscosity (mPa s) = 0.93045 + Activity of water = 0.983 + Ionic strength (mol/kgw) = 5.060e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.271e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = -8.064e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (43 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92205 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.397e-07 8.618e-08 -6.855 -7.065 -0.210 -2.92 + H+ 1.397e-07 1.155e-07 -6.855 -6.937 -0.083 0.00 + H2O 5.551e+01 9.833e-01 1.744 -0.007 0.000 18.07 +Cl 5.060e-01 + Cl- 5.060e-01 3.282e-01 -0.296 -0.484 -0.188 18.69 +Na 5.060e-01 + Na+ 5.060e-01 3.615e-01 -0.296 -0.442 -0.146 -0.63 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.51 -0.93 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 10. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 6.084e-01 6.084e-01 + Na 6.084e-01 6.084e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.927 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 54879 + Density (g/cm³) = 1.02122 + Volume (L) = 1.01404 + Viscosity (mPa s) = 0.93890 + Activity of water = 0.980 + Ionic strength (mol/kgw) = 6.084e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.321e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.431e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (48 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92407 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.398e-07 8.377e-08 -6.854 -7.077 -0.223 -2.74 + H+ 1.398e-07 1.184e-07 -6.854 -6.927 -0.072 0.00 + H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.07 +Cl 6.084e-01 + Cl- 6.084e-01 3.868e-01 -0.216 -0.412 -0.197 18.75 +Na 6.084e-01 + Na+ 6.084e-01 4.327e-01 -0.216 -0.364 -0.148 -0.55 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.36 -0.78 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 11. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 7.112e-01 7.112e-01 + Na 7.112e-01 7.112e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.916 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 62866 + Density (g/cm³) = 1.02516 + Volume (L) = 1.01600 + Viscosity (mPa s) = 0.94759 + Activity of water = 0.977 + Ionic strength (mol/kgw) = 7.112e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.581e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.323e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (53 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92671 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.395e-07 8.144e-08 -6.855 -7.089 -0.234 -2.57 + H+ 1.395e-07 1.214e-07 -6.855 -6.916 -0.061 0.00 + H2O 5.551e+01 9.765e-01 1.744 -0.010 0.000 18.07 +Cl 7.112e-01 + Cl- 7.112e-01 4.448e-01 -0.148 -0.352 -0.204 18.81 +Na 7.112e-01 + Na+ 7.112e-01 5.050e-01 -0.148 -0.297 -0.149 -0.48 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.23 -0.65 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 12. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.144e-01 8.144e-01 + Na 8.144e-01 8.144e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.905 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 70642 + Density (g/cm³) = 1.02908 + Volume (L) = 1.01799 + Viscosity (mPa s) = 0.95654 + Activity of water = 0.973 + Ionic strength (mol/kgw) = 8.144e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.722e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -4.081e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (59 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.92983 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.389e-07 7.919e-08 -6.857 -7.101 -0.244 -2.40 + H+ 1.389e-07 1.244e-07 -6.857 -6.905 -0.048 0.00 + H2O 5.551e+01 9.731e-01 1.744 -0.012 0.000 18.07 +Cl 8.144e-01 + Cl- 8.144e-01 5.022e-01 -0.089 -0.299 -0.210 18.86 +Na 8.144e-01 + Na+ 8.144e-01 5.787e-01 -0.089 -0.238 -0.148 -0.41 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.12 -0.54 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 13. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 9.180e-01 9.180e-01 + Na 9.180e-01 9.180e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.895 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 78212 + Density (g/cm³) = 1.03299 + Volume (L) = 1.02000 + Viscosity (mPa s) = 0.96575 + Activity of water = 0.970 + Ionic strength (mol/kgw) = 9.180e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.388e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -5.841e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (65 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.93335 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.380e-07 1.274e-07 -6.860 -6.895 -0.034 0.00 + OH- 1.380e-07 7.700e-08 -6.860 -7.113 -0.253 -2.23 + H2O 5.551e+01 9.696e-01 1.744 -0.013 0.000 18.07 +Cl 9.180e-01 + Cl- 9.180e-01 5.594e-01 -0.037 -0.252 -0.215 18.91 +Na 9.180e-01 + Na+ 9.180e-01 6.541e-01 -0.037 -0.184 -0.147 -0.35 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.01 1.50 H2O + Halite -2.02 -0.44 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 14. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.022e+00 1.022e+00 + Na 1.022e+00 1.022e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.884 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 85584 + Density (g/cm³) = 1.03688 + Volume (L) = 1.02204 + Viscosity (mPa s) = 0.97524 + Activity of water = 0.966 + Ionic strength (mol/kgw) = 1.022e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.209e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -8.136e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (71 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.93720 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.368e-07 1.306e-07 -6.864 -6.884 -0.020 0.00 + OH- 1.368e-07 7.488e-08 -6.864 -7.126 -0.262 -2.07 + H2O 5.551e+01 9.661e-01 1.744 -0.015 0.000 18.07 +Cl 1.022e+00 + Cl- 1.022e+00 6.163e-01 0.009 -0.210 -0.220 18.95 +Na 1.022e+00 + Na+ 1.022e+00 7.312e-01 0.009 -0.136 -0.145 -0.30 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.01 1.50 H2O + Halite -1.93 -0.35 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 15. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.231e+00 1.231e+00 + Na 1.231e+00 1.231e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.863 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 99768 + Density (g/cm³) = 1.04462 + Volume (L) = 1.02618 + Viscosity (mPa s) = 0.99506 + Activity of water = 0.959 + Ionic strength (mol/kgw) = 1.231e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.757e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.427e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (77 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.94577 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.341e-07 7.081e-08 -6.873 -7.150 -0.277 -1.75 + H+ 1.341e-07 1.371e-07 -6.873 -6.863 0.009 0.00 + H2O 5.551e+01 9.589e-01 1.744 -0.018 0.000 18.07 +Cl 1.231e+00 + Cl- 1.231e+00 7.302e-01 0.090 -0.137 -0.227 19.04 +Na 1.231e+00 + Na+ 1.231e+00 8.917e-01 0.090 -0.050 -0.140 -0.19 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.02 1.50 H2O + Halite -1.77 -0.19 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 16. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.443e+00 1.443e+00 + Na 1.443e+00 1.443e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.842 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 113227 + Density (g/cm³) = 1.05231 + Volume (L) = 1.03041 + Viscosity (mPa s) = 1.01606 + Activity of water = 0.952 + Ionic strength (mol/kgw) = 1.443e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -4.967e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.252e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (83 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.95533 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.309e-07 1.439e-07 -6.883 -6.842 0.041 0.00 + OH- 1.309e-07 6.694e-08 -6.883 -7.174 -0.291 -1.43 + H2O 5.551e+01 9.516e-01 1.744 -0.022 0.000 18.07 +Cl 1.443e+00 + Cl- 1.443e+00 8.446e-01 0.159 -0.073 -0.232 19.12 +Na 1.443e+00 + Na+ 1.443e+00 1.062e+00 0.159 0.026 -0.133 -0.09 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.02 1.50 H2O + Halite -1.63 -0.05 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 17. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.656e+00 1.656e+00 + Na 1.656e+00 1.656e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.821 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 125980 + Density (g/cm³) = 1.05994 + Volume (L) = 1.03474 + Viscosity (mPa s) = 1.03829 + Activity of water = 0.944 + Ionic strength (mol/kgw) = 1.656e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -5.167e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.392e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (89 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.96577 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.274e-07 1.510e-07 -6.895 -6.821 0.074 0.00 + OH- 1.274e-07 6.326e-08 -6.895 -7.199 -0.304 -1.12 + H2O 5.551e+01 9.440e-01 1.744 -0.025 0.000 18.07 +Cl 1.656e+00 + Cl- 1.656e+00 9.600e-01 0.219 -0.018 -0.237 19.19 +Na 1.656e+00 + Na+ 1.656e+00 1.243e+00 0.219 0.094 -0.125 0.00 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.03 1.50 H2O + Halite -1.50 0.08 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 18. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.871e+00 1.871e+00 + Na 1.871e+00 1.871e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.800 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 138047 + Density (g/cm³) = 1.06753 + Volume (L) = 1.03915 + Viscosity (mPa s) = 1.06179 + Activity of water = 0.936 + Ionic strength (mol/kgw) = 1.871e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.758e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -4.806e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (95 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.97700 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.236e-07 5.975e-08 -6.908 -7.224 -0.316 -0.81 + H+ 1.236e-07 1.586e-07 -6.908 -6.800 0.108 0.00 + H2O 5.551e+01 9.363e-01 1.744 -0.029 0.000 18.07 +Cl 1.871e+00 + Cl- 1.871e+00 1.077e+00 0.272 0.032 -0.240 19.25 +Na 1.871e+00 + Na+ 1.871e+00 1.436e+00 0.272 0.157 -0.115 0.09 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.03 1.50 H2O + Halite -1.39 0.19 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 19. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.087e+00 2.087e+00 + Na 2.087e+00 2.087e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.778 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 149433 + Density (g/cm³) = 1.07506 + Volume (L) = 1.04365 + Viscosity (mPa s) = 1.08661 + Activity of water = 0.928 + Ionic strength (mol/kgw) = 2.087e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.479e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -6.452e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (101 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.98895 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.196e-07 5.640e-08 -6.922 -7.249 -0.327 -0.50 + H+ 1.196e-07 1.666e-07 -6.922 -6.778 0.144 0.00 + H2O 5.551e+01 9.283e-01 1.744 -0.032 0.000 18.07 +Cl 2.087e+00 + Cl- 2.087e+00 1.195e+00 0.320 0.078 -0.242 19.32 +Na 2.087e+00 + Na+ 2.087e+00 1.643e+00 0.320 0.216 -0.104 0.17 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.54 -0.03 1.50 H2O + Halite -1.29 0.29 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 20. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.638e+00 2.638e+00 + Na 2.638e+00 2.638e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.724 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 175053 + Density (g/cm³) = 1.09373 + Volume (L) = 1.05528 + Viscosity (mPa s) = 1.15485 + Activity of water = 0.907 + Ionic strength (mol/kgw) = 2.638e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.143e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.180e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (107 overall) + Gamma iterations = 4 + Osmotic coefficient = 1.02184 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.094e-07 4.866e-08 -6.961 -7.313 -0.352 0.27 + H+ 1.094e-07 1.887e-07 -6.961 -6.724 0.237 0.00 + H2O 5.551e+01 9.074e-01 1.744 -0.042 0.000 18.07 +Cl 2.638e+00 + Cl- 2.638e+00 1.502e+00 0.421 0.177 -0.245 19.46 +Na 2.638e+00 + Na+ 2.638e+00 2.236e+00 0.421 0.349 -0.072 0.37 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.55 -0.04 1.50 H2O + Halite -1.06 0.53 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 21. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.203e+00 3.203e+00 + Na 3.203e+00 3.203e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.669 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 196711 + Density (g/cm³) = 1.11215 + Volume (L) = 1.06745 + Viscosity (mPa s) = 1.23243 + Activity of water = 0.885 + Ionic strength (mol/kgw) = 3.203e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.290e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.846e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (113 overall) + Gamma iterations = 4 + Osmotic coefficient = 1.05863 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 9.896e-08 4.176e-08 -7.005 -7.379 -0.375 1.04 + H+ 9.896e-08 2.145e-07 -7.005 -6.669 0.336 0.00 + H2O 5.551e+01 8.850e-01 1.744 -0.053 0.000 18.07 +Cl 3.203e+00 + Cl- 3.203e+00 1.828e+00 0.505 0.262 -0.244 19.59 +Na 3.203e+00 + Na+ 3.203e+00 2.960e+00 0.505 0.471 -0.034 0.54 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.56 -0.05 1.50 H2O + Halite -0.85 0.73 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 22. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.781e+00 3.781e+00 + Na 3.781e+00 3.781e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.612 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 214616 + Density (g/cm³) = 1.13033 + Volume (L) = 1.08018 + Viscosity (mPa s) = 1.32017 + Activity of water = 0.861 + Ionic strength (mol/kgw) = 3.781e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.393e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.498e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (119 overall) + Gamma iterations = 4 + Osmotic coefficient = 1.09907 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 8.876e-08 3.563e-08 -7.052 -7.448 -0.396 1.82 + H+ 8.876e-08 2.446e-07 -7.052 -6.612 0.440 0.00 + H2O 5.551e+01 8.610e-01 1.744 -0.065 0.000 18.07 +Cl 3.781e+00 + Cl- 3.781e+00 2.175e+00 0.578 0.337 -0.240 19.71 +Na 3.781e+00 + Na+ 3.781e+00 3.857e+00 0.578 0.586 0.009 0.71 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.57 -0.07 1.50 H2O + Halite -0.66 0.92 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 23. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.374e+00 4.374e+00 + Na 4.374e+00 4.374e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.553 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 229009 + Density (g/cm³) = 1.14828 + Volume (L) = 1.09348 + Viscosity (mPa s) = 1.41895 + Activity of water = 0.835 + Ionic strength (mol/kgw) = 4.374e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.945e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.941e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (125 overall) + Gamma iterations = 4 + Osmotic coefficient = 1.14305 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.898e-08 3.019e-08 -7.102 -7.520 -0.418 2.60 + H+ 7.898e-08 2.800e-07 -7.102 -6.553 0.550 0.00 + H2O 5.551e+01 8.352e-01 1.744 -0.078 0.000 18.07 +Cl 4.374e+00 + Cl- 4.374e+00 2.548e+00 0.641 0.406 -0.235 19.83 +Na 4.374e+00 + Na+ 4.374e+00 4.983e+00 0.641 0.697 0.057 0.87 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.58 -0.08 1.50 H2O + Halite -0.48 1.10 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 24. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.983e+00 4.983e+00 + Na 4.983e+00 4.983e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.492 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 240153 + Density (g/cm³) = 1.16602 + Volume (L) = 1.10736 + Viscosity (mPa s) = 1.52972 + Activity of water = 0.808 + Ionic strength (mol/kgw) = 4.983e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.766e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.836e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (131 overall) + Gamma iterations = 4 + Osmotic coefficient = 1.19049 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.976e-08 2.540e-08 -7.156 -7.595 -0.439 3.40 + H+ 6.976e-08 3.219e-07 -7.156 -6.492 0.664 0.00 + H2O 5.551e+01 8.076e-01 1.744 -0.093 0.000 18.07 +Cl 4.983e+00 + Cl- 4.983e+00 2.952e+00 0.697 0.470 -0.227 19.93 +Na 4.983e+00 + Na+ 4.983e+00 6.410e+00 0.697 0.807 0.109 1.02 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.60 -0.09 1.50 H2O + Halite -0.30 1.28 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 25. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.609e+00 5.609e+00 + Na 5.609e+00 5.609e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.430 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 248337 + Density (g/cm³) = 1.18357 + Volume (L) = 1.12188 + Viscosity (mPa s) = 1.65362 + Activity of water = 0.778 + Ionic strength (mol/kgw) = 5.609e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.731e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.956e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 (139 overall) + Gamma iterations = 5 + Osmotic coefficient = 1.24147 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.117e-08 2.119e-08 -7.213 -7.674 -0.460 4.21 + H+ 6.117e-08 3.717e-07 -7.213 -6.430 0.784 0.00 + H2O 5.551e+01 7.781e-01 1.744 -0.109 0.000 18.07 +Cl 5.609e+00 + Cl- 5.609e+00 3.390e+00 0.749 0.530 -0.219 20.04 +Na 5.609e+00 + Na+ 5.609e+00 8.243e+00 0.749 0.916 0.167 1.16 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.61 -0.11 1.50 H2O + Halite -0.14 1.45 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 26. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 6.059e+00 6.059e+00 + Na 6.059e+00 6.059e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.385 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 252456 + Density (g/cm³) = 1.19574 + Volume (L) = 1.13243 + Viscosity (mPa s) = 1.74881 + Activity of water = 0.756 + Ionic strength (mol/kgw) = 6.059e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.256e-18 + Temperature (°C) = 25.00 + Electrical balance (eq) = -4.233e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 (147 overall) + Gamma iterations = 5 + Osmotic coefficient = 1.27929 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.555e-08 4.123e-07 -7.255 -6.385 0.870 0.00 + OH- 5.555e-08 1.857e-08 -7.255 -7.731 -0.476 4.79 + H2O 5.551e+01 7.563e-01 1.744 -0.121 0.000 18.07 +Cl 6.059e+00 + Cl- 6.059e+00 3.719e+00 0.782 0.570 -0.212 20.10 +Na 6.059e+00 + Na+ 6.059e+00 9.842e+00 0.782 0.993 0.211 1.27 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.62 -0.12 1.50 H2O + Halite -0.02 1.56 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + SOLUTION_SPREAD + temp 25 + units mol/kgw + number Mg Cl density pH + 1 1.0030e-04 2.0059e-04 9.9705e-01 7 charge + 2 4.0119e-04 8.0237e-04 9.9708e-01 7 charge + 3 1.6048e-03 3.2096e-03 9.9717e-01 7 charge + 4 2.5075e-03 5.0150e-03 9.9724e-01 7 charge + 5 4.9149e-03 9.8298e-03 9.9744e-01 7 charge + 6 1.0031e-02 2.0062e-02 9.9785e-01 7 charge + 7 2.2575e-02 4.5149e-02 9.9884e-01 7 charge + 8 5.3104e-02 1.0621e-01 1.0012e+00 7 charge + 9 7.3203e-02 1.4641e-01 1.0028e+00 7 charge + 10 1.0288e-01 2.0576e-01 1.0051e+00 7 charge + 11 2.0380e-01 4.0760e-01 1.0129e+00 7 charge + 12 3.0503e-01 6.1006e-01 1.0205e+00 7 charge + 13 4.1386e-01 8.2772e-01 1.0287e+00 7 charge + 14 5.1032e-01 1.0206e+00 1.0358e+00 7 charge + 15 6.1724e-01 1.2345e+00 1.0436e+00 7 charge + 16 7.1735e-01 1.4347e+00 1.0508e+00 7 charge + 17 8.2545e-01 1.6509e+00 1.0584e+00 7 charge + 18 9.4151e-01 1.8830e+00 1.0666e+00 7 charge + 19 1.0234e+00 2.0469e+00 1.0723e+00 7 charge + 20 1.5682e+00 3.1363e+00 1.1088e+00 7 charge + 21 2.0879e+00 4.1758e+00 1.1415e+00 7 charge + 22 2.6987e+00 5.3973e+00 1.1775e+00 7 charge + 23 3.2442e+00 6.4884e+00 1.2075e+00 7 charge + 24 3.8599e+00 7.7198e+00 1.2389e+00 7 charge + 25 4.5032e+00 9.0064e+00 1.2691e+00 7 charge + 26 5.1679e+00 1.0336e+01 1.2976e+00 7 charge + 27 5.9130e+00 1.1826e+01 1.3263e+00 7 charge + USER_GRAPH + -headings MgCl2 + 10 DATA 126.90, 124.14, 121.77, 119.21, 114.28, 109.94, 104.79, 97.05, 94.07, 90.48, 83.26, 78.20, 73.94, 70.67, 67.40, 64.34, 61.86, 59.39, 56.77, 46.33, 37.82, 30.18, 23.70, 18.26, 13.87, 9.80, 6.71 + 20 dim EC_meas(50) : for i = 1 to cell_no : READ EC_meas(i) : next i + 30 plot_xy tot("Mg"), EC_meas(cell_no) , line_width = 0 + 40 plot_xy tot("Mg"), SC / tot("Cl") / 1e3, symbol = None, color = Blue + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.006e-04 2.006e-04 + Mg 1.003e-04 1.003e-04 + +----------------------------Description of solution---------------------------- + + pH = 7.015 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 25 + Density (g/cm³) = 0.99705 + Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89027 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.010e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.000e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.466e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 + Gamma iterations = 2 + Osmotic coefficient = 0.98696 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.070e-07 1.048e-07 -6.971 -6.979 -0.009 -4.12 + H+ 9.852e-08 9.654e-08 -7.006 -7.015 -0.009 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 2.006e-04 + Cl- 2.006e-04 1.966e-04 -3.698 -3.706 -0.009 18.06 +Mg 1.003e-04 + Mg+2 1.003e-04 9.267e-05 -3.999 -4.033 -0.034 -21.87 + MgOH+ 1.520e-09 1.490e-09 -8.818 -8.827 -0.009 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -16.04 -11.45 4.59 MgCl2:6H2O + Brucite -7.11 -17.99 -10.88 Mg(OH)2 + H2O(g) -1.50 -0.00 1.50 H2O + MgCl2_2H2O -26.00 -11.45 14.56 MgCl2:2H2O + MgCl2_4H2O -18.42 -11.45 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.024e-04 8.024e-04 + Mg 4.012e-04 4.012e-04 + +----------------------------Description of solution---------------------------- + + pH = 7.006 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 99 + Density (g/cm³) = 0.99708 + Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89060 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.204e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.000e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.919e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 (7 overall) + Gamma iterations = 2 + Osmotic coefficient = 0.97494 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.069e-07 1.027e-07 -6.971 -6.989 -0.018 -4.10 + H+ 1.026e-07 9.858e-08 -6.989 -7.006 -0.017 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 8.024e-04 + Cl- 8.024e-04 7.716e-04 -3.096 -3.113 -0.017 18.08 +Mg 4.012e-04 + Mg+2 4.012e-04 3.440e-04 -3.397 -3.463 -0.067 -21.81 + MgOH+ 5.627e-09 5.417e-09 -8.250 -8.266 -0.016 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -14.28 -9.69 4.59 MgCl2:6H2O + Brucite -6.56 -17.44 -10.88 Mg(OH)2 + H2O(g) -1.50 -0.00 1.50 H2O + MgCl2_2H2O -24.25 -9.69 14.56 MgCl2:2H2O + MgCl2_4H2O -16.67 -9.69 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 3. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.210e-03 3.210e-03 + Mg 1.605e-03 1.605e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.960 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 383 + Density (g/cm³) = 0.99717 + Volume (L) = 1.00299 + Viscosity (mPa s) = 0.89148 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.814e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.177e-20 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.918e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (12 overall) + Gamma iterations = 2 + Osmotic coefficient = 0.95368 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.182e-07 1.097e-07 -6.927 -6.960 -0.033 0.00 + OH- 1.000e-07 9.224e-08 -7.000 -7.035 -0.035 -4.07 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 3.210e-03 + Cl- 3.210e-03 2.978e-03 -2.494 -2.526 -0.033 18.11 +Mg 1.605e-03 + Mg+2 1.605e-03 1.200e-03 -2.795 -2.921 -0.126 -21.70 + MgOH+ 1.820e-08 1.698e-08 -7.740 -7.770 -0.030 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -12.57 -7.97 4.59 MgCl2:6H2O + Brucite -6.11 -16.99 -10.88 Mg(OH)2 + H2O(g) -1.50 -0.00 1.50 H2O + MgCl2_2H2O -22.53 -7.97 14.56 MgCl2:2H2O + MgCl2_4H2O -14.95 -7.97 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 4. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.015e-03 5.015e-03 + Mg 2.508e-03 2.508e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.944 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 589 + Density (g/cm³) = 0.99724 + Volume (L) = 1.00300 + Viscosity (mPa s) = 0.89204 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 7.523e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -5.290e-19 + Temperature (°C) = 25.00 + Electrical balance (eq) = 5.923e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (17 overall) + Gamma iterations = 2 + Osmotic coefficient = 0.94431 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.246e-07 1.137e-07 -6.905 -6.944 -0.039 0.00 + OH- 9.847e-08 8.897e-08 -7.007 -7.051 -0.044 -4.05 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 5.015e-03 + Cl- 5.015e-03 4.575e-03 -2.300 -2.340 -0.040 18.13 +Mg 2.508e-03 + Mg+2 2.507e-03 1.762e-03 -2.601 -2.754 -0.153 -21.65 + MgOH+ 2.610e-08 2.404e-08 -7.583 -7.619 -0.036 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -12.03 -7.43 4.59 MgCl2:6H2O + Brucite -5.98 -16.86 -10.88 Mg(OH)2 + H2O(g) -1.50 -0.00 1.50 H2O + MgCl2_2H2O -21.99 -7.43 14.56 MgCl2:2H2O + MgCl2_4H2O -14.41 -7.43 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 5. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 9.830e-03 9.830e-03 + Mg 4.915e-03 4.915e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.911 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 1122 + Density (g/cm³) = 0.99744 + Volume (L) = 1.00304 + Viscosity (mPa s) = 0.89338 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.474e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.233e-18 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.759e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (22 overall) + Gamma iterations = 2 + Osmotic coefficient = 0.92781 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.383e-07 1.227e-07 -6.859 -6.911 -0.052 0.00 + OH- 9.506e-08 8.249e-08 -7.022 -7.084 -0.062 -4.01 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 +Cl 9.830e-03 + Cl- 9.830e-03 8.687e-03 -2.007 -2.061 -0.054 18.16 +Mg 4.915e-03 + Mg+2 4.915e-03 3.080e-03 -2.308 -2.511 -0.203 -21.55 + MgOH+ 4.321e-08 3.897e-08 -7.364 -7.409 -0.045 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -11.23 -6.63 4.59 MgCl2:6H2O + Brucite -5.80 -16.68 -10.88 Mg(OH)2 + H2O(g) -1.50 -0.00 1.50 H2O + MgCl2_2H2O -21.19 -6.63 14.56 MgCl2:2H2O + MgCl2_4H2O -13.61 -6.63 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 6. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.006e-02 2.006e-02 + Mg 1.003e-02 1.003e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.864 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 2205 + Density (g/cm³) = 0.99785 + Volume (L) = 1.00312 + Viscosity (mPa s) = 0.89595 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.009e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.839e-18 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.887e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (28 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.90788 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.600e-07 1.369e-07 -6.796 -6.864 -0.068 0.00 + OH- 9.045e-08 7.388e-08 -7.044 -7.131 -0.088 -3.94 + H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07 +Cl 2.006e-02 + Cl- 2.006e-02 1.698e-02 -1.698 -1.770 -0.072 18.21 +Mg 1.003e-02 + Mg+2 1.003e-02 5.417e-03 -1.999 -2.266 -0.268 -21.43 + MgOH+ 6.960e-08 6.139e-08 -7.157 -7.212 -0.055 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -10.40 -5.81 4.59 MgCl2:6H2O + Brucite -5.65 -16.53 -10.88 Mg(OH)2 + H2O(g) -1.50 -0.00 1.50 H2O + MgCl2_2H2O -20.36 -5.81 14.56 MgCl2:2H2O + MgCl2_4H2O -12.79 -5.81 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 7. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.515e-02 4.515e-02 + Mg 2.258e-02 2.258e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.516 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 4696 + Density (g/cm³) = 0.99884 + Volume (L) = 1.00331 + Viscosity (mPa s) = 0.90177 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 6.772e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.000e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = 4.046e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 8 (36 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.88483 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.495e-07 3.321e-07 -6.347 -6.479 -0.131 -3.82 + H+ 3.719e-08 3.045e-08 -7.430 -7.516 -0.087 0.00 + H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000 18.07 +Cl 4.515e-02 + Cl- 4.515e-02 3.590e-02 -1.345 -1.445 -0.100 18.29 +Mg 2.258e-02 + Mg+2 2.257e-02 1.001e-02 -1.646 -1.999 -0.353 -21.24 + MgOH+ 5.877e-07 5.099e-07 -6.231 -6.293 -0.062 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -9.48 -4.89 4.59 MgCl2:6H2O + Brucite -4.08 -14.96 -10.88 Mg(OH)2 + H2O(g) -1.50 -0.00 1.50 H2O + MgCl2_2H2O -19.45 -4.89 14.56 MgCl2:2H2O + MgCl2_4H2O -11.87 -4.89 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 8. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.062e-01 1.062e-01 + Mg 5.310e-02 5.310e-02 + +----------------------------Description of solution---------------------------- + + pH = 5.796 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 10259 + Density (g/cm³) = 1.00124 + Volume (L) = 1.00381 + Viscosity (mPa s) = 0.91505 + Activity of water = 0.998 + Ionic strength (mol/kgw) = 1.593e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.000e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -6.869e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 (43 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.86618 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.031e-06 1.601e-06 -5.692 -5.796 -0.103 0.00 + OH- 1.001e-08 6.306e-09 -8.000 -8.200 -0.201 -3.59 + H2O 5.551e+01 9.975e-01 1.744 -0.001 0.000 18.07 +Cl 1.062e-01 + Cl- 1.062e-01 7.794e-02 -0.974 -1.108 -0.134 18.41 +Mg 5.310e-02 + Mg+2 5.310e-02 1.895e-02 -1.275 -1.722 -0.447 -21.00 + MgOH+ 2.096e-08 1.833e-08 -7.679 -7.737 -0.058 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -8.54 -3.95 4.59 MgCl2:6H2O + Brucite -7.24 -18.12 -10.88 Mg(OH)2 + H2O(g) -1.50 -0.00 1.50 H2O + MgCl2_2H2O -18.50 -3.94 14.56 MgCl2:2H2O + MgCl2_4H2O -10.92 -3.94 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 9. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.464e-01 1.464e-01 + Mg 7.320e-02 7.320e-02 + +----------------------------Description of solution---------------------------- + + pH = 5.502 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 13687 + Density (g/cm³) = 1.00282 + Volume (L) = 1.00414 + Viscosity (mPa s) = 0.92352 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 2.196e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -4.000e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.368e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 (50 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.86258 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 4.019e-06 3.147e-06 -5.396 -5.502 -0.106 0.00 + OH- 5.508e-09 3.205e-09 -8.259 -8.494 -0.235 -3.46 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +Cl 1.464e-01 + Cl- 1.464e-01 1.039e-01 -0.834 -0.983 -0.149 18.48 +Mg 7.320e-02 + Mg+2 7.320e-02 2.424e-02 -1.135 -1.616 -0.480 -20.89 + MgOH+ 1.344e-08 1.191e-08 -7.871 -7.924 -0.052 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -8.18 -3.59 4.59 MgCl2:6H2O + Brucite -7.72 -18.60 -10.88 Mg(OH)2 + H2O(g) -1.50 -0.00 1.50 H2O + MgCl2_2H2O -18.14 -3.59 14.56 MgCl2:2H2O + MgCl2_4H2O -10.57 -3.59 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 10. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.058e-01 2.058e-01 + Mg 1.029e-01 1.029e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.620 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 18518 + Density (g/cm³) = 1.00512 + Volume (L) = 1.00465 + Viscosity (mPa s) = 0.93585 + Activity of water = 0.995 + Ionic strength (mol/kgw) = 3.086e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.440e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.542e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 (57 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.86181 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.059e-07 2.397e-07 -6.514 -6.620 -0.106 0.00 + OH- 7.967e-08 4.202e-08 -7.099 -7.377 -0.278 -3.28 + H2O 5.551e+01 9.952e-01 1.744 -0.002 0.000 18.07 +Cl 2.058e-01 + Cl- 2.058e-01 1.408e-01 -0.687 -0.851 -0.165 18.56 +Mg 1.029e-01 + Mg+2 1.029e-01 3.174e-02 -0.988 -1.498 -0.511 -20.76 + MgOH+ 2.262e-07 2.046e-07 -6.645 -6.689 -0.044 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -7.81 -3.21 4.59 MgCl2:6H2O + Brucite -5.37 -16.25 -10.88 Mg(OH)2 + H2O(g) -1.50 -0.00 1.50 H2O + MgCl2_2H2O -17.76 -3.21 14.56 MgCl2:2H2O + MgCl2_4H2O -10.19 -3.21 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 11. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.076e-01 4.076e-01 + Mg 2.038e-01 2.038e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.510 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 33541 + Density (g/cm³) = 1.01288 + Volume (L) = 1.00644 + Viscosity (mPa s) = 0.97696 + Activity of water = 0.990 + Ionic strength (mol/kgw) = 6.114e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.063e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.753e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 (65 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.87391 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.782e-07 3.091e-07 -6.422 -6.510 -0.088 0.00 + OH- 7.918e-08 3.244e-08 -7.101 -7.489 -0.388 -2.73 + H2O 5.551e+01 9.904e-01 1.744 -0.004 0.000 18.07 +Cl 4.076e-01 + Cl- 4.076e-01 2.590e-01 -0.390 -0.587 -0.197 18.76 +Mg 2.038e-01 + Mg+2 2.038e-01 5.748e-02 -0.691 -1.240 -0.550 -20.46 + MgOH+ 2.990e-07 2.860e-07 -6.524 -6.544 -0.019 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -7.03 -2.44 4.59 MgCl2:6H2O + Brucite -5.34 -16.22 -10.88 Mg(OH)2 + H2O(g) -1.51 -0.00 1.50 H2O + MgCl2_2H2O -16.98 -2.42 14.56 MgCl2:2H2O + MgCl2_4H2O -9.41 -2.43 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 12. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 6.101e-01 6.101e-01 + Mg 3.050e-01 3.050e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.424 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 47075 + Density (g/cm³) = 1.02054 + Volume (L) = 1.00833 + Viscosity (mPa s) = 1.01772 + Activity of water = 0.985 + Ionic strength (mol/kgw) = 9.151e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.432e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = -9.485e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 (73 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.89427 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 4.318e-07 3.771e-07 -6.365 -6.424 -0.059 0.00 + OH- 7.824e-08 2.645e-08 -7.107 -7.578 -0.471 -2.24 + H2O 5.551e+01 9.854e-01 1.744 -0.006 0.000 18.07 +Cl 6.101e-01 + Cl- 6.101e-01 3.719e-01 -0.215 -0.430 -0.215 18.91 +Mg 3.050e-01 + Mg+2 3.050e-01 8.628e-02 -0.516 -1.064 -0.548 -20.24 + MgOH+ 3.536e-07 3.500e-07 -6.451 -6.456 -0.004 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -6.55 -1.96 4.59 MgCl2:6H2O + Brucite -5.34 -16.22 -10.88 Mg(OH)2 + H2O(g) -1.51 -0.01 1.50 H2O + MgCl2_2H2O -16.49 -1.94 14.56 MgCl2:2H2O + MgCl2_4H2O -8.93 -1.95 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 13. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.277e-01 8.277e-01 + Mg 4.139e-01 4.139e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.340 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 60333 + Density (g/cm³) = 1.02867 + Volume (L) = 1.01044 + Viscosity (mPa s) = 1.06153 + Activity of water = 0.980 + Ionic strength (mol/kgw) = 1.242e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.179e-14 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.333e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 (81 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92057 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 4.813e-07 4.567e-07 -6.318 -6.340 -0.023 0.00 + OH- 7.629e-08 2.171e-08 -7.118 -7.663 -0.546 -1.73 + H2O 5.551e+01 9.796e-01 1.744 -0.009 0.000 18.07 +Cl 8.277e-01 + Cl- 8.277e-01 4.905e-01 -0.082 -0.309 -0.227 19.04 +Mg 4.139e-01 + Mg+2 4.139e-01 1.230e-01 -0.383 -0.910 -0.527 -20.03 + MgOH+ 4.050e-07 4.096e-07 -6.393 -6.388 0.005 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -6.18 -1.58 4.59 MgCl2:6H2O + Brucite -5.36 -16.24 -10.88 Mg(OH)2 + H2O(g) -1.51 -0.01 1.50 H2O + MgCl2_2H2O -16.10 -1.55 14.56 MgCl2:2H2O + MgCl2_4H2O -8.54 -1.56 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 14. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.021e+00 1.021e+00 + Mg 5.103e-01 5.103e-01 + +----------------------------Description of solution---------------------------- + + pH = 8.155 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 71142 + Density (g/cm³) = 1.03578 + Volume (L) = 1.01237 + Viscosity (mPa s) = 1.10059 + Activity of water = 0.974 + Ionic strength (mol/kgw) = 1.531e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.000e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.313e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 10 (91 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.94668 + Density of water = 0.99704 + Total H = 1.110125e+02 + Total O = 5.550626e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 5.664e-06 1.409e-06 -5.247 -5.851 -0.604 -1.30 + H+ 6.805e-09 7.000e-09 -8.167 -8.155 0.012 0.00 + H2O 5.551e+01 9.742e-01 1.744 -0.011 0.000 18.07 +Cl 1.021e+00 + Cl- 1.021e+00 5.949e-01 0.009 -0.226 -0.234 19.15 +Mg 5.103e-01 + Mg+2 5.103e-01 1.625e-01 -0.292 -0.789 -0.497 -19.87 + MgOH+ 3.434e-05 3.512e-05 -4.464 -4.455 0.010 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -5.90 -1.31 4.59 MgCl2:6H2O + Brucite -1.61 -12.49 -10.88 Mg(OH)2 + H2O(g) -1.51 -0.01 1.50 H2O + MgCl2_2H2O -15.82 -1.26 14.56 MgCl2:2H2O + MgCl2_4H2O -8.26 -1.29 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 15. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.235e+00 1.235e+00 + Mg 6.172e-01 6.172e-01 + +----------------------------Description of solution---------------------------- + + pH = 4.645 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 82223 + Density (g/cm³) = 1.04356 + Volume (L) = 1.01457 + Viscosity (mPa s) = 1.14445 + Activity of water = 0.968 + Ionic strength (mol/kgw) = 1.852e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.000e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.744e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 12 (103 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.97823 + Density of water = 0.99704 + Total H = 1.110125e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.002e-05 2.263e-05 -4.699 -4.645 0.053 0.00 + OH- 1.994e-09 4.329e-10 -8.700 -9.364 -0.663 -0.84 + H2O 5.551e+01 9.679e-01 1.744 -0.014 0.000 18.07 +Cl 1.235e+00 + Cl- 1.235e+00 7.111e-01 0.091 -0.148 -0.240 19.25 +Mg 6.172e-01 + Mg+2 6.172e-01 2.166e-01 -0.210 -0.664 -0.455 -19.69 + MgOH+ 1.397e-08 1.438e-08 -7.855 -7.842 0.013 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -5.64 -1.05 4.59 MgCl2:6H2O + Brucite -8.51 -19.39 -10.88 Mg(OH)2 + H2O(g) -1.52 -0.01 1.50 H2O + MgCl2_2H2O -15.55 -0.99 14.56 MgCl2:2H2O + MgCl2_4H2O -8.00 -1.02 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 16. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.435e+00 1.435e+00 + Mg 7.174e-01 7.174e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.124 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 91801 + Density (g/cm³) = 1.05076 + Volume (L) = 1.01669 + Viscosity (mPa s) = 1.18625 + Activity of water = 0.962 + Ionic strength (mol/kgw) = 2.152e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.282e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.237e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 9 (112 overall) + Gamma iterations = 4 + Osmotic coefficient = 1.00990 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.054e-07 7.509e-07 -6.218 -6.124 0.094 0.00 + OH- 6.717e-08 1.296e-08 -7.173 -7.887 -0.715 -0.41 + H2O 5.551e+01 9.616e-01 1.744 -0.017 0.000 18.07 +Cl 1.435e+00 + Cl- 1.435e+00 8.207e-01 0.157 -0.086 -0.243 19.34 +Mg 7.174e-01 + Mg+2 7.173e-01 2.798e-01 -0.144 -0.553 -0.409 -19.54 + MgOH+ 5.382e-07 5.562e-07 -6.269 -6.255 0.014 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -5.42 -0.83 4.59 MgCl2:6H2O + Brucite -5.45 -16.33 -10.88 Mg(OH)2 + H2O(g) -1.52 -0.02 1.50 H2O + MgCl2_2H2O -15.32 -0.76 14.56 MgCl2:2H2O + MgCl2_4H2O -7.77 -0.79 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 17. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.651e+00 1.651e+00 + Mg 8.255e-01 8.255e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.049 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 101349 + Density (g/cm³) = 1.05844 + Volume (L) = 1.01904 + Viscosity (mPa s) = 1.23247 + Activity of water = 0.954 + Ionic strength (mol/kgw) = 2.476e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.680e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 5.795e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 9 (121 overall) + Gamma iterations = 4 + Osmotic coefficient = 1.04616 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.490e-07 8.929e-07 -6.188 -6.049 0.139 0.00 + OH- 6.320e-08 1.082e-08 -7.199 -7.966 -0.767 0.05 + H2O 5.551e+01 9.544e-01 1.744 -0.020 0.000 18.07 +Cl 1.651e+00 + Cl- 1.651e+00 9.409e-01 0.218 -0.026 -0.244 19.42 +Mg 8.255e-01 + Mg+2 8.254e-01 3.659e-01 -0.083 -0.437 -0.353 -19.38 + MgOH+ 5.858e-07 6.071e-07 -6.232 -6.217 0.015 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -5.20 -0.61 4.59 MgCl2:6H2O + Brucite -5.49 -16.37 -10.88 Mg(OH)2 + H2O(g) -1.52 -0.02 1.50 H2O + MgCl2_2H2O -15.09 -0.53 14.56 MgCl2:2H2O + MgCl2_4H2O -7.55 -0.57 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 18. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.883e+00 1.883e+00 + Mg 9.415e-01 9.415e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.427 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 110730 + Density (g/cm³) = 1.06659 + Volume (L) = 1.02161 + Viscosity (mPa s) = 1.28366 + Activity of water = 0.946 + Ionic strength (mol/kgw) = 2.824e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.000e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = 9.906e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 8 (129 overall) + Gamma iterations = 4 + Osmotic coefficient = 1.08719 + Density of water = 0.99704 + Total H = 1.110125e+02 + Total O = 5.550624e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.690e-06 2.560e-07 -5.772 -6.592 -0.820 0.53 + H+ 2.424e-08 3.741e-08 -7.615 -7.427 0.188 0.00 + H2O 5.551e+01 9.462e-01 1.744 -0.024 0.000 18.07 +Cl 1.883e+00 + Cl- 1.883e+00 1.072e+00 0.275 0.030 -0.245 19.51 +Mg 9.415e-01 + Mg+2 9.415e-01 4.852e-01 -0.026 -0.314 -0.288 -19.21 + MgOH+ 1.833e-05 1.905e-05 -4.737 -4.720 0.017 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -4.99 -0.40 4.59 MgCl2:6H2O + Brucite -2.62 -13.50 -10.88 Mg(OH)2 + H2O(g) -1.53 -0.02 1.50 H2O + MgCl2_2H2O -14.86 -0.30 14.56 MgCl2:2H2O + MgCl2_4H2O -7.33 -0.35 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 19. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.047e+00 2.047e+00 + Mg 1.023e+00 1.023e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.775 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 116843 + Density (g/cm³) = 1.07227 + Volume (L) = 1.02347 + Viscosity (mPa s) = 1.32098 + Activity of water = 0.940 + Ionic strength (mol/kgw) = 3.070e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.000e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.426e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 12 (141 overall) + Gamma iterations = 4 + Osmotic coefficient = 1.11738 + Density of water = 0.99704 + Total H = 1.110125e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.000e-04 1.677e-04 -4.000 -3.775 0.225 0.00 + OH- 4.070e-10 5.674e-11 -9.390 -10.246 -0.856 0.86 + H2O 5.551e+01 9.401e-01 1.744 -0.027 0.000 18.07 +Cl 2.047e+00 + Cl- 2.047e+00 1.167e+00 0.311 0.067 -0.244 19.56 +Mg 1.023e+00 + Mg+2 1.023e+00 5.910e-01 0.010 -0.228 -0.238 -19.09 + MgOH+ 4.939e-09 5.143e-09 -8.306 -8.289 0.018 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -4.85 -0.26 4.59 MgCl2:6H2O + Brucite -9.84 -20.72 -10.88 Mg(OH)2 + H2O(g) -1.53 -0.03 1.50 H2O + MgCl2_2H2O -14.70 -0.15 14.56 MgCl2:2H2O + MgCl2_4H2O -7.18 -0.20 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 20. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.136e+00 3.136e+00 + Mg 1.568e+00 1.568e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.537 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 147308 + Density (g/cm³) = 1.10876 + Volume (L) = 1.03657 + Viscosity (mPa s) = 1.60512 + Activity of water = 0.893 + Ionic strength (mol/kgw) = 4.704e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.000e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.700e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 12 (153 overall) + Gamma iterations = 4 + Osmotic coefficient = 1.33778 + Density of water = 0.99704 + Total H = 1.110125e+02 + Total O = 5.550632e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.713e-06 3.108e-07 -5.430 -6.507 -1.077 3.04 + H+ 9.669e-09 2.907e-08 -8.015 -7.537 0.478 0.00 + H2O 5.551e+01 8.928e-01 1.744 -0.049 0.000 18.07 +Cl 3.136e+00 + Cl- 3.136e+00 1.843e+00 0.496 0.266 -0.231 19.89 +Mg 1.568e+00 + Mg+2 1.568e+00 2.180e+00 0.195 0.338 0.143 -18.34 + MgOH+ 9.630e-05 1.039e-04 -4.016 -3.983 0.033 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -4.02 0.57 4.59 MgCl2:6H2O + Brucite -1.80 -12.68 -10.88 Mg(OH)2 + H2O(g) -1.55 -0.05 1.50 H2O + MgCl2_2H2O -13.79 0.77 14.56 MgCl2:2H2O + MgCl2_4H2O -6.31 0.67 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 21. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.176e+00 4.176e+00 + Mg 2.088e+00 2.088e+00 + +----------------------------Description of solution---------------------------- + + pH = 5.160 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 161437 + Density (g/cm³) = 1.14152 + Volume (L) = 1.05017 + Viscosity (mPa s) = 1.96543 + Activity of water = 0.837 + Ionic strength (mol/kgw) = 6.264e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 9.103e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 4.008e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 12 (165 overall) + Gamma iterations = 5 + Osmotic coefficient = 1.57197 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.270e-06 6.918e-06 -5.896 -5.160 0.736 0.00 + OH- 2.299e-08 1.225e-09 -7.638 -8.912 -1.273 5.05 + H2O 5.551e+01 8.375e-01 1.744 -0.077 0.000 18.07 +Cl 4.176e+00 + Cl- 4.176e+00 2.582e+00 0.621 0.412 -0.209 20.13 +Mg 2.088e+00 + Mg+2 2.088e+00 7.774e+00 0.320 0.891 0.571 -17.66 + MgOH+ 1.247e-06 1.461e-06 -5.904 -5.835 0.069 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -3.34 1.25 4.59 MgCl2:6H2O + Brucite -6.05 -16.93 -10.88 Mg(OH)2 + H2O(g) -1.58 -0.08 1.50 H2O + MgCl2_2H2O -13.00 1.56 14.56 MgCl2:2H2O + MgCl2_4H2O -5.57 1.41 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 22. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.397e+00 5.397e+00 + Mg 2.699e+00 2.699e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.502 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 162674 + Density (g/cm³) = 1.17755 + Volume (L) = 1.06742 + Viscosity (mPa s) = 2.56321 + Activity of water = 0.762 + Ionic strength (mol/kgw) = 8.096e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.000e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.247e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 11 (176 overall) + Gamma iterations = 5 + Osmotic coefficient = 1.86775 + Density of water = 0.99704 + Total H = 1.110125e+02 + Total O = 5.550632e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.692e-07 2.449e-08 -6.114 -7.611 -1.497 7.37 + H+ 2.782e-08 3.147e-07 -7.556 -6.502 1.053 0.00 + H2O 5.551e+01 7.615e-01 1.744 -0.118 0.000 18.07 +Cl 5.397e+00 + Cl- 5.397e+00 3.588e+00 0.732 0.555 -0.177 20.38 +Mg 2.699e+00 + Mg+2 2.699e+00 3.652e+01 0.431 1.563 1.131 -16.87 + MgOH+ 9.926e-05 1.372e-04 -4.003 -3.863 0.141 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -2.63 1.96 4.59 MgCl2:6H2O + Brucite -2.78 -13.66 -10.88 Mg(OH)2 + H2O(g) -1.62 -0.12 1.50 H2O + MgCl2_2H2O -12.12 2.44 14.56 MgCl2:2H2O + MgCl2_4H2O -4.78 2.20 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 23. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 6.488e+00 6.488e+00 + Mg 3.244e+00 3.244e+00 + +----------------------------Description of solution---------------------------- + + pH = 4.336 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 153948 + Density (g/cm³) = 1.20754 + Volume (L) = 1.08393 + Viscosity (mPa s) = 3.32173 + Activity of water = 0.686 + Ionic strength (mol/kgw) = 9.733e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.737e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.333e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 15 (191 overall) + Gamma iterations = 6 + Osmotic coefficient = 2.14651 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.081e-06 4.618e-05 -5.682 -4.336 1.346 0.00 + OH- 7.458e-09 1.504e-10 -8.127 -9.823 -1.695 9.41 + H2O 5.551e+01 6.864e-01 1.744 -0.163 0.000 18.07 +Cl 6.488e+00 + Cl- 6.488e+00 4.626e+00 0.812 0.665 -0.147 20.56 +Mg 3.244e+00 + Mg+2 3.244e+00 1.532e+02 0.511 2.185 1.674 -16.17 + MgOH+ 2.073e-06 3.534e-06 -5.683 -5.452 0.232 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -2.06 2.54 4.59 MgCl2:6H2O + Brucite -6.58 -17.46 -10.88 Mg(OH)2 + H2O(g) -1.67 -0.16 1.50 H2O + MgCl2_2H2O -11.37 3.19 14.56 MgCl2:2H2O + MgCl2_4H2O -4.12 2.86 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 24. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 7.720e+00 7.720e+00 + Mg 3.860e+00 3.860e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.899 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 138191 + Density (g/cm³) = 1.23897 + Volume (L) = 1.10374 + Viscosity (mPa s) = 4.51815 + Activity of water = 0.597 + Ionic strength (mol/kgw) = 1.158e+01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.364e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.336e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 18 (209 overall) + Gamma iterations = 7 + Osmotic coefficient = 2.47464 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.604e-06 1.261e-04 -5.584 -3.899 1.685 0.00 + OH- 3.986e-09 4.788e-11 -8.400 -10.320 -1.920 11.69 + H2O 5.551e+01 5.968e-01 1.744 -0.224 0.000 18.07 +Cl 7.720e+00 + Cl- 7.720e+00 5.966e+00 0.888 0.776 -0.112 20.75 +Mg 3.860e+00 + Mg+2 3.860e+00 8.196e+02 0.587 2.914 2.327 -15.39 + MgOH+ 2.600e-06 6.019e-06 -5.585 -5.220 0.365 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -1.47 3.12 4.59 MgCl2:6H2O + Brucite -6.85 -17.73 -10.88 Mg(OH)2 + H2O(g) -1.73 -0.22 1.50 H2O + MgCl2_2H2O -10.54 4.02 14.56 MgCl2:2H2O + MgCl2_4H2O -3.41 3.57 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 25. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 9.006e+00 9.006e+00 + Mg 4.503e+00 4.503e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.447 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 119646 + Density (g/cm³) = 1.26916 + Volume (L) = 1.12574 + Viscosity (mPa s) = 6.26185 + Activity of water = 0.502 + Ionic strength (mol/kgw) = 1.351e+01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.064e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = 7.682e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 22 (231 overall) + Gamma iterations = 8 + Osmotic coefficient = 2.83094 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.203e-06 3.572e-04 -5.494 -3.447 2.047 0.00 + OH- 2.049e-09 1.423e-11 -8.688 -10.847 -2.158 14.06 + H2O 5.551e+01 5.021e-01 1.744 -0.299 0.000 18.07 +Cl 9.006e+00 + Cl- 9.006e+00 7.565e+00 0.955 0.879 -0.076 20.92 +Mg 4.503e+00 + Mg+2 4.503e+00 1.000e+03 0.654 3.703 3.050 -14.58 + MgOH+ 3.201e-06 1.102e-05 -5.495 -4.958 0.537 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -0.93 3.67 4.59 MgCl2:6H2O + Brucite -7.11 -17.99 -10.88 Mg(OH)2 + H2O(g) -1.80 -0.30 1.50 H2O + MgCl2_2H2O -9.69 4.86 14.56 MgCl2:2H2O + MgCl2_4H2O -2.71 4.26 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 26. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.034e+01 1.034e+01 + Mg 5.168e+00 5.168e+00 + +----------------------------Description of solution---------------------------- + + pH = 1.270 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 101309 + Density (g/cm³) = 1.29762 + Volume (L) = 1.14983 + Viscosity (mPa s) = 8.72666 + Activity of water = 0.408 + Ionic strength (mol/kgw) = 1.550e+01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.000e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.069e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 25 (256 overall) + Gamma iterations = 9 + Osmotic coefficient = 3.21231 + Density of water = 0.99704 + Total H = 1.110126e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.001e-04 5.374e-02 -3.699 -1.270 2.429 0.00 + OH- 1.970e-11 7.679e-14 -10.706 -13.115 -2.409 16.48 + H2O 5.551e+01 4.077e-01 1.744 -0.390 0.000 18.07 +Cl 1.034e+01 + Cl- 1.034e+01 9.432e+00 1.014 0.975 -0.040 21.08 +Mg 5.168e+00 + Mg+2 5.168e+00 1.000e+03 0.713 4.550 3.836 -13.75 + MgOH+ 7.428e-08 4.177e-07 -7.129 -6.379 0.750 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -0.43 4.16 4.59 MgCl2:6H2O + Brucite -10.80 -21.68 -10.88 Mg(OH)2 + H2O(g) -1.89 -0.39 1.50 H2O + MgCl2_2H2O -8.84 5.72 14.56 MgCl2:2H2O + MgCl2_4H2O -2.04 4.94 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 27. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.183e+01 1.183e+01 + Mg 5.913e+00 5.913e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.474 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 83382 + Density (g/cm³) = 1.32634 + Volume (L) = 1.17842 + Viscosity (mPa s) = 12.47379 + Activity of water = 0.311 + Ionic strength (mol/kgw) = 1.774e+01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.521e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.795e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 29 (285 overall) + Gamma iterations = 10 + Osmotic coefficient = 3.65467 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 4.587e-06 3.360e-03 -5.338 -2.474 2.865 0.00 + OH- 4.656e-10 9.368e-13 -9.332 -12.028 -2.696 19.17 + H2O 5.551e+01 3.110e-01 1.744 -0.507 0.000 18.07 +Cl 1.183e+01 + Cl- 1.183e+01 1.177e+01 1.073 1.071 -0.002 21.25 +Mg 5.913e+00 + Mg+2 5.913e+00 1.000e+03 0.772 5.535 4.763 -12.82 + MgOH+ 4.586e-06 4.921e-05 -5.339 -4.308 1.031 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite 0.04 4.63 4.59 MgCl2:6H2O + Brucite -7.64 -18.52 -10.88 Mg(OH)2 + H2O(g) -2.01 -0.51 1.50 H2O + MgCl2_2H2O -7.89 6.66 14.56 MgCl2:2H2O + MgCl2_4H2O -1.33 5.65 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 4. +------------------------------------ + + SOLUTION_SPREAD + units mol/kgw + number Ca Cl pH # SC + 1 0.000076 0.000152 7 charge # 131.45 + 2 0.000755 0.00151 7 charge # 128.81 + 3 0.00755 0.0151 7 charge # 118.68 + 4 0.05 0.1 7 charge # 149.60 + 5 0.0755 0.151 7 charge # 432.52 + 6 0.1 0.2 7 charge # 51.20 + 7 0.3773 0.7546 7 charge # 25.42 + 8 0.5 1 7 charge # 77.52 + 9 1 2 7 charge # 65.15 + 10 2 4 7 charge # 47.63 + 11 3 6 7 charge # 34.10 + 12 4 8 7 charge # 23.68 + 13 6 12 7 charge # 10.46 + USER_GRAPH + -headings CaCl2 + 10 DATA 131.45, 128.81, 118.68, 102.40, 99.07, 95.90, 86.55, 77.52, 65.15, 47.63, 34.10, 23.68, 10.46 + 20 dim EC_meas(50) : for i = 1 to cell_no : READ EC_meas(i) : next i + 30 plot_xy tot("Ca"), EC_meas(cell_no) , line_width = 0 + 40 plot_xy tot("Ca"), SC / tot("Cl") / 1e3, symbol = None, color = Orange + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 7.600e-05 7.600e-05 + Cl 1.520e-04 1.520e-04 + +----------------------------Description of solution---------------------------- + + pH = 6.997 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 20 + Density (g/cm³) = 0.99705 + Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89022 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.281e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.110e-20 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.294e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Gamma iterations = 2 + Osmotic coefficient = 0.98849 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.024e-07 1.006e-07 -6.990 -6.997 -0.008 0.00 + OH- 1.024e-07 1.006e-07 -6.990 -6.997 -0.008 -4.12 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Ca 7.600e-05 + Ca+2 7.600e-05 7.088e-05 -4.119 -4.149 -0.030 -18.20 +Cl 1.520e-04 + Cl- 1.520e-04 1.494e-04 -3.818 -3.826 -0.008 18.06 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Portlandite -12.95 -18.14 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 7.550e-04 7.550e-04 + Cl 1.510e-03 1.510e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.996 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 193 + Density (g/cm³) = 0.99711 + Volume (L) = 1.00298 + Viscosity (mPa s) = 0.89077 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.265e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.044e-19 + Temperature (°C) = 25.00 + Electrical balance (eq) = 8.008e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 (6 overall) + Gamma iterations = 2 + Osmotic coefficient = 0.96591 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.066e-07 1.003e-07 -6.972 -6.999 -0.027 -4.09 + H+ 1.066e-07 1.009e-07 -6.972 -6.996 -0.024 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Ca 7.550e-04 + Ca+2 7.550e-04 6.113e-04 -3.122 -3.214 -0.092 -18.09 +Cl 1.510e-03 + Cl- 1.510e-03 1.432e-03 -2.821 -2.844 -0.023 18.09 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Portlandite -12.02 -17.21 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 3. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 7.550e-03 7.550e-03 + Cl 1.510e-02 1.510e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.985 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 1779 + Density (g/cm³) = 0.99774 + Volume (L) = 1.00311 + Viscosity (mPa s) = 0.89378 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.265e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.830e-18 + Temperature (°C) = 25.00 + Electrical balance (eq) = 7.116e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (11 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.91353 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.198e-07 9.775e-08 -6.922 -7.010 -0.088 -3.97 + H+ 1.198e-07 1.035e-07 -6.922 -6.985 -0.063 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 +Ca 7.550e-03 + Ca+2 7.550e-03 4.251e-03 -2.122 -2.371 -0.249 -17.79 +Cl 1.510e-02 + Cl- 1.510e-02 1.302e-02 -1.821 -1.885 -0.064 18.19 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Portlandite -11.20 -16.39 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 4. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 5.000e-02 5.000e-02 + Cl 1.000e-01 1.000e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.940 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 10333 + Density (g/cm³) = 1.00160 + Volume (L) = 1.00394 + Viscosity (mPa s) = 0.90796 + Activity of water = 0.998 + Ionic strength (mol/kgw) = 1.500e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.442e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = 7.402e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (16 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.86292 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.470e-07 8.786e-08 -6.833 -7.056 -0.224 -3.61 + H+ 1.470e-07 1.149e-07 -6.833 -6.940 -0.107 0.00 + H2O 5.551e+01 9.977e-01 1.744 -0.001 0.000 18.07 +Ca 5.000e-02 + Ca+2 5.000e-02 1.734e-02 -1.301 -1.761 -0.460 -17.31 +Cl 1.000e-01 + Cl- 1.000e-01 7.383e-02 -1.000 -1.132 -0.132 18.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Portlandite -10.68 -15.87 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 5. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 7.550e-02 7.550e-02 + Cl 1.510e-01 1.510e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.918 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 15020 + Density (g/cm³) = 1.00390 + Volume (L) = 1.00446 + Viscosity (mPa s) = 0.91586 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 2.265e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.070e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.215e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (21 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.85698 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.564e-07 8.343e-08 -6.806 -7.079 -0.273 -3.44 + H+ 1.564e-07 1.209e-07 -6.806 -6.918 -0.112 0.00 + H2O 5.551e+01 9.965e-01 1.744 -0.002 0.000 18.07 +Ca 7.550e-02 + Ca+2 7.550e-02 2.354e-02 -1.122 -1.628 -0.506 -17.17 +Cl 1.510e-01 + Cl- 1.510e-01 1.068e-01 -0.821 -0.971 -0.150 18.48 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Portlandite -10.60 -15.79 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 6. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.000e-01 1.000e-01 + Cl 2.000e-01 2.000e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.898 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 19339 + Density (g/cm³) = 1.00610 + Volume (L) = 1.00497 + Viscosity (mPa s) = 0.92331 + Activity of water = 0.995 + Ionic strength (mol/kgw) = 3.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.001e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.701e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (26 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.85512 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.639e-07 7.970e-08 -6.786 -7.099 -0.313 -3.29 + H+ 1.639e-07 1.264e-07 -6.786 -6.898 -0.113 0.00 + H2O 5.551e+01 9.954e-01 1.744 -0.002 0.000 18.07 +Ca 1.000e-01 + Ca+2 1.000e-01 2.916e-02 -1.000 -1.535 -0.535 -17.06 +Cl 2.000e-01 + Cl- 2.000e-01 1.373e-01 -0.699 -0.862 -0.163 18.55 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Portlandite -10.54 -15.73 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 7. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 3.773e-01 3.773e-01 + Cl 7.546e-01 7.546e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.725 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 61546 + Density (g/cm³) = 1.03042 + Volume (L) = 1.01112 + Viscosity (mPa s) = 1.00469 + Activity of water = 0.982 + Ionic strength (mol/kgw) = 1.132e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.138e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = 6.741e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (31 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.88979 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.134e-07 5.282e-08 -6.671 -7.277 -0.606 -1.90 + H+ 2.134e-07 1.882e-07 -6.671 -6.725 -0.055 0.00 + H2O 5.551e+01 9.820e-01 1.744 -0.008 0.000 18.07 +Ca 3.773e-01 + Ca+2 3.773e-01 9.398e-02 -0.423 -1.027 -0.604 -16.39 +Cl 7.546e-01 + Cl- 7.546e-01 4.508e-01 -0.122 -0.346 -0.224 19.00 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Portlandite -10.39 -15.58 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 8. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 5.000e-01 5.000e-01 + Cl 1.000e+00 1.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.660 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 77624 + Density (g/cm³) = 1.04091 + Volume (L) = 1.01401 + Viscosity (mPa s) = 1.04053 + Activity of water = 0.976 + Ionic strength (mol/kgw) = 1.500e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.861e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = 7.539e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (36 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.91531 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.272e-07 4.517e-08 -6.644 -7.345 -0.702 -1.35 + H+ 2.272e-07 2.186e-07 -6.644 -6.660 -0.017 0.00 + H2O 5.551e+01 9.756e-01 1.744 -0.011 0.000 18.07 +Ca 5.000e-01 + Ca+2 5.000e-01 1.296e-01 -0.301 -0.887 -0.586 -16.19 +Cl 1.000e+00 + Cl- 1.000e+00 5.838e-01 0.000 -0.234 -0.234 19.14 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Portlandite -10.39 -15.58 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 9. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.000e+00 1.000e+00 + Cl 2.000e+00 2.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.415 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 131468 + Density (g/cm³) = 1.08222 + Volume (L) = 1.02658 + Viscosity (mPa s) = 1.19375 + Activity of water = 0.945 + Ionic strength (mol/kgw) = 3.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 8.947e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.314e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 (43 overall) + Gamma iterations = 4 + Osmotic coefficient = 1.04833 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.649e-07 2.488e-08 -6.577 -7.604 -1.027 0.77 + H+ 2.649e-07 3.844e-07 -6.577 -6.415 0.162 0.00 + H2O 5.551e+01 9.449e-01 1.744 -0.025 0.000 18.07 +Ca 1.000e+00 + Ca+2 1.000e+00 3.817e-01 0.000 -0.418 -0.418 -15.48 +Cl 2.000e+00 + Cl- 2.000e+00 1.140e+00 0.301 0.057 -0.244 19.55 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.02 1.50 H2O + Portlandite -10.44 -15.63 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 10. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 2.000e+00 2.000e+00 + Cl 4.000e+00 4.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 5.946 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 193248 + Density (g/cm³) = 1.15849 + Volume (L) = 1.05480 + Viscosity (mPa s) = 1.59315 + Activity of water = 0.861 + Ionic strength (mol/kgw) = 6.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.183e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = 4.671e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 (50 overall) + Gamma iterations = 5 + Osmotic coefficient = 1.38873 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.061e-07 1.132e-06 -6.514 -5.946 0.568 0.00 + OH- 3.061e-07 7.692e-09 -6.514 -8.114 -1.600 4.71 + H2O 5.551e+01 8.606e-01 1.744 -0.065 0.000 18.07 +Ca 2.000e+00 + Ca+2 2.000e+00 2.743e+00 0.301 0.438 0.137 -14.27 +Cl 4.000e+00 + Cl- 4.000e+00 2.450e+00 0.602 0.389 -0.213 20.09 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.57 -0.07 1.50 H2O + Portlandite -10.60 -15.79 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 11. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 3.000e+00 3.000e+00 + Cl 6.000e+00 6.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 5.473 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 205303 + Density (g/cm³) = 1.22688 + Volume (L) = 1.08646 + Viscosity (mPa s) = 2.24811 + Activity of water = 0.750 + Ionic strength (mol/kgw) = 9.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.695e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 5.346e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 9 (59 overall) + Gamma iterations = 6 + Osmotic coefficient = 1.77138 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.390e-07 2.257e-09 -6.470 -8.646 -2.177 8.50 + H+ 3.390e-07 3.365e-06 -6.470 -5.473 0.997 0.00 + H2O 5.551e+01 7.504e-01 1.744 -0.125 0.000 18.07 +Ca 3.000e+00 + Ca+2 3.000e+00 2.028e+01 0.477 1.307 0.830 -13.13 +Cl 6.000e+00 + Cl- 6.000e+00 4.145e+00 0.778 0.618 -0.161 20.48 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.63 -0.12 1.50 H2O + Portlandite -10.80 -15.99 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 12. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 4.000e+00 4.000e+00 + Cl 8.000e+00 8.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 4.990 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 186406 + Density (g/cm³) = 1.28785 + Volume (L) = 1.12121 + Viscosity (mPa s) = 3.33625 + Activity of water = 0.625 + Ionic strength (mol/kgw) = 1.200e+01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.719e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.573e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 11 (70 overall) + Gamma iterations = 7 + Osmotic coefficient = 2.17154 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.801e-07 6.192e-10 -6.420 -9.208 -2.788 12.21 + H+ 3.801e-07 1.022e-05 -6.420 -4.990 1.430 0.00 + H2O 5.551e+01 6.253e-01 1.744 -0.204 0.000 18.07 +Ca 4.000e+00 + Ca+2 4.000e+00 1.585e+02 0.602 2.200 1.598 -12.02 +Cl 8.000e+00 + Cl- 8.000e+00 6.297e+00 0.903 0.799 -0.104 20.79 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.71 -0.20 1.50 H2O + Portlandite -11.03 -16.22 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 13. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 6.000e+00 6.000e+00 + Cl 1.200e+01 1.200e+01 + +----------------------------Description of solution---------------------------- + + pH = 3.995 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 126158 + Density (g/cm³) = 1.38922 + Volume (L) = 1.19918 + Viscosity (mPa s) = 7.61242 + Activity of water = 0.379 + Ionic strength (mol/kgw) = 1.800e+01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.252e-14 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.054e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 17 (87 overall) + Gamma iterations = 8 + Osmotic coefficient = 2.99405 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 5.292e-07 3.787e-11 -6.276 -10.422 -4.145 19.49 + H+ 5.292e-07 1.012e-04 -6.276 -3.995 2.282 0.00 + H2O 5.551e+01 3.787e-01 1.744 -0.422 0.000 18.07 +Ca 6.000e+00 + Ca+2 6.000e+00 1.000e+03 0.778 4.056 3.278 -9.82 +Cl 1.200e+01 + Cl- 1.200e+01 1.207e+01 1.079 1.082 0.002 21.26 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.92 -0.42 1.50 H2O + Portlandite -11.60 -16.79 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 5. +------------------------------------ + + SOLUTION_SPREAD + units mol/kgw + temp 20 + number K C(4) pH + 1 5.018E-02 5.018E-02 7 charge + 2 1.005E-01 1.005E-01 7 charge + 3 2.038E-01 2.038E-01 7 charge + 4 3.088E-01 3.088E-01 7 charge + 5 4.157E-01 4.157E-01 7 charge + 6 5.254E-01 5.254E-01 7 charge + 7 6.372E-01 6.372E-01 7 charge + 8 7.510E-01 7.510E-01 7 charge + 9 8.680E-01 8.680E-01 7 charge + 10 9.870E-01 9.870E-01 7 charge + 11 1.110E+00 1.110E+00 7 charge + 12 1.362E+00 1.362E+00 7 charge + 13 1.626E+00 1.626E+00 7 charge + 14 1.905E+00 1.905E+00 7 charge + 15 2.198E+00 2.198E+00 7 charge + 16 2.509E+00 2.509E+00 7 charge + 17 2.838E+00 2.838E+00 7 charge + 18 3.187E+00 3.187E+00 7 charge + USER_GRAPH 1 + -detach + USER_GRAPH 2 + -initial_solutions true + -axis_titles "mol/kgw" "Equivalent Conductance / (mS/cm)" + -headings KHCO3 + 10 DATA 91.68, 88.54, 83.42, 79.66, 76.26, 73.84, 71.88, 70.17, 68.44, 66.77, 65.25, 62.06, 58.98, 56.17, 53.70, 51.03, 48.28, 45.50 + 20 dim EC_meas(50) : for i = 1 to cell_no : READ EC_meas(i) : next i + 30 plot_xy tot("C"), EC_meas(cell_no) , line_width = 0 + 40 plot_xy tot("C"), SC / tot("C") / 1e3, symbol = None, color = Red + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 5.018e-02 5.018e-02 + K 5.018e-02 5.018e-02 + +----------------------------Description of solution---------------------------- + + pH = 8.195 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 4661 + Density (g/cm³) = 1.00154 + Volume (L) = 1.00347 + Viscosity (mPa s) = 1.02811 + Activity of water = 0.998 + Ionic strength (mol/kgw) = 5.077e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.018e-02 + Total CO2 (mol/kg) = 5.018e-02 + Temperature (°C) = 20.00 + Electrical balance (eq) = 2.228e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 10 + Gamma iterations = 3 + Osmotic coefficient = 0.93959 + Density of water = 0.99820 + Total H = 1.110614e+02 + Total O = 5.565616e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.295e-06 1.071e-06 -5.888 -5.970 -0.083 -4.10 + H+ 7.975e-09 6.384e-09 -8.098 -8.195 -0.097 0.00 + H2O 5.551e+01 9.983e-01 1.744 -0.001 0.000 18.05 +C(4) 5.018e-02 + HCO3- 4.899e-02 3.984e-02 -1.310 -1.400 -0.090 24.40 + CO2 5.961e-04 5.992e-04 -3.225 -3.222 0.002 34.19 + CO3-2 5.948e-04 2.566e-04 -3.226 -3.591 -0.365 -3.72 +K 5.018e-02 + K+ 5.018e-02 4.103e-02 -1.299 -1.387 -0.087 8.99 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) -1.82 -3.22 -1.41 CO2 + H2O(g) -1.63 -0.00 1.63 H2O + Kalicinite -3.23 -13.17 -9.94 KHCO3 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 1.005e-01 1.005e-01 + K 1.005e-01 1.005e-01 + +----------------------------Description of solution---------------------------- + + pH = 8.141 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 8935 + Density (g/cm³) = 1.00485 + Volume (L) = 1.00517 + Viscosity (mPa s) = 1.03845 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.018e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.005e-01 + Total CO2 (mol/kg) = 1.005e-01 + Temperature (°C) = 20.00 + Electrical balance (eq) = 9.390e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 10 (20 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92517 + Density of water = 0.99820 + Total H = 1.111104e+02 + Total O = 5.580645e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.197e-06 9.433e-07 -5.922 -6.025 -0.104 -3.96 + H+ 9.739e-09 7.233e-09 -8.011 -8.141 -0.129 0.00 + H2O 5.551e+01 9.967e-01 1.744 -0.001 0.000 18.05 +C(4) 1.005e-01 + HCO3- 9.797e-02 7.478e-02 -1.009 -1.126 -0.117 24.65 + CO2 1.263e-03 1.276e-03 -2.898 -2.894 0.004 34.19 + CO3-2 1.262e-03 4.251e-04 -2.899 -3.371 -0.473 -3.32 +K 1.005e-01 + K+ 1.005e-01 7.755e-02 -0.998 -1.110 -0.113 9.07 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) -1.49 -2.89 -1.41 CO2 + H2O(g) -1.64 -0.00 1.63 H2O + Kalicinite -2.68 -12.62 -9.94 KHCO3 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 3. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 2.038e-01 2.038e-01 + K 2.038e-01 2.038e-01 + +----------------------------Description of solution---------------------------- + + pH = 8.075 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 17064 + Density (g/cm³) = 1.01153 + Volume (L) = 1.00872 + Viscosity (mPa s) = 1.06167 + Activity of water = 0.993 + Ionic strength (mol/kgw) = 2.065e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.038e-01 + Total CO2 (mol/kg) = 2.038e-01 + Temperature (°C) = 20.00 + Electrical balance (eq) = 6.110e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 11 (31 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.90996 + Density of water = 0.99820 + Total H = 1.112108e+02 + Total O = 5.611489e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.077e-06 8.084e-07 -5.968 -6.092 -0.125 -3.72 + H+ 1.247e-08 8.411e-09 -7.904 -8.075 -0.171 0.00 + H2O 5.551e+01 9.933e-01 1.744 -0.003 0.000 18.05 +C(4) 2.038e-01 + HCO3- 1.983e-01 1.400e-01 -0.703 -0.854 -0.151 25.03 + CO2 2.732e-03 2.789e-03 -2.564 -2.555 0.009 34.19 + CO3-2 2.730e-03 6.845e-04 -2.564 -3.165 -0.601 -2.73 +K 2.038e-01 + K+ 2.038e-01 1.470e-01 -0.691 -0.833 -0.142 9.17 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) -1.15 -2.55 -1.41 CO2 + H2O(g) -1.64 -0.00 1.63 H2O + Kalicinite -2.13 -12.07 -9.94 KHCO3 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 4. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 3.088e-01 3.088e-01 + K 3.088e-01 3.088e-01 + +----------------------------Description of solution---------------------------- + + pH = 8.031 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 24721 + Density (g/cm³) = 1.01821 + Volume (L) = 1.01241 + Viscosity (mPa s) = 1.08535 + Activity of water = 0.990 + Ionic strength (mol/kgw) = 3.131e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.088e-01 + Total CO2 (mol/kg) = 3.088e-01 + Temperature (°C) = 20.00 + Electrical balance (eq) = 1.941e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 11 (42 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.90096 + Density of water = 0.99820 + Total H = 1.113126e+02 + Total O = 5.642831e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 9.943e-07 7.285e-07 -6.002 -6.138 -0.135 -3.51 + H+ 1.473e-08 9.303e-09 -7.832 -8.031 -0.200 0.00 + H2O 5.551e+01 9.900e-01 1.744 -0.004 0.000 18.05 +C(4) 3.088e-01 + HCO3- 3.002e-01 2.010e-01 -0.523 -0.697 -0.174 25.35 + CO2 4.305e-03 4.442e-03 -2.366 -2.352 0.014 34.19 + CO3-2 4.304e-03 8.882e-04 -2.366 -3.051 -0.685 -2.26 +K 3.088e-01 + K+ 3.088e-01 2.135e-01 -0.510 -0.671 -0.160 9.26 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) -0.95 -2.35 -1.41 CO2 + H2O(g) -1.64 -0.00 1.63 H2O + Kalicinite -1.81 -11.75 -9.94 KHCO3 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 5. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 4.157e-01 4.157e-01 + K 4.157e-01 4.157e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.997 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 32045 + Density (g/cm³) = 1.02488 + Volume (L) = 1.01622 + Viscosity (mPa s) = 1.10903 + Activity of water = 0.987 + Ionic strength (mol/kgw) = 4.217e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.157e-01 + Total CO2 (mol/kg) = 4.157e-01 + Temperature (°C) = 20.00 + Electrical balance (eq) = 4.522e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 11 (53 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.89441 + Density of water = 0.99820 + Total H = 1.114162e+02 + Total O = 5.674736e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 9.283e-07 6.712e-07 -6.032 -6.173 -0.141 -3.31 + H+ 1.678e-08 1.006e-08 -7.775 -7.997 -0.222 0.00 + H2O 5.551e+01 9.867e-01 1.744 -0.006 0.000 18.05 +C(4) 4.157e-01 + HCO3- 4.038e-01 2.592e-01 -0.394 -0.586 -0.192 25.63 + CO2 5.961e-03 6.218e-03 -2.225 -2.206 0.018 34.19 + CO3-2 5.960e-03 1.059e-03 -2.225 -2.975 -0.750 -1.84 +K 4.157e-01 + K+ 4.157e-01 2.786e-01 -0.381 -0.555 -0.174 9.34 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) -0.80 -2.21 -1.41 CO2 + H2O(g) -1.64 -0.01 1.63 H2O + Kalicinite -1.59 -11.53 -9.94 KHCO3 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 6. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 5.254e-01 5.254e-01 + K 5.254e-01 5.254e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.968 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 39150 + Density (g/cm³) = 1.03162 + Volume (L) = 1.02020 + Viscosity (mPa s) = 1.13277 + Activity of water = 0.983 + Ionic strength (mol/kgw) = 5.331e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.254e-01 + Total CO2 (mol/kg) = 5.254e-01 + Temperature (°C) = 20.00 + Electrical balance (eq) = 8.739e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 11 (64 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.88907 + Density of water = 0.99820 + Total H = 1.115224e+02 + Total O = 5.707472e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 8.718e-07 6.260e-07 -6.060 -6.203 -0.144 -3.12 + H+ 1.873e-08 1.075e-08 -7.728 -7.968 -0.241 0.00 + H2O 5.551e+01 9.833e-01 1.744 -0.007 0.000 18.05 +C(4) 5.254e-01 + HCO3- 5.100e-01 3.159e-01 -0.292 -0.500 -0.208 25.90 + CO2 7.702e-03 8.125e-03 -2.113 -2.090 0.023 34.19 + CO3-2 7.701e-03 1.208e-03 -2.113 -2.918 -0.805 -1.45 +K 5.254e-01 + K+ 5.254e-01 3.435e-01 -0.280 -0.464 -0.185 9.41 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) -0.68 -2.09 -1.41 CO2 + H2O(g) -1.64 -0.01 1.63 H2O + Kalicinite -1.41 -11.35 -9.94 KHCO3 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 7. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 6.372e-01 6.372e-01 + K 6.372e-01 6.372e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.943 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 46024 + Density (g/cm³) = 1.03837 + Volume (L) = 1.02432 + Viscosity (mPa s) = 1.15639 + Activity of water = 0.980 + Ionic strength (mol/kgw) = 6.467e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.372e-01 + Total CO2 (mol/kg) = 6.372e-01 + Temperature (°C) = 20.00 + Electrical balance (eq) = 1.488e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 11 (75 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.88445 + Density of water = 0.99820 + Total H = 1.116306e+02 + Total O = 5.740831e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 8.218e-07 5.887e-07 -6.085 -6.230 -0.145 -2.93 + H+ 2.060e-08 1.139e-08 -7.686 -7.943 -0.257 0.00 + H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.05 +C(4) 6.372e-01 + HCO3- 6.182e-01 3.710e-01 -0.209 -0.431 -0.222 26.15 + CO2 9.510e-03 1.015e-02 -2.022 -1.994 0.028 34.19 + CO3-2 9.509e-03 1.339e-03 -2.022 -2.873 -0.851 -1.09 +K 6.372e-01 + K+ 6.372e-01 4.080e-01 -0.196 -0.389 -0.194 9.48 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) -0.59 -1.99 -1.41 CO2 + H2O(g) -1.64 -0.01 1.63 H2O + Kalicinite -1.27 -11.21 -9.94 KHCO3 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 8. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 7.510e-01 7.510e-01 + K 7.510e-01 7.510e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.921 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 52683 + Density (g/cm³) = 1.04512 + Volume (L) = 1.02857 + Viscosity (mPa s) = 1.17983 + Activity of water = 0.976 + Ionic strength (mol/kgw) = 7.624e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.510e-01 + Total CO2 (mol/kg) = 7.510e-01 + Temperature (°C) = 20.00 + Electrical balance (eq) = 2.313e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 11 (86 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.88028 + Density of water = 0.99820 + Total H = 1.117407e+02 + Total O = 5.774784e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.768e-07 5.569e-07 -6.110 -6.254 -0.145 -2.74 + H+ 2.242e-08 1.200e-08 -7.649 -7.921 -0.271 0.00 + H2O 5.551e+01 9.765e-01 1.744 -0.010 0.000 18.05 +C(4) 7.510e-01 + HCO3- 7.283e-01 4.246e-01 -0.138 -0.372 -0.234 26.39 + CO2 1.137e-02 1.228e-02 -1.944 -1.911 0.033 34.19 + CO3-2 1.137e-02 1.455e-03 -1.944 -2.837 -0.893 -0.75 +K 7.510e-01 + K+ 7.510e-01 4.723e-01 -0.124 -0.326 -0.201 9.55 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) -0.50 -1.91 -1.41 CO2 + H2O(g) -1.64 -0.01 1.63 H2O + Kalicinite -1.14 -11.08 -9.94 KHCO3 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 9. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 8.680e-01 8.680e-01 + K 8.680e-01 8.680e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.900 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 59209 + Density (g/cm³) = 1.05195 + Volume (L) = 1.03300 + Viscosity (mPa s) = 1.20331 + Activity of water = 0.973 + Ionic strength (mol/kgw) = 8.813e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 8.680e-01 + Total CO2 (mol/kg) = 8.680e-01 + Temperature (°C) = 20.00 + Electrical balance (eq) = 1.820e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (99 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.87636 + Density of water = 0.99820 + Total H = 1.118538e+02 + Total O = 5.809691e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.352e-07 5.288e-07 -6.134 -6.277 -0.143 -2.55 + H+ 2.423e-08 1.260e-08 -7.616 -7.900 -0.284 0.00 + H2O 5.551e+01 9.730e-01 1.744 -0.012 0.000 18.05 +C(4) 8.680e-01 + HCO3- 8.414e-01 4.776e-01 -0.075 -0.321 -0.246 26.62 + CO2 1.331e-02 1.454e-02 -1.876 -1.837 0.038 34.19 + CO3-2 1.331e-02 1.559e-03 -1.876 -2.807 -0.931 -0.42 +K 8.680e-01 + K+ 8.680e-01 5.374e-01 -0.061 -0.270 -0.208 9.62 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) -0.43 -1.84 -1.41 CO2 + H2O(g) -1.65 -0.01 1.63 H2O + Kalicinite -1.04 -10.98 -9.94 KHCO3 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 10. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 9.870e-01 9.870e-01 + K 9.870e-01 9.870e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.880 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 65541 + Density (g/cm³) = 1.05877 + Volume (L) = 1.03756 + Viscosity (mPa s) = 1.22658 + Activity of water = 0.969 + Ionic strength (mol/kgw) = 1.002e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 9.870e-01 + Total CO2 (mol/kg) = 9.870e-01 + Temperature (°C) = 20.00 + Electrical balance (eq) = 1.793e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (112 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.87261 + Density of water = 0.99820 + Total H = 1.119688e+02 + Total O = 5.845192e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.968e-07 5.039e-07 -6.157 -6.298 -0.141 -2.36 + H+ 2.602e-08 1.317e-08 -7.585 -7.880 -0.296 0.00 + H2O 5.551e+01 9.694e-01 1.744 -0.013 0.000 18.05 +C(4) 9.870e-01 + HCO3- 9.564e-01 5.293e-01 -0.019 -0.276 -0.257 26.85 + CO2 1.530e-02 1.691e-02 -1.815 -1.772 0.044 34.19 + CO3-2 1.530e-02 1.653e-03 -1.815 -2.782 -0.966 -0.10 +K 9.870e-01 + K+ 9.870e-01 6.025e-01 -0.006 -0.220 -0.214 9.69 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) -0.36 -1.77 -1.41 CO2 + H2O(g) -1.65 -0.01 1.63 H2O + Kalicinite -0.94 -10.88 -9.94 KHCO3 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 11. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 1.110e+00 1.110e+00 + K 1.110e+00 1.110e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.862 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 71789 + Density (g/cm³) = 1.06570 + Volume (L) = 1.04233 + Viscosity (mPa s) = 1.24998 + Activity of water = 0.966 + Ionic strength (mol/kgw) = 1.127e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.110e+00 + Total CO2 (mol/kg) = 1.110e+00 + Temperature (°C) = 20.00 + Electrical balance (eq) = 5.684e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 12 (124 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.86891 + Density of water = 0.99820 + Total H = 1.120877e+02 + Total O = 5.881886e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.605e-07 4.812e-07 -6.180 -6.318 -0.138 -2.17 + H+ 2.782e-08 1.374e-08 -7.556 -7.862 -0.306 0.00 + H2O 5.551e+01 9.658e-01 1.744 -0.015 0.000 18.05 +C(4) 1.110e+00 + HCO3- 1.075e+00 5.807e-01 0.032 -0.236 -0.268 27.07 + CO2 1.736e-02 1.943e-02 -1.761 -1.711 0.049 34.19 + CO3-2 1.735e-02 1.738e-03 -1.761 -2.760 -0.999 0.22 +K 1.110e+00 + K+ 1.110e+00 6.687e-01 0.045 -0.175 -0.220 9.75 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) -0.30 -1.71 -1.41 CO2 + H2O(g) -1.65 -0.02 1.63 H2O + Kalicinite -0.86 -10.80 -9.94 KHCO3 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 12. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 1.362e+00 1.362e+00 + K 1.362e+00 1.362e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.828 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 83737 + Density (g/cm³) = 1.07951 + Volume (L) = 1.05230 + Viscosity (mPa s) = 1.29597 + Activity of water = 0.959 + Ionic strength (mol/kgw) = 1.384e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.362e+00 + Total CO2 (mol/kg) = 1.362e+00 + Temperature (°C) = 20.00 + Electrical balance (eq) = 2.253e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (137 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.86162 + Density of water = 0.99820 + Total H = 1.123313e+02 + Total O = 5.957064e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 5.948e-07 4.419e-07 -6.226 -6.355 -0.129 -1.79 + H+ 3.142e-08 1.485e-08 -7.503 -7.828 -0.325 0.00 + H2O 5.551e+01 9.586e-01 1.744 -0.018 0.000 18.05 +C(4) 1.362e+00 + HCO3- 1.319e+00 6.801e-01 0.120 -0.167 -0.288 27.50 + CO2 2.158e-02 2.478e-02 -1.666 -1.606 0.060 34.19 + CO3-2 2.157e-02 1.883e-03 -1.666 -2.725 -1.059 0.82 +K 1.362e+00 + K+ 1.362e+00 8.017e-01 0.134 -0.096 -0.230 9.89 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) -0.20 -1.61 -1.41 CO2 + H2O(g) -1.65 -0.02 1.63 H2O + Kalicinite -0.71 -10.65 -9.94 KHCO3 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 13. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 1.626e+00 1.626e+00 + K 1.626e+00 1.626e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.797 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 95159 + Density (g/cm³) = 1.09344 + Volume (L) = 1.06299 + Viscosity (mPa s) = 1.34143 + Activity of water = 0.951 + Ionic strength (mol/kgw) = 1.652e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.626e+00 + Total CO2 (mol/kg) = 1.626e+00 + Temperature (°C) = 20.00 + Electrical balance (eq) = 5.424e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (150 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.85410 + Density of water = 0.99820 + Total H = 1.125865e+02 + Total O = 6.035826e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 5.360e-07 4.083e-07 -6.271 -6.389 -0.118 -1.40 + H+ 3.506e-08 1.595e-08 -7.455 -7.797 -0.342 0.00 + H2O 5.551e+01 9.512e-01 1.744 -0.022 0.000 18.05 +C(4) 1.626e+00 + HCO3- 1.574e+00 7.766e-01 0.197 -0.110 -0.307 27.93 + CO2 2.596e-02 3.063e-02 -1.586 -1.514 0.072 34.19 + CO3-2 2.596e-02 2.002e-03 -1.586 -2.698 -1.113 1.41 +K 1.626e+00 + K+ 1.626e+00 9.372e-01 0.211 -0.028 -0.239 10.03 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) -0.11 -1.51 -1.41 CO2 + H2O(g) -1.66 -0.02 1.63 H2O + Kalicinite -0.58 -10.52 -9.94 KHCO3 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 14. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 1.905e+00 1.905e+00 + K 1.905e+00 1.905e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.768 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 106157 + Density (g/cm³) = 1.10759 + Volume (L) = 1.07456 + Viscosity (mPa s) = 1.38655 + Activity of water = 0.944 + Ionic strength (mol/kgw) = 1.935e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.905e+00 + Total CO2 (mol/kg) = 1.905e+00 + Temperature (°C) = 20.00 + Electrical balance (eq) = 1.019e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (163 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.84601 + Density of water = 0.99820 + Total H = 1.128565e+02 + Total O = 6.119073e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.823e-07 3.789e-07 -6.317 -6.422 -0.105 -1.00 + H+ 3.880e-08 1.705e-08 -7.411 -7.768 -0.357 0.00 + H2O 5.551e+01 9.436e-01 1.744 -0.025 0.000 18.05 +C(4) 1.905e+00 + HCO3- 1.844e+00 8.708e-01 0.266 -0.060 -0.326 28.35 + CO2 3.049e-02 3.701e-02 -1.516 -1.432 0.084 34.19 + CO3-2 3.049e-02 2.100e-03 -1.516 -2.678 -1.162 2.00 +K 1.905e+00 + K+ 1.905e+00 1.076e+00 0.280 0.032 -0.248 10.17 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) -0.02 -1.43 -1.41 CO2 + H2O(g) -1.66 -0.03 1.63 H2O + Kalicinite -0.47 -10.41 -9.94 KHCO3 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 15. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 2.198e+00 2.198e+00 + K 2.198e+00 2.198e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.741 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 116656 + Density (g/cm³) = 1.12183 + Volume (L) = 1.08700 + Viscosity (mPa s) = 1.43078 + Activity of water = 0.936 + Ionic strength (mol/kgw) = 2.233e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.198e+00 + Total CO2 (mol/kg) = 2.198e+00 + Temperature (°C) = 20.00 + Electrical balance (eq) = 1.621e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (176 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.83715 + Density of water = 0.99820 + Total H = 1.131403e+02 + Total O = 6.206513e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.335e-07 3.529e-07 -6.363 -6.452 -0.089 -0.58 + H+ 4.264e-08 1.815e-08 -7.370 -7.741 -0.371 0.00 + H2O 5.551e+01 9.359e-01 1.744 -0.029 0.000 18.05 +C(4) 2.198e+00 + HCO3- 2.128e+00 9.619e-01 0.328 -0.017 -0.345 28.77 + CO2 3.509e-02 4.388e-02 -1.455 -1.358 0.097 34.19 + CO3-2 3.509e-02 2.179e-03 -1.455 -2.662 -1.207 2.58 +K 2.198e+00 + K+ 2.198e+00 1.218e+00 0.342 0.086 -0.256 10.32 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) 0.05 -1.36 -1.41 CO2 + H2O(g) -1.66 -0.03 1.63 H2O + Kalicinite -0.38 -10.32 -9.94 KHCO3 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 16. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 2.509e+00 2.509e+00 + K 2.509e+00 2.509e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.715 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 126755 + Density (g/cm³) = 1.13628 + Volume (L) = 1.10050 + Viscosity (mPa s) = 1.47427 + Activity of water = 0.928 + Ionic strength (mol/kgw) = 2.549e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.509e+00 + Total CO2 (mol/kg) = 2.509e+00 + Temperature (°C) = 20.00 + Electrical balance (eq) = 2.279e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (189 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.82716 + Density of water = 0.99820 + Total H = 1.134420e+02 + Total O = 6.299349e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.886e-07 3.297e-07 -6.411 -6.482 -0.071 -0.14 + H+ 4.662e-08 1.927e-08 -7.331 -7.715 -0.384 0.00 + H2O 5.551e+01 9.280e-01 1.744 -0.032 0.000 18.05 +C(4) 2.509e+00 + HCO3- 2.430e+00 1.050e+00 0.386 0.021 -0.364 29.19 + CO2 3.973e-02 5.129e-02 -1.401 -1.290 0.111 34.19 + CO3-2 3.973e-02 2.242e-03 -1.401 -2.649 -1.249 3.16 +K 2.509e+00 + K+ 2.509e+00 1.363e+00 0.400 0.134 -0.265 10.48 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) 0.12 -1.29 -1.41 CO2 + H2O(g) -1.67 -0.03 1.63 H2O + Kalicinite -0.29 -10.23 -9.94 KHCO3 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 17. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 2.838e+00 2.838e+00 + K 2.838e+00 2.838e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.691 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 136396 + Density (g/cm³) = 1.15084 + Volume (L) = 1.11513 + Viscosity (mPa s) = 1.51646 + Activity of water = 0.920 + Ionic strength (mol/kgw) = 2.882e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.838e+00 + Total CO2 (mol/kg) = 2.838e+00 + Temperature (°C) = 20.00 + Electrical balance (eq) = 2.869e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 (202 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.81574 + Density of water = 0.99820 + Total H = 1.137618e+02 + Total O = 6.397590e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.473e-07 3.089e-07 -6.459 -6.510 -0.051 0.31 + H+ 5.075e-08 2.039e-08 -7.295 -7.691 -0.396 0.00 + H2O 5.551e+01 9.200e-01 1.744 -0.036 0.000 18.05 +C(4) 2.838e+00 + HCO3- 2.749e+00 1.135e+00 0.439 0.055 -0.384 29.62 + CO2 4.432e-02 5.916e-02 -1.353 -1.228 0.125 34.19 + CO3-2 4.432e-02 2.289e-03 -1.353 -2.640 -1.287 3.75 +K 2.838e+00 + K+ 2.838e+00 1.509e+00 0.453 0.179 -0.274 10.64 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) 0.18 -1.23 -1.41 CO2 + H2O(g) -1.67 -0.04 1.63 H2O + Kalicinite -0.21 -10.15 -9.94 KHCO3 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 18. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 3.187e+00 3.187e+00 + K 3.187e+00 3.187e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.667 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 145584 + Density (g/cm³) = 1.16550 + Volume (L) = 1.13101 + Viscosity (mPa s) = 1.55695 + Activity of water = 0.912 + Ionic strength (mol/kgw) = 3.236e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.187e+00 + Total CO2 (mol/kg) = 3.187e+00 + Temperature (°C) = 20.00 + Electrical balance (eq) = 4.087e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 14 (216 overall) + Gamma iterations = 5 + Osmotic coefficient = 0.80254 + Density of water = 0.99820 + Total H = 1.141019e+02 + Total O = 6.501846e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.095e-07 2.902e-07 -6.509 -6.537 -0.028 0.79 + H+ 5.504e-08 2.151e-08 -7.259 -7.667 -0.408 0.00 + H2O 5.551e+01 9.120e-01 1.744 -0.040 0.000 18.05 +C(4) 3.187e+00 + HCO3- 3.089e+00 1.215e+00 0.490 0.085 -0.405 30.06 + CO2 4.876e-02 6.744e-02 -1.312 -1.171 0.141 34.19 + CO3-2 4.876e-02 2.323e-03 -1.312 -2.634 -1.322 4.36 +K 3.187e+00 + K+ 3.187e+00 1.655e+00 0.503 0.219 -0.284 10.81 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) 0.24 -1.17 -1.41 CO2 + H2O(g) -1.67 -0.04 1.63 H2O + Kalicinite -0.14 -10.08 -9.94 KHCO3 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 6. +------------------------------------ + + SOLUTION_SPREAD + units mol/kgw + temp 20 + number Na C(4) pH # SC_20/mS.cm / eq/kgw + 1 6.019E-02 6.019E-02 7 charge # 69.78 + 2 1.206E-01 1.206E-01 7 charge # 68.02 + 3 1.811E-01 1.811E-01 7 charge # 64.61 + 4 2.428E-01 2.428E-01 7 charge # 61.77 + 5 3.048E-01 3.048E-01 7 charge # 59.06 + 6 3.679E-01 3.679E-01 7 charge # 56.53 + 7 4.313E-01 4.313E-01 7 charge # 54.49 + 8 4.959E-01 4.959E-01 7 charge # 52.63 + 9 5.607E-01 5.607E-01 7 charge # 51.18 + 10 6.258E-01 6.258E-01 7 charge # 50.18 + 11 6.922E-01 6.922E-01 7 charge # 49.41 + 12 7.588E-01 7.588E-01 7 charge # 49.16 + USER_GRAPH 2 + -headings NaHCO3 + 10 DATA 69.78, 68.02, 64.61, 61.77, 59.06, 56.53, 54.49, 52.63, 51.18, 50.18, 49.41, 49.16 + 20 dim EC_meas(50) : for i = 1 to cell_no : READ EC_meas(i) : next i + 30 plot_xy tot("C"), EC_meas(cell_no) , line_width = 0 + 40 plot_xy tot("C"), SC / tot("C") / 1e3, symbol = None, color = Green + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 6.019e-02 6.019e-02 + Na 6.019e-02 6.019e-02 + +----------------------------Description of solution---------------------------- + + pH = 8.147 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 4315 + Density (g/cm³) = 1.00187 + Volume (L) = 1.00317 + Viscosity (mPa s) = 1.03371 + Activity of water = 0.998 + Ionic strength (mol/kgw) = 6.109e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.019e-02 + Total CO2 (mol/kg) = 6.019e-02 + Temperature (°C) = 20.00 + Electrical balance (eq) = -1.345e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 11 + Gamma iterations = 3 + Osmotic coefficient = 0.94987 + Density of water = 0.99820 + Total H = 1.110708e+02 + Total O = 5.568588e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.197e-06 9.579e-07 -5.922 -6.019 -0.097 -4.07 + H+ 1.013e-08 7.132e-09 -7.994 -8.147 -0.153 0.00 + H2O 5.551e+01 9.979e-01 1.744 -0.001 0.000 18.05 +C(4) 6.019e-02 + HCO3- 5.839e-02 5.427e-02 -1.234 -1.265 -0.032 24.46 + CO2 9.029e-04 9.122e-04 -3.044 -3.040 0.004 34.19 + CO3-2 9.017e-04 3.129e-04 -3.045 -3.505 -0.460 -3.63 +Na 6.019e-02 + Na+ 6.019e-02 5.043e-02 -1.220 -1.297 -0.077 -1.46 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) -1.63 -3.04 -1.41 CO2 + H2O(g) -1.63 -0.00 1.63 H2O + Nahcolite -2.21 -12.95 -10.74 NaHCO3 + Natron -5.28 -6.11 -0.82 Na2CO3:10H2O + Trona -7.67 -19.05 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 1.206e-01 1.206e-01 + Na 1.206e-01 1.206e-01 + +----------------------------Description of solution---------------------------- + + pH = 8.073 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 8209 + Density (g/cm³) = 1.00548 + Volume (L) = 1.00459 + Viscosity (mPa s) = 1.04995 + Activity of water = 0.996 + Ionic strength (mol/kgw) = 1.226e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.206e-01 + Total CO2 (mol/kg) = 1.206e-01 + Temperature (°C) = 20.00 + Electrical balance (eq) = -1.303e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 11 (22 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.91652 + Density of water = 0.99820 + Total H = 1.111291e+02 + Total O = 5.586603e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.077e-06 8.066e-07 -5.968 -6.093 -0.126 -3.91 + H+ 1.344e-08 8.454e-09 -7.872 -8.073 -0.201 0.00 + H2O 5.551e+01 9.960e-01 1.744 -0.002 0.000 18.05 +C(4) 1.206e-01 + HCO3- 1.166e-01 1.014e-01 -0.933 -0.994 -0.061 24.73 + CO2 1.984e-03 2.025e-03 -2.702 -2.694 0.009 34.19 + CO3-2 1.983e-03 4.934e-04 -2.703 -3.307 -0.604 -3.19 +Na 1.206e-01 + Na+ 1.206e-01 9.241e-02 -0.919 -1.034 -0.116 -1.32 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) -1.29 -2.69 -1.41 CO2 + H2O(g) -1.64 -0.00 1.63 H2O + Nahcolite -1.67 -12.41 -10.74 NaHCO3 + Natron -4.57 -5.39 -0.82 Na2CO3:10H2O + Trona -6.41 -17.79 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 3. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 1.811e-01 1.811e-01 + Na 1.811e-01 1.811e-01 + +----------------------------Description of solution---------------------------- + + pH = 8.024 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 11859 + Density (g/cm³) = 1.00906 + Volume (L) = 1.00604 + Viscosity (mPa s) = 1.06686 + Activity of water = 0.994 + Ionic strength (mol/kgw) = 1.842e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.811e-01 + Total CO2 (mol/kg) = 1.811e-01 + Temperature (°C) = 20.00 + Electrical balance (eq) = -3.234e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 11 (33 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.89512 + Density of water = 0.99820 + Total H = 1.111873e+02 + Total O = 5.604641e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.004e-06 7.198e-07 -5.998 -6.143 -0.145 -3.77 + H+ 1.598e-08 9.454e-09 -7.796 -8.024 -0.228 0.00 + H2O 5.551e+01 9.942e-01 1.744 -0.003 0.000 18.05 +C(4) 1.811e-01 + HCO3- 1.749e-01 1.431e-01 -0.757 -0.844 -0.087 24.95 + CO2 3.104e-03 3.201e-03 -2.508 -2.495 0.013 34.19 + CO3-2 3.103e-03 6.224e-04 -2.508 -3.206 -0.698 -2.84 +Na 1.811e-01 + Na+ 1.811e-01 1.311e-01 -0.742 -0.883 -0.140 -1.22 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) -1.09 -2.49 -1.41 CO2 + H2O(g) -1.64 -0.00 1.63 H2O + Nahcolite -1.37 -12.11 -10.74 NaHCO3 + Natron -4.17 -5.00 -0.82 Na2CO3:10H2O + Trona -5.70 -17.09 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 4. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 2.428e-01 2.428e-01 + Na 2.428e-01 2.428e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.987 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 15383 + Density (g/cm³) = 1.01267 + Volume (L) = 1.00755 + Viscosity (mPa s) = 1.08411 + Activity of water = 0.992 + Ionic strength (mol/kgw) = 2.471e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.428e-01 + Total CO2 (mol/kg) = 2.428e-01 + Temperature (°C) = 20.00 + Electrical balance (eq) = -5.495e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 11 (44 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.87979 + Density of water = 0.99820 + Total H = 1.112467e+02 + Total O = 5.623036e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 9.507e-07 6.586e-07 -6.022 -6.181 -0.159 -3.64 + H+ 1.814e-08 1.031e-08 -7.741 -7.987 -0.245 0.00 + H2O 5.551e+01 9.923e-01 1.744 -0.003 0.000 18.05 +C(4) 2.428e-01 + HCO3- 2.343e-01 1.814e-01 -0.630 -0.741 -0.111 25.15 + CO2 4.257e-03 4.436e-03 -2.371 -2.353 0.018 34.19 + CO3-2 4.256e-03 7.233e-04 -2.371 -3.141 -0.770 -2.54 +Na 2.428e-01 + Na+ 2.428e-01 1.687e-01 -0.615 -0.773 -0.158 -1.14 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) -0.95 -2.35 -1.41 CO2 + H2O(g) -1.64 -0.00 1.63 H2O + Nahcolite -1.16 -11.90 -10.74 NaHCO3 + Natron -3.89 -4.72 -0.82 Na2CO3:10H2O + Trona -5.21 -16.59 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 5. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 3.048e-01 3.048e-01 + Na 3.048e-01 3.048e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.955 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 18759 + Density (g/cm³) = 1.01626 + Volume (L) = 1.00910 + Viscosity (mPa s) = 1.10131 + Activity of water = 0.991 + Ionic strength (mol/kgw) = 3.102e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.048e-01 + Total CO2 (mol/kg) = 3.048e-01 + Temperature (°C) = 20.00 + Electrical balance (eq) = -7.792e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 11 (55 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.86811 + Density of water = 0.99820 + Total H = 1.113064e+02 + Total O = 5.641520e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 9.074e-07 6.116e-07 -6.042 -6.214 -0.171 -3.52 + H+ 2.003e-08 1.109e-08 -7.698 -7.955 -0.257 0.00 + H2O 5.551e+01 9.905e-01 1.744 -0.004 0.000 18.05 +C(4) 3.048e-01 + HCO3- 2.940e-01 2.167e-01 -0.532 -0.664 -0.132 25.34 + CO2 5.417e-03 5.705e-03 -2.266 -2.244 0.022 34.19 + CO3-2 5.416e-03 8.036e-04 -2.266 -3.095 -0.829 -2.27 +Na 3.048e-01 + Na+ 3.048e-01 2.054e-01 -0.516 -0.688 -0.172 -1.06 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) -0.84 -2.24 -1.41 CO2 + H2O(g) -1.64 -0.00 1.63 H2O + Nahcolite -1.00 -11.74 -10.74 NaHCO3 + Natron -3.69 -4.51 -0.82 Na2CO3:10H2O + Trona -4.83 -16.22 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 6. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 3.679e-01 3.679e-01 + Na 3.679e-01 3.679e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.928 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 22047 + Density (g/cm³) = 1.01988 + Volume (L) = 1.01070 + Viscosity (mPa s) = 1.11861 + Activity of water = 0.989 + Ionic strength (mol/kgw) = 3.745e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.679e-01 + Total CO2 (mol/kg) = 3.679e-01 + Temperature (°C) = 20.00 + Electrical balance (eq) = -1.002e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 11 (66 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.85856 + Density of water = 0.99820 + Total H = 1.113671e+02 + Total O = 5.660332e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 8.700e-07 5.729e-07 -6.060 -6.242 -0.181 -3.40 + H+ 2.178e-08 1.181e-08 -7.662 -7.928 -0.266 0.00 + H2O 5.551e+01 9.887e-01 1.744 -0.005 0.000 18.05 +C(4) 3.679e-01 + HCO3- 3.547e-01 2.498e-01 -0.450 -0.602 -0.152 25.51 + CO2 6.596e-03 7.021e-03 -2.181 -2.154 0.027 34.19 + CO3-2 6.595e-03 8.694e-04 -2.181 -3.061 -0.880 -2.01 +Na 3.679e-01 + Na+ 3.679e-01 2.418e-01 -0.434 -0.617 -0.182 -0.99 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) -0.75 -2.15 -1.41 CO2 + H2O(g) -1.64 -0.00 1.63 H2O + Nahcolite -0.86 -11.60 -10.74 NaHCO3 + Natron -3.52 -4.34 -0.82 Na2CO3:10H2O + Trona -4.52 -15.91 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 7. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 4.313e-01 4.313e-01 + Na 4.313e-01 4.313e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.903 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 25219 + Density (g/cm³) = 1.02348 + Volume (L) = 1.01232 + Viscosity (mPa s) = 1.13577 + Activity of water = 0.987 + Ionic strength (mol/kgw) = 4.391e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.313e-01 + Total CO2 (mol/kg) = 4.313e-01 + Temperature (°C) = 20.00 + Electrical balance (eq) = -2.744e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 12 (78 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.85051 + Density of water = 0.99820 + Total H = 1.114282e+02 + Total O = 5.679234e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 8.370e-07 5.401e-07 -6.077 -6.267 -0.190 -3.28 + H+ 2.341e-08 1.251e-08 -7.631 -7.903 -0.272 0.00 + H2O 5.551e+01 9.869e-01 1.744 -0.006 0.000 18.05 +C(4) 4.313e-01 + HCO3- 4.157e-01 2.808e-01 -0.381 -0.552 -0.170 25.67 + CO2 7.779e-03 8.370e-03 -2.109 -2.077 0.032 34.19 + CO3-2 7.778e-03 9.230e-04 -2.109 -3.035 -0.926 -1.77 +Na 4.313e-01 + Na+ 4.313e-01 2.778e-01 -0.365 -0.556 -0.191 -0.93 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) -0.67 -2.08 -1.41 CO2 + H2O(g) -1.64 -0.01 1.63 H2O + Nahcolite -0.75 -11.49 -10.74 NaHCO3 + Natron -3.38 -4.20 -0.82 Na2CO3:10H2O + Trona -4.27 -15.65 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 8. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 4.959e-01 4.959e-01 + Na 4.959e-01 4.959e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.880 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 28329 + Density (g/cm³) = 1.02711 + Volume (L) = 1.01400 + Viscosity (mPa s) = 1.15303 + Activity of water = 0.985 + Ionic strength (mol/kgw) = 5.049e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.959e-01 + Total CO2 (mol/kg) = 4.959e-01 + Temperature (°C) = 20.00 + Electrical balance (eq) = -4.281e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 12 (90 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.84342 + Density of water = 0.99820 + Total H = 1.114904e+02 + Total O = 5.698494e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 8.067e-07 5.113e-07 -6.093 -6.291 -0.198 -3.17 + H+ 2.497e-08 1.319e-08 -7.603 -7.880 -0.277 0.00 + H2O 5.551e+01 9.850e-01 1.744 -0.007 0.000 18.05 +C(4) 4.959e-01 + HCO3- 4.779e-01 3.102e-01 -0.321 -0.508 -0.188 25.83 + CO2 8.981e-03 9.770e-03 -2.047 -2.010 0.037 34.19 + CO3-2 8.980e-03 9.672e-04 -2.047 -3.014 -0.968 -1.55 +Na 4.959e-01 + Na+ 4.959e-01 3.140e-01 -0.305 -0.503 -0.198 -0.88 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) -0.60 -2.01 -1.41 CO2 + H2O(g) -1.64 -0.01 1.63 H2O + Nahcolite -0.66 -11.40 -10.74 NaHCO3 + Natron -3.26 -4.09 -0.82 Na2CO3:10H2O + Trona -4.05 -15.43 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 9. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 5.607e-01 5.607e-01 + Na 5.607e-01 5.607e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.858 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 31334 + Density (g/cm³) = 1.03072 + Volume (L) = 1.01571 + Viscosity (mPa s) = 1.17010 + Activity of water = 0.983 + Ionic strength (mol/kgw) = 5.709e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.607e-01 + Total CO2 (mol/kg) = 5.607e-01 + Temperature (°C) = 20.00 + Electrical balance (eq) = -1.231e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 (103 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.83713 + Density of water = 0.99820 + Total H = 1.115528e+02 + Total O = 5.717813e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.788e-07 4.858e-07 -6.109 -6.314 -0.205 -3.06 + H+ 2.647e-08 1.385e-08 -7.577 -7.858 -0.281 0.00 + H2O 5.551e+01 9.832e-01 1.744 -0.007 0.000 18.05 +C(4) 5.607e-01 + HCO3- 5.403e-01 3.380e-01 -0.267 -0.471 -0.204 25.98 + CO2 1.018e-02 1.120e-02 -1.992 -1.951 0.041 34.19 + CO3-2 1.018e-02 1.003e-03 -1.992 -2.999 -1.007 -1.33 +Na 5.607e-01 + Na+ 5.607e-01 3.499e-01 -0.251 -0.456 -0.205 -0.82 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) -0.54 -1.95 -1.41 CO2 + H2O(g) -1.64 -0.01 1.63 H2O + Nahcolite -0.57 -11.31 -10.74 NaHCO3 + Natron -3.16 -3.98 -0.82 Na2CO3:10H2O + Trona -3.85 -15.24 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 10. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 6.258e-01 6.258e-01 + Na 6.258e-01 6.258e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.838 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 34249 + Density (g/cm³) = 1.03432 + Volume (L) = 1.01745 + Viscosity (mPa s) = 1.18702 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 6.372e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.258e-01 + Total CO2 (mol/kg) = 6.258e-01 + Temperature (°C) = 20.00 + Electrical balance (eq) = -2.342e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 (116 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.83143 + Density of water = 0.99820 + Total H = 1.116155e+02 + Total O = 5.737223e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.528e-07 4.629e-07 -6.123 -6.334 -0.211 -2.94 + H+ 2.792e-08 1.451e-08 -7.554 -7.838 -0.284 0.00 + H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.05 +C(4) 6.258e-01 + HCO3- 6.030e-01 3.642e-01 -0.220 -0.439 -0.219 26.13 + CO2 1.139e-02 1.267e-02 -1.943 -1.897 0.046 34.19 + CO3-2 1.139e-02 1.032e-03 -1.944 -2.986 -1.043 -1.12 +Na 6.258e-01 + Na+ 6.258e-01 3.856e-01 -0.204 -0.414 -0.210 -0.77 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) -0.49 -1.90 -1.41 CO2 + H2O(g) -1.64 -0.01 1.63 H2O + Nahcolite -0.50 -11.24 -10.74 NaHCO3 + Natron -3.07 -3.90 -0.82 Na2CO3:10H2O + Trona -3.69 -15.07 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 11. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 6.922e-01 6.922e-01 + Na 6.922e-01 6.922e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.819 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 37120 + Density (g/cm³) = 1.03795 + Volume (L) = 1.01924 + Viscosity (mPa s) = 1.20404 + Activity of water = 0.980 + Ionic strength (mol/kgw) = 7.048e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.922e-01 + Total CO2 (mol/kg) = 6.922e-01 + Temperature (°C) = 20.00 + Electrical balance (eq) = -3.690e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 (129 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.82612 + Density of water = 0.99820 + Total H = 1.116794e+02 + Total O = 5.757020e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.281e-07 4.418e-07 -6.138 -6.355 -0.217 -2.83 + H+ 2.935e-08 1.518e-08 -7.532 -7.819 -0.286 0.00 + H2O 5.551e+01 9.796e-01 1.744 -0.009 0.000 18.05 +C(4) 6.922e-01 + HCO3- 6.670e-01 3.894e-01 -0.176 -0.410 -0.234 26.27 + CO2 1.262e-02 1.419e-02 -1.899 -1.848 0.051 34.19 + CO3-2 1.262e-02 1.055e-03 -1.899 -2.977 -1.078 -0.92 +Na 6.922e-01 + Na+ 6.922e-01 4.217e-01 -0.160 -0.375 -0.215 -0.72 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) -0.44 -1.85 -1.41 CO2 + H2O(g) -1.64 -0.01 1.63 H2O + Nahcolite -0.43 -11.17 -10.74 NaHCO3 + Natron -2.99 -3.82 -0.82 Na2CO3:10H2O + Trona -3.53 -14.92 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 12. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 7.588e-01 7.588e-01 + Na 7.588e-01 7.588e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.800 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 39905 + Density (g/cm³) = 1.04156 + Volume (L) = 1.02106 + Viscosity (mPa s) = 1.22088 + Activity of water = 0.978 + Ionic strength (mol/kgw) = 7.726e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.588e-01 + Total CO2 (mol/kg) = 7.588e-01 + Temperature (°C) = 20.00 + Electrical balance (eq) = -5.168e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 (142 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.82120 + Density of water = 0.99820 + Total H = 1.117435e+02 + Total O = 5.776877e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.047e-07 4.225e-07 -6.152 -6.374 -0.222 -2.72 + H+ 3.075e-08 1.584e-08 -7.512 -7.800 -0.288 0.00 + H2O 5.551e+01 9.778e-01 1.744 -0.010 0.000 18.05 +C(4) 7.588e-01 + HCO3- 7.311e-01 4.132e-01 -0.136 -0.384 -0.248 26.41 + CO2 1.384e-02 1.575e-02 -1.859 -1.803 0.056 34.19 + CO3-2 1.384e-02 1.073e-03 -1.859 -2.970 -1.111 -0.72 +Na 7.588e-01 + Na+ 7.588e-01 4.577e-01 -0.120 -0.339 -0.220 -0.68 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + CO2(g) -0.40 -1.80 -1.41 CO2 + H2O(g) -1.64 -0.01 1.63 H2O + Nahcolite -0.37 -11.11 -10.74 NaHCO3 + Natron -2.92 -3.75 -0.82 Na2CO3:10H2O + Trona -3.39 -14.78 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 7. +------------------------------------ + + PRINT + reset false diff --git a/mytest/Equiv_Conduct_101.sel b/mytest/Equiv_Conduct_101.sel new file mode 100644 index 000000000..48b63dc85 --- /dev/null +++ b/mytest/Equiv_Conduct_101.sel @@ -0,0 +1,202 @@ + Mu SC + 0.100580127164 12912.9610465675 + 0.125810129016 15949.4379877556 + 0.151070130490 18946.0699977783 + 0.176380131685 21911.7934208021 + 0.201720132665 24849.0002299961 + 0.252510134140 30653.7132193234 + 0.303450135140 36381.6482450637 + 0.405770136190 47654.6477999145 + 0.508690136403 58733.9092237312 + 0.612200136067 69653.1330113933 + 0.716400135344 80442.9199724175 + 0.821140134337 91099.9819714985 + 0.926590133114 101649.0406841794 + 1.032700131723 112089.1625339655 + 1.247000128569 132659.2674243187 + 1.463900125076 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3.284396261467 41851.5288649927 + 3.689995737050 44581.6327766685 + 4.527994499063 49074.7084584371 + 5.403992913051 52177.2297385984 + 6.323990814405 53792.0587677086 + 7.291987963337 53879.5662638027 + 8.307984011826 52524.1821779245 + 9.387978332489 49908.1653643273 + 10.519970090903 46373.8339442236 + 11.719957692511 42236.1359455326 diff --git a/mytest/K2SO4 b/mytest/K2SO4 index 5208518d9..e3f9712e5 100644 --- a/mytest/K2SO4 +++ b/mytest/K2SO4 @@ -1,4 +1,4 @@ -# Arcanite solubility f(T), from Pabalan & Pitzer, 1987, fig. 6 +# Arcanite solubility f(T), from Pabalan & Pitzer, 1987, fig.6 DATABASE ../database/pitzer.dat SELECTED_OUTPUT 101 -file K2SO4_101.sel @@ -9,6 +9,14 @@ USER_PUNCH 101 20 PUNCH STR_F$(SC, 20, 10) -end +PHASES +Arcanite + K2SO4 = SO4-2 + 2 K+ + log_k -1.776; -delta_h 5 kcal + -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 + # Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06 + -Vm 65.5 + SOLUTION 1 EQUILIBRIUM_PHASES 1 Arcanite @@ -17,7 +25,7 @@ REACTION_TEMPERATURE 1 USER_GRAPH 1 -chart_title "Arcanite solubility" --axis_titles "mol K2SO4 / kgw" "Temperature / ºC" +-axis_titles "mol K2SO4 / kgw" "Temperature / ºC" -axis_scale x_axis 0 2 # -plot_csv_file K2SO4.csv 10 data 0.403, 0.493, 0.536, 0.590, 0.633, 0.680, 0.773, 0.863, 0.946, 1.032, 1.108, 1.187, 1.248, 1.373, 1.495, 1.703, 1.761, 1.802 diff --git a/mytest/M_M2Cl_SC b/mytest/M_M2Cl_SC new file mode 100644 index 000000000..a36cf6f5b --- /dev/null +++ b/mytest/M_M2Cl_SC @@ -0,0 +1,276 @@ +# DATABASE c:\phreeqc\database\pitzer.dat +# DATABASE c:\phreeqc\database\phreeqc.dat +database ../database/pitzer.dat +SELECTED_OUTPUT 101 + -file M_M2Cl_SC_101.sel +USER_PUNCH 101 + -headings Mu SC + -start +10 PUNCH STR_F$(MU, 20, 12) +20 PUNCH STR_F$(SC, 20, 10) + -end +#PRINT; -reset false; + + +SOLUTION_SPREAD +# Goldsack 2011, CJC 54, 2953, McCleskey 2011, JCED 56, 317 +-units mol/kgw +Number Li Cl pH # mS/cm +1 9.52E-4 9.52E-4 7 charge # 0.1069 +2 0.00845 0.00845 7 charge # 0.9167 +3 0.09523 0.09523 7 charge # 9.019 +4 0.5047 0.5047 7 charge # 40.93 +5 0.9613 0.9613 7 charge # 71.3 +6 1.0216 1.0216 7 charge # 73 +7 2.0917 2.0917 7 charge # 123.48 +8 3.2112 3.2112 7 charge # 157.53 +9 4.3815 4.3815 7 charge # 178.12 +10 5.6051 5.6051 7 charge # 188.25 +11 6.8851 6.8851 7 charge # 190.2 + +USER_GRAPH +-axis_scale x_axis au au au au log +-axis_scale y_axis au au au au log +# -axis_scale y_axis 0 400 +-initial_solutions true +-axis_titles "mol/kgw" "Specific Conductance / (mS / cm)" +-headings LiCl +10 DATA 0.1069, 0.9167, 9.019, 40.93, 71.3, 73, 123.48, 157.53, 178.12, 188.25, 190.2 +20 dim EC_meas(50) : for i = 1 to cell_no : READ EC_meas(i) : next i +30 last = 11 : mx = tot("Cl") +# 32 EC_meas(cell_no) = EC_meas(cell_no) * mx * tot("water") / soln_vol +40 if cell_no = 1 then put(mx, -1) : put(0, 1) : put(0, 2) +50 if cell_no = last then put(mx, -2) +60 scp = SC /1e3 +70 plot_xy mx, EC_meas(cell_no) , line_width = 0 +80 plot_xy mx, scp, symbol = None, color = Red +90 dev = abs(1 - scp / EC_meas(cell_no)) +100 put(dev + get(1), 1) : put(1 + get(2), 2) +110 if cell_no < last then end +120 sd$ = str_f$((get(1) / (get(2)) ) * 1e2, 0, 2) +130 print 'LiCl : RAAD in SC = ' + sd$ + ' % for ' + str_f$(get(2), 0, 0) + ' samples, ' + str_e$(get(-1), 0, 2) + ' - ' + str_e$(get(-2), 0, 2) + ' mol/kgw' +END + +SOLUTION_SPREAD +# Chambers et al., 1956, JPC, Robinson & Stokes +-units mol/kgw +Number Na Cl pH # mS/cm +1 5.0149E-04 5.0149E-04 7 charge # 0.06 +2 1.0030E-03 1.0030E-03 7 charge # 0.12 +3 5.0152E-03 5.0152E-03 7 charge # 0.60 +4 1.0031E-02 1.0031E-02 7 charge # 1.18 +5 2.0066E-02 2.0066E-02 7 charge # 2.31 +6 5.0191E-02 5.0191E-02 7 charge # 5.55 +7 1.0047E-01 1.0047E-01 7 charge # 10.67 +8 1.2564E-01 1.2564E-01 7 charge # 13.14 +9 1.5084E-01 1.5084E-01 7 charge # 15.58 +10 1.7606E-01 1.7606E-01 7 charge # 17.97 +11 2.0131E-01 2.0131E-01 7 charge # 20.33 +12 2.5184E-01 2.5184E-01 7 charge # 24.96 +13 3.0249E-01 3.0249E-01 7 charge # 29.50 +14 4.0407E-01 4.0407E-01 7 charge # 38.29 +15 5.0603E-01 5.0603E-01 7 charge # 46.79 +16 6.0844E-01 6.0844E-01 7 charge # 55.01 +17 7.1117E-01 7.1117E-01 7 charge # 63.00 +18 8.1438E-01 8.1438E-01 7 charge # 70.77 +19 9.1799E-01 9.1799E-01 7 charge # 78.34 +20 1.0220E+00 1.0220E+00 7 charge # 85.72 +21 1.2314E+00 1.2314E+00 7 charge # 99.86 +22 1.4426E+00 1.4426E+00 7 charge # 113.27 +23 1.6556E+00 1.6556E+00 7 charge # 125.97 +24 1.8705E+00 1.8705E+00 7 charge # 137.99 +25 2.0872E+00 2.0872E+00 7 charge # 149.35 +26 2.6383E+00 2.6383E+00 7 charge # 174.96 +27 3.2025E+00 3.2025E+00 7 charge # 196.61 +28 3.7807E+00 3.7807E+00 7 charge # 214.55 +29 4.3738E+00 4.3738E+00 7 charge # 228.81 +30 4.9828E+00 4.9828E+00 7 charge # 239.64 +31 5.6092E+00 5.6092E+00 7 charge # 247.18 +32 6.0587E+00 6.0587E+00 7 charge # 250.58 + +USER_GRAPH + -headings NaCl +10 DATA 0.06, 0.12, 0.60, 1.18, 2.31, 5.55, 10.67, 13.14, 15.58, 17.97, 20.33, 24.96, 29.50, 38.29, 46.79, 55.01, 63.00, 70.77, 78.34, 85.72, 99.86, 113.27, 125.97, 137.99, 149.35, 174.96, 196.61, 214.55, 228.81, 239.64, 247.18, 250.58 +20 dim EC_meas(50) : for i = 1 to cell_no : READ EC_meas(i) : next i +30 last = 32 : mx = tot("Cl") +40 if cell_no = 1 then put(mx, -1) : put(0, 1) : put(0, 2) +50 if cell_no = last then put(mx, -2) +60 scp = SC /1e3 +70 plot_xy mx, EC_meas(cell_no) , line_width = 0 +80 plot_xy mx, scp, symbol = None, color = Green +90 dev = abs(1 - scp / EC_meas(cell_no)) +100 put(dev + get(1), 1) : put(1 + get(2), 2) +110 if cell_no < last then end +120 sd$ = str_f$((get(1) / (get(2)) ) * 1e2, 0, 2) +130 print 'NaCl : RAAD in SC = ' + sd$ + ' % for ' + str_f$(get(2), 0, 0) + ' samples, ' + str_e$(get(-1), 0, 2) + ' - ' + str_e$(get(-2), 0, 2) + ' mol/kgw' +END + + +SOLUTION_SPREAD +# Chambers et al., 1956, JPC, Robinson & Stokes, Shedlovsky +-units mol/kgw +Number K Cl pH # mS/cm +1 5.0148E-04 5.0148E-04 7 charge # 0.07 +2 1.0030E-03 1.0030E-03 7 charge # 0.15 +3 5.0147E-03 5.0147E-03 7 charge # 0.72 +4 1.0029E-02 1.0029E-02 7 charge # 1.41 +5 2.0058E-02 2.0058E-02 7 charge # 2.77 +6 5.0145E-02 5.0145E-02 7 charge # 6.67 +7 1.0058E-01 1.0058E-01 7 charge # 12.89 +8 1.2581E-01 1.2581E-01 7 charge # 15.92 +9 1.5107E-01 1.5107E-01 7 charge # 18.91 +10 1.7638E-01 1.7638E-01 7 charge # 21.87 +11 2.0172E-01 2.0172E-01 7 charge # 24.80 +12 2.5251E-01 2.5251E-01 7 charge # 30.59 +13 3.0345E-01 3.0345E-01 7 charge # 36.31 +14 4.0577E-01 4.0577E-01 7 charge # 47.56 +15 5.0869E-01 5.0869E-01 7 charge # 58.61 +16 6.1220E-01 6.1220E-01 7 charge # 69.49 +17 7.1640E-01 7.1640E-01 7 charge # 80.24 +18 8.2114E-01 8.2114E-01 7 charge # 90.87 +19 9.2659E-01 9.2659E-01 7 charge # 101.40 +20 1.0327E+00 1.0327E+00 7 charge # 111.81 +21 1.2470E+00 1.2470E+00 7 charge # 132.29 +22 1.4639E+00 1.4639E+00 7 charge # 152.41 +23 1.6838E+00 1.6838E+00 7 charge # 172.14 +24 1.9068E+00 1.9068E+00 7 charge # 191.48 +25 2.1327E+00 2.1327E+00 7 charge # 210.36 +26 2.7117E+00 2.7117E+00 7 charge # 255.82 +27 3.3126E+00 3.3126E+00 7 charge # 298.23 +28 3.9371E+00 3.9371E+00 7 charge # 337.72 +29 4.5877E+00 4.5877E+00 7 charge # 373.65 + +USER_GRAPH +-headings KCl +10 DATA 0.074, 0.147, 0.717, 1.41, 2.77, 6.67, 12.89, 15.92, 18.91, 21.87, 24.80, 30.59, 36.31, 47.56, 58.61, 69.49, 80.24, 90.87, 101.40, 111.81, 132.29, 152.41, 172.14, 191.48, 210.36, 255.82, 298.23, 337.72, 373.65 +20 dim EC_meas(50) : for i = 1 to cell_no : READ EC_meas(i) : next i +30 last = 29 : mx = tot("Cl") +40 if cell_no = 1 then put(mx, -1) : put(0, 1) : put(0, 2) +50 if cell_no = last then put(mx, -2) +60 scp = SC /1e3 +70 plot_xy mx, EC_meas(cell_no) , line_width = 0 +80 plot_xy mx, scp, symbol = None, color = Blue +90 dev = abs(1 - scp / EC_meas(cell_no)) +100 put(dev + get(1), 1) : put(1 + get(2), 2) +110 if cell_no < last then end +120 sd$ = str_f$((get(1) / (get(2)) ) * 1e2, 0, 2) +130 print 'KCl : RAAD in SC = ' + sd$ + ' % for ' + str_f$(get(2), 0, 0) + ' samples, ' + str_e$(get(-1), 0, 2) + ' - ' + str_e$(get(-2), 0, 2) + ' mol/kgw' +END + +SOLUTION_SPREAD +# Shedlovsky 1934, JACS 56, 1066, Phang & Stokes, 1980, JSC 9, 497. + -temp 25 + -units mol/kgw +number Mg Cl pH# mS/cm +1 7.5473E-05 1.5096E-04 7 charge 0.0192 +2 1.7025E-04 3.4050E-04 7 charge 0.0429 +3 2.8003E-04 5.6006E-04 7 charge 0.0700 +4 5.3539E-04 1.0708E-03 7 charge 0.132 +5 1.0205E-03 2.0410E-03 7 charge 0.248 +6 1.4230E-03 2.8460E-03 7 charge 0.342 +7 2.0951E-03 4.1902E-03 7 charge 0.498 +8 2.6244E-03 5.2488E-03 7 charge 0.617 +9 3.1646E-03 6.3292E-03 7 charge 0.739 +10 4.2062E-03 8.4124E-03 7 charge 0.969 +11 5.0150E-03 1.0030E-02 7 charge 1.15 +12 1.0563E-02 2.1126E-02 7 charge 2.31 +13 2.3643E-02 4.7286E-02 7 charge 4.88 +14 2.3961E-02 4.7922E-02 7 charge 4.95 +15 2.5384E-02 5.0768E-02 7 charge 5.22 +16 4.4310E-02 8.8620E-02 7 charge 8.68 +17 6.9170E-02 1.3834E-01 7 charge 12.98 +18 7.7170E-02 1.5434E-01 7 charge 14.33 +19 9.0690E-02 1.8138E-01 7 charge 16.56 +20 9.2680E-02 1.8536E-01 7 charge 16.88 +21 1.2599E-01 2.5198E-01 7 charge 22.17 +22 1.8253E-01 3.6506E-01 7 charge 30.65 +23 1.8335E-01 3.6670E-01 7 charge 30.77 +24 2.2271E-01 4.4542E-01 7 charge 36.37 +25 2.3418E-01 4.6836E-01 7 charge 37.96 +26 3.1760E-01 6.3520E-01 7 charge 49.01 +27 3.9430E-01 7.8860E-01 7 charge 58.47 +28 3.9820E-01 7.9640E-01 7 charge 58.94 +29 6.5560E-01 1.3112E+00 7 charge 86.37 +30 9.8950E-01 1.9790E+00 7 charge 113.97 +31 1.5982E+00 3.1964E+00 7 charge 145.97 +32 2.2912E+00 4.5824E+00 7 charge 160.49 +33 2.9600E+00 5.9200E+00 7 charge 158.76 +34 3.6080E+00 7.2160E+00 7 charge 147.15 +35 4.2160E+00 8.4320E+00 7 charge 130.70 +36 4.7460E+00 9.4920E+00 7 charge 114.01 +37 5.2430E+00 1.0486E+01 7 charge 97.43 + +USER_GRAPH + -headings MgCl2 +10 DATA 0.0192, 0.0429, 0.0700, 0.132, 0.248, 0.342, 0.498, 0.617, 0.739, 0.969, 1.15, 2.31, 4.88, 4.95, 5.22, 8.68, 12.98, 14.33, 16.56, 16.88, 22.17, 30.65, 30.77, 36.37, 37.96, 49.01, 58.47, 58.94, 86.37, 113.97, 145.97, 160.49, 158.76, 147.15, 130.70, 114.01, 97.43 +20 dim EC_meas(50) : for i = 1 to cell_no : READ EC_meas(i) : next i +30 last = 37 : mx = tot("Cl") / 2 +40 if cell_no = 1 then put(mx, -1) : put(0, 1) : put(0, 2) +50 if cell_no = last then put(mx, -2) +60 scp = SC / 1e3 +70 plot_xy mx, EC_meas(cell_no) , line_width = 0 +80 plot_xy mx, scp, symbol = None, color = Orange +90 dev = abs(1 - scp / EC_meas(cell_no)) +100 put(dev + get(1), 1) : put(1 + get(2), 2) +110 if cell_no < last then end +120 sd$ = str_f$((get(1) / (get(2)) ) * 1e2, 0, 2) +130 print 'MgCl2: RAAD in SC = ' + sd$ + ' % for ' + str_f$(get(2), 0, 0) + ' samples, ' + str_e$(get(-1), 0, 2) + ' - ' + str_e$(get(-2), 0, 2) + ' mol/kgw' +END + + +SOLUTION_SPREAD +# McCleskey, 2011, JCED 56, 317; Isono, 1984, JCED 29, 45, Shedlovsky & Brown, 1934 +-units mol/kgw +Number Ca Cl pH 7 charge# mS/cm +1 0.000076 0.000152 7 charge # 0.01998 +2 2.507E-04 0.0005014 7 charge # 0.06595 +3 5.015E-04 0.001003 7 charge # 0.1303 +4 0.000755 0.00151 7 charge # 0.1945 +5 1.003E-03 0.002006 7 charge # 0.2564 +6 1.505E-03 0.00301 7 charge # 0.3798 +7 2.508E-03 0.005016 7 charge # 0.62115 +8 3.511E-03 0.007022 7 charge # 0.8575 +9 4.031E-03 8.062E-03 7 charge # 0.978 +10 5.015E-03 0.01003 7 charge # 1.204 +11 0.00755 0.0151 7 charge # 1.792 +12 1.003E-02 0.02006 7 charge # 2.313 +13 1.440E-02 2.880E-02 7 charge # 3.242 +14 2.101E-02 4.202E-02 7 charge # 4.604 +15 2.509E-02 0.05018 7 charge # 5.425 +16 2.635E-02 5.270E-02 7 charge # 5.675 +17 3.215E-02 6.430E-02 7 charge # 6.814 +18 3.846E-02 7.692E-02 7 charge # 8.033 +19 3.991E-02 7.982E-02 7 charge # 8.310 +20 4.347E-02 8.6944E-02 7 charge # 8.984 +21 4.842E-02 9.684E-02 7 charge # 9.915 +22 4.875E-02 9.750E-02 7 charge # 9.975 +23 4.969E-02 9.938E-02 7 charge # 10.150 +24 0.05 0.1 7 charge # 10.24 +25 5.020E-02 0.1004 7 charge # 10.25 +26 5.450E-02 1.090E-01 7 charge # 11.041 +27 0.0755 0.151 7 charge # 14.96 +28 0.1 0.2 7 charge # 19.18 +29 0.3773 0.7546 7 charge # 65.31 +30 0.5 1 7 charge # 77.52 +31 1 2 7 charge # 130.3 +32 2 4 7 charge # 190.5 +33 3 6 7 charge # 204.6 +34 4 8 7 charge # 189.4 +35 6 12 7 charge # 125.5 + +USER_GRAPH +-headings CaCl2 +10 DATA 0.01998, 0.06595, 0.1303, 0.1945, 0.2564, 0.3798, 0.62115, 0.8575, 0.978, 1.204, 1.792, 2.313, 3.242, 4.604, 5.425, 5.675, 6.814, 8.033, 8.310, 8.984, 9.915, 9.975, 10.150, 10.24, 10.25, 11.041, 14.96, 19.18, 65.31, 77.52, 130.3, 190.5, 204.6, 189.4, 125.5 +20 dim EC_meas(50) : for i = 1 to cell_no : READ EC_meas(i) : next i +30 last = 35 : mx = tot("Cl") / 2 +40 if cell_no = 1 then put(mx, -1) : put(0, 1) : put(0, 2) +50 if cell_no = last then put(mx, -2) +60 scp = SC / 1e3 +70 plot_xy mx, EC_meas(cell_no) , line_width = 0 +80 plot_xy mx, scp, symbol = None, color = Magenta +90 dev = abs(1 - scp / EC_meas(cell_no)) +100 put(dev + get(1), 1) : put(1 + get(2), 2) +110 if cell_no < last then end +120 sd$ = str_f$((get(1) / (get(2)) ) * 1e2, 0, 2) +130 print 'CaCl2: RAAD in SC = ' + sd$ + ' % for ' + str_f$(get(2), 0, 0) + ' samples, ' + str_e$(get(-1), 0, 2) + ' - ' + str_e$(get(-2), 0, 2) + ' mol/kgw' +END diff --git a/mytest/M_M2Cl_SC.out b/mytest/M_M2Cl_SC.out new file mode 100644 index 000000000..caf5539e3 --- /dev/null +++ b/mytest/M_M2Cl_SC.out @@ -0,0 +1,6446 @@ + Input file: M_M2Cl_SC + Output file: M_M2Cl_SC.out +Database file: ../database/pitzer.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + PITZER + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + database ../database/pitzer.dat + SELECTED_OUTPUT 101 + file M_M2Cl_SC_101.sel + USER_PUNCH 101 + headings Mu SC + start + 10 PUNCH STR_F$(MU, 20, 12) + 20 PUNCH STR_F$(SC, 20, 10) + end + SOLUTION_SPREAD + units mol/kgw + Number K Cl pH # mS/cm + 1 5.0148E-04 5.0148E-04 7 charge # 0.07 + 2 1.0030E-03 1.0030E-03 7 charge # 0.15 + 3 5.0147E-03 5.0147E-03 7 charge # 0.72 + 4 1.0029E-02 1.0029E-02 7 charge # 1.41 + 5 2.0058E-02 2.0058E-02 7 charge # 2.77 + 6 5.0145E-02 5.0145E-02 7 charge # 6.67 + 7 1.0058E-01 1.0058E-01 7 charge # 12.89 + 8 1.2581E-01 1.2581E-01 7 charge # 15.92 + 9 1.5107E-01 1.5107E-01 7 charge # 18.91 + 10 1.7638E-01 1.7638E-01 7 charge # 21.87 + 11 2.0172E-01 2.0172E-01 7 charge # 24.80 + 12 2.5251E-01 2.5251E-01 7 charge # 30.59 + 13 3.0345E-01 3.0345E-01 7 charge # 36.31 + 14 4.0577E-01 4.0577E-01 7 charge # 47.56 + 15 5.0869E-01 5.0869E-01 7 charge # 58.61 + 16 6.1220E-01 6.1220E-01 7 charge # 69.49 + 17 7.1640E-01 7.1640E-01 7 charge # 80.24 + 18 8.2114E-01 8.2114E-01 7 charge # 90.87 + 19 9.2659E-01 9.2659E-01 7 charge # 101.40 + 20 1.0327E+00 1.0327E+00 7 charge # 111.81 + 21 1.2470E+00 1.2470E+00 7 charge # 132.29 + 22 1.4639E+00 1.4639E+00 7 charge # 152.41 + 23 1.6838E+00 1.6838E+00 7 charge # 172.14 + 24 1.9068E+00 1.9068E+00 7 charge # 191.48 + 25 2.1327E+00 2.1327E+00 7 charge # 210.36 + 26 2.7117E+00 2.7117E+00 7 charge # 255.82 + 27 3.3126E+00 3.3126E+00 7 charge # 298.23 + 28 3.9371E+00 3.9371E+00 7 charge # 337.72 + 29 4.5877E+00 4.5877E+00 7 charge # 373.65 + USER_GRAPH + -initial_solutions true + -axis_titles "mol/kgw" "Specific Conductance / (mS / cm)" + -axis_scale y_axis 0 400 + -headings KCl + 10 DATA 0.074, 0.147, 0.717, 1.41, 2.77, 6.67, 12.89, 15.92, 18.91, 21.87, 24.80, 30.59, 36.31, 47.56, 58.61, 69.49, 80.24, 90.87, 101.40, 111.81, 132.29, 152.41, 172.14, 191.48, 210.36, 255.82, 298.23, 337.72, 373.65 + 20 dim EC_meas(50) : for i = 1 to cell_no : READ EC_meas(i) : next i + 30 plot_xy tot("Cl"), EC_meas(cell_no) , line_width = 0 + 40 plot_xy tot("Cl"), SC / 1e3, symbol = None, color = Red + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.015e-04 5.015e-04 + K 5.015e-04 5.015e-04 + +----------------------------Description of solution---------------------------- + + pH = 6.997 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 73 + Density (g/cm³) = 0.99707 + Volume (L) = 1.00298 + Viscosity (mPa s) = 0.89012 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 5.016e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.836e-20 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.079e-18 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Gamma iterations = 2 + Osmotic coefficient = 0.99159 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.032e-07 1.006e-07 -6.986 -6.997 -0.011 -4.12 + H+ 1.032e-07 1.006e-07 -6.986 -6.997 -0.011 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 5.015e-04 + Cl- 5.015e-04 4.888e-04 -3.300 -3.311 -0.011 18.07 +K 5.015e-04 + K+ 5.015e-04 4.888e-04 -3.300 -3.311 -0.011 9.00 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -7.52 -6.62 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.003e-03 1.003e-03 + K 1.003e-03 1.003e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.997 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 146 + Density (g/cm³) = 0.99709 + Volume (L) = 1.00299 + Viscosity (mPa s) = 0.89015 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.003e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.215e-20 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.076e-18 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 (6 overall) + Gamma iterations = 2 + Osmotic coefficient = 0.98831 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.042e-07 1.006e-07 -6.982 -6.997 -0.015 0.00 + OH- 1.042e-07 1.006e-07 -6.982 -6.997 -0.015 -4.11 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 1.003e-03 + Cl- 1.003e-03 9.678e-04 -2.999 -3.014 -0.016 18.07 +K 1.003e-03 + K+ 1.003e-03 9.678e-04 -2.999 -3.014 -0.016 9.01 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -6.93 -6.03 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 3. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.015e-03 5.015e-03 + K 5.015e-03 5.015e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.997 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 717 + Density (g/cm³) = 0.99728 + Volume (L) = 1.00310 + Viscosity (mPa s) = 0.89028 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 5.015e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.068e-19 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.063e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 (9 overall) + Gamma iterations = 2 + Osmotic coefficient = 0.97563 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.084e-07 1.006e-07 -6.965 -6.998 -0.033 -4.07 + H+ 1.084e-07 1.006e-07 -6.965 -6.997 -0.032 0.00 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 +Cl 5.015e-03 + Cl- 5.015e-03 4.646e-03 -2.300 -2.333 -0.033 18.11 +K 5.015e-03 + K+ 5.015e-03 4.646e-03 -2.300 -2.333 -0.033 9.04 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -5.57 -4.67 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 4. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.003e-02 1.003e-02 + K 1.003e-02 1.003e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.997 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 1411 + Density (g/cm³) = 0.99752 + Volume (L) = 1.00324 + Viscosity (mPa s) = 0.89035 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.003e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.836e-19 + Temperature (°C) = 25.00 + Electrical balance (eq) = -7.656e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (13 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.96726 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.113e-07 1.005e-07 -6.954 -6.998 -0.044 -4.03 + H+ 1.113e-07 1.007e-07 -6.954 -6.997 -0.044 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 +Cl 1.003e-02 + Cl- 1.003e-02 9.035e-03 -1.999 -2.044 -0.045 18.14 +K 1.003e-02 + K+ 1.003e-02 9.035e-03 -1.999 -2.044 -0.045 9.07 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -4.99 -4.09 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 5. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.006e-02 2.006e-02 + K 2.006e-02 2.006e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.997 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 2765 + Density (g/cm³) = 0.99799 + Volume (L) = 1.00351 + Viscosity (mPa s) = 0.89041 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.006e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.013e-18 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.578e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (17 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.95685 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.151e-07 1.004e-07 -6.939 -6.998 -0.059 -3.98 + H+ 1.151e-07 1.007e-07 -6.939 -6.997 -0.058 0.00 + H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.07 +Cl 2.006e-02 + Cl- 2.006e-02 1.742e-02 -1.698 -1.759 -0.061 18.18 +K 2.006e-02 + K+ 2.006e-02 1.742e-02 -1.698 -1.759 -0.061 9.10 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -4.42 -3.52 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 6. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.015e-02 5.015e-02 + K 5.015e-02 5.015e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.996 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 6667 + Density (g/cm³) = 0.99940 + Volume (L) = 1.00434 + Viscosity (mPa s) = 0.89040 + Activity of water = 0.998 + Ionic strength (mol/kgw) = 5.015e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.968e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.028e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (21 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.94026 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.215e-07 1.001e-07 -6.915 -7.000 -0.084 -3.87 + H+ 1.215e-07 1.009e-07 -6.915 -6.996 -0.080 0.00 + H2O 5.551e+01 9.983e-01 1.744 -0.001 0.000 18.07 +Cl 5.015e-02 + Cl- 5.015e-02 4.087e-02 -1.300 -1.389 -0.089 18.25 +K 5.015e-02 + K+ 5.015e-02 4.087e-02 -1.300 -1.389 -0.089 9.17 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -3.68 -2.78 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 7. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.006e-01 1.006e-01 + K 1.006e-01 1.006e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.994 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 12912 + Density (g/cm³) = 1.00175 + Volume (L) = 1.00574 + Viscosity (mPa s) = 0.89023 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.006e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 8.933e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.376e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (25 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92647 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.272e-07 9.958e-08 -6.896 -7.002 -0.106 -3.73 + H+ 1.272e-07 1.013e-07 -6.896 -6.994 -0.099 0.00 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +Cl 1.006e-01 + Cl- 1.006e-01 7.719e-02 -0.997 -1.112 -0.115 18.34 +K 1.006e-01 + K+ 1.006e-01 7.719e-02 -0.997 -1.112 -0.115 9.24 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -3.13 -2.22 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 8. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.258e-01 1.258e-01 + K 1.258e-01 1.258e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.994 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 15949 + Density (g/cm³) = 1.00292 + Volume (L) = 1.00644 + Viscosity (mPa s) = 0.89011 + Activity of water = 0.996 + Ionic strength (mol/kgw) = 1.258e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.317e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.388e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (29 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92206 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.290e-07 9.931e-08 -6.889 -7.003 -0.114 -3.67 + H+ 1.290e-07 1.015e-07 -6.889 -6.994 -0.104 0.00 + H2O 5.551e+01 9.958e-01 1.744 -0.002 0.000 18.07 +Cl 1.258e-01 + Cl- 1.258e-01 9.451e-02 -0.900 -1.025 -0.124 18.37 +K 1.258e-01 + K+ 1.258e-01 9.451e-02 -0.900 -1.025 -0.124 9.27 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -2.95 -2.05 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 9. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.511e-01 1.511e-01 + K 1.511e-01 1.511e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.993 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 18946 + Density (g/cm³) = 1.00408 + Volume (L) = 1.00715 + Viscosity (mPa s) = 0.88999 + Activity of water = 0.995 + Ionic strength (mol/kgw) = 1.511e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.033e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.326e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (34 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.91854 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.305e-07 9.905e-08 -6.884 -7.004 -0.120 -3.61 + H+ 1.305e-07 1.017e-07 -6.884 -6.993 -0.108 0.00 + H2O 5.551e+01 9.950e-01 1.744 -0.002 0.000 18.07 +Cl 1.511e-01 + Cl- 1.511e-01 1.115e-01 -0.821 -0.953 -0.132 18.40 +K 1.511e-01 + K+ 1.511e-01 1.115e-01 -0.821 -0.953 -0.132 9.30 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -2.81 -1.91 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 10. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.764e-01 1.764e-01 + K 1.764e-01 1.764e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.992 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 21911 + Density (g/cm³) = 1.00525 + Volume (L) = 1.00786 + Viscosity (mPa s) = 0.88986 + Activity of water = 0.994 + Ionic strength (mol/kgw) = 1.764e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.530e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 6.768e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (39 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.91565 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.317e-07 9.878e-08 -6.880 -7.005 -0.125 -3.55 + H+ 1.317e-07 1.019e-07 -6.880 -6.992 -0.112 0.00 + H2O 5.551e+01 9.942e-01 1.744 -0.003 0.000 18.07 +Cl 1.764e-01 + Cl- 1.764e-01 1.281e-01 -0.754 -0.892 -0.139 18.43 +K 1.764e-01 + K+ 1.764e-01 1.281e-01 -0.754 -0.892 -0.139 9.32 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Sylvite -2.69 -1.78 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 11. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.017e-01 2.017e-01 + K 2.017e-01 2.017e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.991 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 24849 + Density (g/cm³) = 1.00641 + Volume (L) = 1.00857 + Viscosity (mPa s) = 0.88973 + Activity of water = 0.993 + Ionic strength (mol/kgw) = 2.017e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.339e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.351e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (44 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.91323 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.327e-07 9.852e-08 -6.877 -7.006 -0.129 -3.49 + H+ 1.327e-07 1.021e-07 -6.877 -6.991 -0.114 0.00 + H2O 5.551e+01 9.934e-01 1.744 -0.003 0.000 18.07 +Cl 2.017e-01 + Cl- 2.017e-01 1.445e-01 -0.695 -0.840 -0.145 18.46 +K 2.017e-01 + K+ 2.017e-01 1.445e-01 -0.695 -0.840 -0.145 9.34 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Sylvite -2.58 -1.68 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 12. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.525e-01 2.525e-01 + K 2.525e-01 2.525e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 30653 + Density (g/cm³) = 1.00873 + Volume (L) = 1.01001 + Viscosity (mPa s) = 0.88948 + Activity of water = 0.992 + Ionic strength (mol/kgw) = 2.525e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.555e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.577e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (49 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.90942 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.341e-07 9.798e-08 -6.872 -7.009 -0.136 -3.39 + H+ 1.341e-07 1.024e-07 -6.872 -6.989 -0.117 0.00 + H2O 5.551e+01 9.918e-01 1.744 -0.004 0.000 18.07 +Cl 2.525e-01 + Cl- 2.525e-01 1.766e-01 -0.598 -0.753 -0.155 18.51 +K 2.525e-01 + K+ 2.525e-01 1.766e-01 -0.598 -0.753 -0.155 9.39 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Sylvite -2.41 -1.51 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 13. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.035e-01 3.035e-01 + K 3.035e-01 3.035e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 36381 + Density (g/cm³) = 1.01104 + Volume (L) = 1.01146 + Viscosity (mPa s) = 0.88923 + Activity of water = 0.990 + Ionic strength (mol/kgw) = 3.035e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.885e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 7.287e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (54 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.90656 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.351e-07 9.745e-08 -6.869 -7.011 -0.142 -3.29 + H+ 1.351e-07 1.028e-07 -6.869 -6.988 -0.119 0.00 + H2O 5.551e+01 9.901e-01 1.744 -0.004 0.000 18.07 +Cl 3.035e-01 + Cl- 3.035e-01 2.081e-01 -0.518 -0.682 -0.164 18.55 +K 3.035e-01 + K+ 3.035e-01 2.081e-01 -0.518 -0.682 -0.164 9.43 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Sylvite -2.26 -1.36 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 14. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.058e-01 4.058e-01 + K 4.058e-01 4.058e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.984 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 47654 + Density (g/cm³) = 1.01565 + Volume (L) = 1.01438 + Viscosity (mPa s) = 0.88879 + Activity of water = 0.987 + Ionic strength (mol/kgw) = 4.058e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.360e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.078e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (59 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.90266 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.362e-07 9.638e-08 -6.866 -7.016 -0.150 -3.09 + H+ 1.362e-07 1.036e-07 -6.866 -6.984 -0.119 0.00 + H2O 5.551e+01 9.869e-01 1.744 -0.006 0.000 18.07 +Cl 4.058e-01 + Cl- 4.058e-01 2.696e-01 -0.392 -0.569 -0.178 18.63 +K 4.058e-01 + K+ 4.058e-01 2.696e-01 -0.392 -0.569 -0.178 9.50 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Sylvite -2.04 -1.14 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 15. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.087e-01 5.087e-01 + K 5.087e-01 5.087e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.981 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 58733 + Density (g/cm³) = 1.02023 + Volume (L) = 1.01734 + Viscosity (mPa s) = 0.88842 + Activity of water = 0.984 + Ionic strength (mol/kgw) = 5.087e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.071e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = 4.518e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (64 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.90030 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.364e-07 9.531e-08 -6.865 -7.021 -0.156 -2.91 + H+ 1.364e-07 1.045e-07 -6.865 -6.981 -0.116 0.00 + H2O 5.551e+01 9.836e-01 1.744 -0.007 0.000 18.07 +Cl 5.087e-01 + Cl- 5.087e-01 3.297e-01 -0.294 -0.482 -0.188 18.70 +K 5.087e-01 + K+ 5.087e-01 3.297e-01 -0.294 -0.482 -0.188 9.56 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Sylvite -1.87 -0.96 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 16. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 6.122e-01 6.122e-01 + K 6.122e-01 6.122e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.978 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 69653 + Density (g/cm³) = 1.02479 + Volume (L) = 1.02034 + Viscosity (mPa s) = 0.88815 + Activity of water = 0.980 + Ionic strength (mol/kgw) = 6.122e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.045e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = 8.407e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (69 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.89892 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.361e-07 9.424e-08 -6.866 -7.026 -0.159 -2.73 + H+ 1.361e-07 1.053e-07 -6.866 -6.978 -0.111 0.00 + H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.07 +Cl 6.122e-01 + Cl- 6.122e-01 3.890e-01 -0.213 -0.410 -0.197 18.76 +K 6.122e-01 + K+ 6.122e-01 3.890e-01 -0.213 -0.410 -0.197 9.63 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Sylvite -1.72 -0.82 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 17. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 7.164e-01 7.164e-01 + K 7.164e-01 7.164e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.974 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 80442 + Density (g/cm³) = 1.02934 + Volume (L) = 1.02338 + Viscosity (mPa s) = 0.88798 + Activity of water = 0.977 + Ionic strength (mol/kgw) = 7.164e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.151e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.413e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (74 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.89824 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.353e-07 9.319e-08 -6.869 -7.031 -0.162 -2.56 + H+ 1.353e-07 1.061e-07 -6.869 -6.974 -0.106 0.00 + H2O 5.551e+01 9.771e-01 1.744 -0.010 0.000 18.07 +Cl 7.164e-01 + Cl- 7.164e-01 4.477e-01 -0.145 -0.349 -0.204 18.81 +K 7.164e-01 + K+ 7.164e-01 4.477e-01 -0.145 -0.349 -0.204 9.69 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Sylvite -1.60 -0.70 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 18. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.211e-01 8.211e-01 + K 8.211e-01 8.211e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.971 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 91099 + Density (g/cm³) = 1.03386 + Volume (L) = 1.02646 + Viscosity (mPa s) = 0.88791 + Activity of water = 0.974 + Ionic strength (mol/kgw) = 8.211e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.314e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.571e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (80 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.89808 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.343e-07 1.070e-07 -6.872 -6.971 -0.099 0.00 + OH- 1.343e-07 9.214e-08 -6.872 -7.036 -0.164 -2.39 + H2O 5.551e+01 9.738e-01 1.744 -0.012 0.000 18.07 +Cl 8.211e-01 + Cl- 8.211e-01 5.060e-01 -0.086 -0.296 -0.210 18.86 +K 8.211e-01 + K+ 8.211e-01 5.060e-01 -0.086 -0.296 -0.210 9.75 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Sylvite -1.49 -0.59 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 19. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 9.266e-01 9.266e-01 + K 9.266e-01 9.266e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.967 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 101649 + Density (g/cm³) = 1.03837 + Volume (L) = 1.02957 + Viscosity (mPa s) = 0.88795 + Activity of water = 0.970 + Ionic strength (mol/kgw) = 9.266e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 9.797e-18 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.809e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (86 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.89833 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.331e-07 9.110e-08 -6.876 -7.040 -0.165 -2.22 + H+ 1.331e-07 1.078e-07 -6.876 -6.967 -0.092 0.00 + H2O 5.551e+01 9.705e-01 1.744 -0.013 0.000 18.07 +Cl 9.266e-01 + Cl- 9.266e-01 5.641e-01 -0.033 -0.249 -0.216 18.91 +K 9.266e-01 + K+ 9.266e-01 5.641e-01 -0.033 -0.249 -0.216 9.80 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.01 1.50 H2O + Sylvite -1.40 -0.50 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 20. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.033e+00 1.033e+00 + K 1.033e+00 1.033e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.964 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 112089 + Density (g/cm³) = 1.04286 + Volume (L) = 1.03273 + Viscosity (mPa s) = 0.88810 + Activity of water = 0.967 + Ionic strength (mol/kgw) = 1.033e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -4.190e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = 5.410e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (92 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.89891 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.317e-07 1.087e-07 -6.880 -6.964 -0.083 0.00 + OH- 1.317e-07 9.007e-08 -6.880 -7.045 -0.165 -2.05 + H2O 5.551e+01 9.671e-01 1.744 -0.015 0.000 18.07 +Cl 1.033e+00 + Cl- 1.033e+00 6.222e-01 0.014 -0.206 -0.220 18.96 +K 1.033e+00 + K+ 1.033e+00 6.222e-01 0.014 -0.206 -0.220 9.86 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.01 1.50 H2O + Sylvite -1.31 -0.41 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 21. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.247e+00 1.247e+00 + K 1.247e+00 1.247e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.957 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 132659 + Density (g/cm³) = 1.05179 + Volume (L) = 1.03914 + Viscosity (mPa s) = 0.88876 + Activity of water = 0.960 + Ionic strength (mol/kgw) = 1.247e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.689e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.002e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (98 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.90089 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.286e-07 1.104e-07 -6.891 -6.957 -0.066 0.00 + OH- 1.286e-07 8.803e-08 -6.891 -7.055 -0.165 -1.73 + H2O 5.551e+01 9.603e-01 1.744 -0.018 0.000 18.07 +Cl 1.247e+00 + Cl- 1.247e+00 7.387e-01 0.096 -0.132 -0.227 19.04 +K 1.247e+00 + K+ 1.247e+00 7.387e-01 0.096 -0.132 -0.227 9.97 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.02 1.50 H2O + Sylvite -1.16 -0.26 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 22. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.464e+00 1.464e+00 + K 1.464e+00 1.464e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.950 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 152799 + Density (g/cm³) = 1.06065 + Volume (L) = 1.04571 + Viscosity (mPa s) = 0.88990 + Activity of water = 0.953 + Ionic strength (mol/kgw) = 1.464e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.077e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.624e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (104 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.90375 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.251e-07 1.122e-07 -6.903 -6.950 -0.047 0.00 + OH- 1.251e-07 8.604e-08 -6.903 -7.065 -0.162 -1.40 + H2O 5.551e+01 9.534e-01 1.744 -0.021 0.000 18.07 +Cl 1.464e+00 + Cl- 1.464e+00 8.561e-01 0.166 -0.067 -0.233 19.12 +K 1.464e+00 + K+ 1.464e+00 8.561e-01 0.166 -0.067 -0.233 10.08 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.02 1.50 H2O + Sylvite -1.04 -0.13 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 23. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.684e+00 1.684e+00 + K 1.684e+00 1.684e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.943 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 172534 + Density (g/cm³) = 1.06945 + Volume (L) = 1.05243 + Viscosity (mPa s) = 0.89154 + Activity of water = 0.946 + Ionic strength (mol/kgw) = 1.684e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -3.092e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.545e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (110 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.90732 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.214e-07 1.139e-07 -6.916 -6.943 -0.027 0.00 + OH- 1.214e-07 8.409e-08 -6.916 -7.075 -0.159 -1.08 + H2O 5.551e+01 9.464e-01 1.744 -0.024 0.000 18.07 +Cl 1.684e+00 + Cl- 1.684e+00 9.753e-01 0.226 -0.011 -0.237 19.20 +K 1.684e+00 + K+ 1.684e+00 9.753e-01 0.226 -0.011 -0.237 10.18 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.02 1.50 H2O + Sylvite -0.92 -0.02 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 24. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.907e+00 1.907e+00 + K 1.907e+00 1.907e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.937 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 191854 + Density (g/cm³) = 1.07819 + Volume (L) = 1.05932 + Viscosity (mPa s) = 0.89371 + Activity of water = 0.939 + Ionic strength (mol/kgw) = 1.907e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.096e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.706e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (116 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.91149 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.175e-07 8.218e-08 -6.930 -7.085 -0.155 -0.76 + H+ 1.175e-07 1.157e-07 -6.930 -6.937 -0.007 0.00 + H2O 5.551e+01 9.393e-01 1.744 -0.027 0.000 18.07 +Cl 1.907e+00 + Cl- 1.907e+00 1.097e+00 0.280 0.040 -0.240 19.26 +K 1.907e+00 + K+ 1.907e+00 1.097e+00 0.280 0.040 -0.240 10.29 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.03 1.50 H2O + Sylvite -0.82 0.08 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 25. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.133e+00 2.133e+00 + K 2.133e+00 2.133e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.930 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 210718 + Density (g/cm³) = 1.08687 + Volume (L) = 1.06636 + Viscosity (mPa s) = 0.89642 + Activity of water = 0.932 + Ionic strength (mol/kgw) = 2.133e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.825e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = 5.251e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (122 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.91618 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.136e-07 8.031e-08 -6.945 -7.095 -0.150 -0.44 + H+ 1.136e-07 1.175e-07 -6.945 -6.930 0.015 0.00 + H2O 5.551e+01 9.320e-01 1.744 -0.031 0.000 18.07 +Cl 2.133e+00 + Cl- 2.133e+00 1.220e+00 0.329 0.087 -0.242 19.33 +K 2.133e+00 + K+ 2.133e+00 1.220e+00 0.329 0.087 -0.242 10.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.03 1.50 H2O + Sylvite -0.73 0.17 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 26. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.712e+00 2.712e+00 + K 2.712e+00 2.712e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.914 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 255833 + Density (g/cm³) = 1.10828 + Volume (L) = 1.08471 + Viscosity (mPa s) = 0.90569 + Activity of water = 0.913 + Ionic strength (mol/kgw) = 2.712e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.172e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.089e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (128 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.92981 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.037e-07 7.583e-08 -6.984 -7.120 -0.136 0.37 + H+ 1.037e-07 1.219e-07 -6.984 -6.914 0.070 0.00 + H2O 5.551e+01 9.132e-01 1.744 -0.039 0.000 18.07 +Cl 2.712e+00 + Cl- 2.712e+00 1.544e+00 0.433 0.189 -0.245 19.48 +K 2.712e+00 + K+ 2.712e+00 1.544e+00 0.433 0.189 -0.245 10.66 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.54 -0.04 1.50 H2O + Sylvite -0.52 0.38 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 27. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.313e+00 3.313e+00 + K 3.313e+00 3.313e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.899 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 297769 + Density (g/cm³) = 1.12931 + Volume (L) = 1.10418 + Viscosity (mPa s) = 0.91883 + Activity of water = 0.893 + Ionic strength (mol/kgw) = 3.313e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.135e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.993e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (134 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.94571 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 9.392e-08 7.162e-08 -7.027 -7.145 -0.118 1.19 + H+ 9.392e-08 1.262e-07 -7.027 -6.899 0.128 0.00 + H2O 5.551e+01 8.933e-01 1.744 -0.049 0.000 18.07 +Cl 3.313e+00 + Cl- 3.313e+00 1.893e+00 0.520 0.277 -0.243 19.62 +K 3.313e+00 + K+ 3.313e+00 1.893e+00 0.520 0.277 -0.243 10.94 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.55 -0.05 1.50 H2O + Sylvite -0.35 0.55 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 28. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.937e+00 3.937e+00 + K 3.937e+00 3.937e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.884 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 336165 + Density (g/cm³) = 1.14993 + Volume (L) = 1.12487 + Viscosity (mPa s) = 0.93623 + Activity of water = 0.872 + Ionic strength (mol/kgw) = 3.937e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.488e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.309e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (140 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.96348 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 8.463e-08 6.765e-08 -7.072 -7.170 -0.097 2.03 + H+ 8.463e-08 1.305e-07 -7.072 -6.884 0.188 0.00 + H2O 5.551e+01 8.723e-01 1.744 -0.059 0.000 18.07 +Cl 3.937e+00 + Cl- 3.937e+00 2.272e+00 0.595 0.356 -0.239 19.75 +K 3.937e+00 + K+ 3.937e+00 2.272e+00 0.595 0.356 -0.239 11.22 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.56 -0.06 1.50 H2O + Sylvite -0.19 0.71 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 29. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.588e+00 4.588e+00 + K 4.588e+00 4.588e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.871 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 370700 + Density (g/cm³) = 1.17014 + Volume (L) = 1.14689 + Viscosity (mPa s) = 0.95836 + Activity of water = 0.850 + Ionic strength (mol/kgw) = 4.588e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.910e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 5.138e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (146 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.98286 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.589e-08 6.394e-08 -7.120 -7.194 -0.074 2.88 + H+ 7.589e-08 1.346e-07 -7.120 -6.871 0.249 0.00 + H2O 5.551e+01 8.500e-01 1.744 -0.071 0.000 18.07 +Cl 4.588e+00 + Cl- 4.588e+00 2.688e+00 0.662 0.429 -0.232 19.87 +K 4.588e+00 + K+ 4.588e+00 2.688e+00 0.662 0.429 -0.232 11.51 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.57 -0.07 1.50 H2O + Sylvite -0.04 0.86 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + SOLUTION_SPREAD + units mol/kgw + Number Na Cl pH # mS/cm + 1 5.0149E-04 5.0149E-04 7 charge # 0.06 + 2 1.0030E-03 1.0030E-03 7 charge # 0.12 + 3 5.0152E-03 5.0152E-03 7 charge # 0.60 + 4 1.0031E-02 1.0031E-02 7 charge # 1.18 + 5 2.0066E-02 2.0066E-02 7 charge # 2.31 + 6 5.0191E-02 5.0191E-02 7 charge # 5.55 + 7 1.0047E-01 1.0047E-01 7 charge # 10.67 + 8 1.2564E-01 1.2564E-01 7 charge # 13.14 + 9 1.5084E-01 1.5084E-01 7 charge # 15.58 + 10 1.7606E-01 1.7606E-01 7 charge # 17.97 + 11 2.0131E-01 2.0131E-01 7 charge # 20.33 + 12 2.5184E-01 2.5184E-01 7 charge # 24.96 + 13 3.0249E-01 3.0249E-01 7 charge # 29.50 + 14 4.0407E-01 4.0407E-01 7 charge # 38.29 + 15 5.0603E-01 5.0603E-01 7 charge # 46.79 + 16 6.0844E-01 6.0844E-01 7 charge # 55.01 + 17 7.1117E-01 7.1117E-01 7 charge # 63.00 + 18 8.1438E-01 8.1438E-01 7 charge # 70.77 + 19 9.1799E-01 9.1799E-01 7 charge # 78.34 + 20 1.0220E+00 1.0220E+00 7 charge # 85.72 + 21 1.2314E+00 1.2314E+00 7 charge # 99.86 + 22 1.4426E+00 1.4426E+00 7 charge # 113.27 + 23 1.6556E+00 1.6556E+00 7 charge # 125.97 + 24 1.8705E+00 1.8705E+00 7 charge # 137.99 + 25 2.0872E+00 2.0872E+00 7 charge # 149.35 + 26 2.6383E+00 2.6383E+00 7 charge # 174.96 + 27 3.2025E+00 3.2025E+00 7 charge # 196.61 + 28 3.7807E+00 3.7807E+00 7 charge # 214.55 + 29 4.3738E+00 4.3738E+00 7 charge # 228.81 + 30 4.9828E+00 4.9828E+00 7 charge # 239.64 + 31 5.6092E+00 5.6092E+00 7 charge # 247.18 + 32 6.0587E+00 6.0587E+00 7 charge # 250.58 + USER_GRAPH + -headings NaCl + 10 DATA 0.06, 0.12, 0.60, 1.18, 2.31, 5.55, 10.67, 13.14, 15.58, 17.97, 20.33, 24.96, 29.50, 38.29, 46.79, 55.01, 63.00, 70.77, 78.34, 85.72, 99.86, 113.27, 125.97, 137.99, 149.35, 174.96, 196.61, 214.55, 228.81, 239.64, 247.18, 250.58 + 20 dim EC_meas(50) : for i = 1 to cell_no : READ EC_meas(i) : next i + 30 plot_xy tot("Cl"), EC_meas(cell_no) , line_width = 0 + 40 plot_xy tot("Cl"), SC / 1e3, symbol = None, color = Green + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.015e-04 5.015e-04 + Na 5.015e-04 5.015e-04 + +----------------------------Description of solution---------------------------- + + pH = 6.997 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 62 + Density (g/cm³) = 0.99706 + Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89018 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 5.016e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.004e-20 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.388e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Gamma iterations = 2 + Osmotic coefficient = 0.99163 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.032e-07 1.006e-07 -6.986 -6.997 -0.011 0.00 + OH- 1.032e-07 1.006e-07 -6.986 -6.997 -0.011 -4.12 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 5.015e-04 + Cl- 5.015e-04 4.888e-04 -3.300 -3.311 -0.011 18.07 +Na 5.015e-04 + Na+ 5.015e-04 4.889e-04 -3.300 -3.311 -0.011 -1.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -8.20 -6.62 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.003e-03 1.003e-03 + Na 1.003e-03 1.003e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.997 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 123 + Density (g/cm³) = 0.99708 + Volume (L) = 1.00298 + Viscosity (mPa s) = 0.89026 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.003e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 9.103e-20 + Temperature (°C) = 25.00 + Electrical balance (eq) = -9.631e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 (6 overall) + Gamma iterations = 2 + Osmotic coefficient = 0.98839 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.042e-07 1.006e-07 -6.982 -6.998 -0.016 -4.11 + H+ 1.042e-07 1.006e-07 -6.982 -6.997 -0.015 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 1.003e-03 + Cl- 1.003e-03 9.678e-04 -2.999 -3.014 -0.016 18.07 +Na 1.003e-03 + Na+ 1.003e-03 9.681e-04 -2.999 -3.014 -0.015 -1.48 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.61 -6.03 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 3. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.015e-03 5.015e-03 + Na 5.015e-03 5.015e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.997 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 601 + Density (g/cm³) = 0.99725 + Volume (L) = 1.00305 + Viscosity (mPa s) = 0.89074 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 5.015e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.503e-20 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.477e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 (9 overall) + Gamma iterations = 2 + Osmotic coefficient = 0.97603 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.084e-07 1.004e-07 -6.965 -6.998 -0.033 -4.07 + H+ 1.084e-07 1.008e-07 -6.965 -6.997 -0.032 0.00 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 +Cl 5.015e-03 + Cl- 5.015e-03 4.647e-03 -2.300 -2.333 -0.033 18.11 +Na 5.015e-03 + Na+ 5.015e-03 4.654e-03 -2.300 -2.332 -0.032 -1.42 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -6.25 -4.67 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 4. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.003e-02 1.003e-02 + Na 1.003e-02 1.003e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.996 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 1181 + Density (g/cm³) = 0.99746 + Volume (L) = 1.00313 + Viscosity (mPa s) = 0.89124 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.003e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.089e-18 + Temperature (°C) = 25.00 + Electrical balance (eq) = -7.349e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (13 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.96803 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.114e-07 1.002e-07 -6.953 -6.999 -0.046 -4.03 + H+ 1.114e-07 1.010e-07 -6.953 -6.996 -0.043 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 +Cl 1.003e-02 + Cl- 1.003e-02 9.037e-03 -1.999 -2.044 -0.045 18.14 +Na 1.003e-02 + Na+ 1.003e-02 9.065e-03 -1.999 -2.043 -0.044 -1.38 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.67 -4.09 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 5. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.007e-02 2.007e-02 + Na 2.007e-02 2.007e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.994 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 2309 + Density (g/cm³) = 0.99788 + Volume (L) = 1.00330 + Viscosity (mPa s) = 0.89214 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.007e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.410e-18 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.734e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (17 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.95830 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.152e-07 9.984e-08 -6.938 -7.001 -0.062 -3.98 + H+ 1.152e-07 1.013e-07 -6.938 -6.994 -0.056 0.00 + H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.07 +Cl 2.007e-02 + Cl- 2.007e-02 1.743e-02 -1.698 -1.759 -0.061 18.18 +Na 2.007e-02 + Na+ 2.007e-02 1.753e-02 -1.698 -1.756 -0.059 -1.32 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.10 -3.51 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 6. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.019e-02 5.019e-02 + Na 5.019e-02 5.019e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.990 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 5543 + Density (g/cm³) = 0.99912 + Volume (L) = 1.00382 + Viscosity (mPa s) = 0.89463 + Activity of water = 0.998 + Ionic strength (mol/kgw) = 5.019e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.415e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.691e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (21 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.94355 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.219e-07 9.879e-08 -6.914 -7.005 -0.091 -3.87 + H+ 1.219e-07 1.023e-07 -6.914 -6.990 -0.076 0.00 + H2O 5.551e+01 9.983e-01 1.744 -0.001 0.000 18.07 +Cl 5.019e-02 + Cl- 5.019e-02 4.091e-02 -1.299 -1.388 -0.089 18.25 +Na 5.019e-02 + Na+ 5.019e-02 4.148e-02 -1.299 -1.382 -0.083 -1.21 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -4.35 -2.77 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 7. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.005e-01 1.005e-01 + Na 1.005e-01 1.005e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.984 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 10651 + Density (g/cm³) = 1.00117 + Volume (L) = 1.00470 + Viscosity (mPa s) = 0.89858 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.005e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 9.357e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -8.175e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (25 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.93245 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.280e-07 9.715e-08 -6.893 -7.013 -0.120 -3.73 + H+ 1.280e-07 1.038e-07 -6.893 -6.984 -0.091 0.00 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +Cl 1.005e-01 + Cl- 1.005e-01 7.712e-02 -0.998 -1.113 -0.115 18.34 +Na 1.005e-01 + Na+ 1.005e-01 7.910e-02 -0.998 -1.102 -0.104 -1.09 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -3.80 -2.21 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 8. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.256e-01 1.256e-01 + Na 1.256e-01 1.256e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.981 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 13118 + Density (g/cm³) = 1.00219 + Volume (L) = 1.00514 + Viscosity (mPa s) = 0.90052 + Activity of water = 0.996 + Ionic strength (mol/kgw) = 1.256e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.314e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.441e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (29 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92926 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.300e-07 9.637e-08 -6.886 -7.016 -0.130 -3.67 + H+ 1.300e-07 1.046e-07 -6.886 -6.981 -0.095 0.00 + H2O 5.551e+01 9.958e-01 1.744 -0.002 0.000 18.07 +Cl 1.256e-01 + Cl- 1.256e-01 9.440e-02 -0.901 -1.025 -0.124 18.37 +Na 1.256e-01 + Na+ 1.256e-01 9.735e-02 -0.901 -1.012 -0.111 -1.04 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -3.62 -2.04 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 9. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.508e-01 1.508e-01 + Na 1.508e-01 1.508e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.977 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 15542 + Density (g/cm³) = 1.00321 + Volume (L) = 1.00559 + Viscosity (mPa s) = 0.90246 + Activity of water = 0.995 + Ionic strength (mol/kgw) = 1.508e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.043e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.084e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (34 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92690 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.317e-07 9.561e-08 -6.880 -7.020 -0.139 -3.61 + H+ 1.317e-07 1.053e-07 -6.880 -6.977 -0.097 0.00 + H2O 5.551e+01 9.950e-01 1.744 -0.002 0.000 18.07 +Cl 1.508e-01 + Cl- 1.508e-01 1.113e-01 -0.821 -0.953 -0.132 18.40 +Na 1.508e-01 + Na+ 1.508e-01 1.154e-01 -0.821 -0.938 -0.116 -1.00 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.47 -1.89 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 10. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.761e-01 1.761e-01 + Na 1.761e-01 1.761e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.974 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 17927 + Density (g/cm³) = 1.00422 + Volume (L) = 1.00604 + Viscosity (mPa s) = 0.90441 + Activity of water = 0.994 + Ionic strength (mol/kgw) = 1.761e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.822e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.238e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (39 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92513 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.331e-07 9.486e-08 -6.876 -7.023 -0.147 -3.55 + H+ 1.331e-07 1.061e-07 -6.876 -6.974 -0.098 0.00 + H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 +Cl 1.761e-01 + Cl- 1.761e-01 1.279e-01 -0.754 -0.893 -0.139 18.43 +Na 1.761e-01 + Na+ 1.761e-01 1.332e-01 -0.754 -0.875 -0.121 -0.96 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.35 -1.77 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 11. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.013e-01 2.013e-01 + Na 2.013e-01 2.013e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.971 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 20280 + Density (g/cm³) = 1.00524 + Volume (L) = 1.00649 + Viscosity (mPa s) = 0.90635 + Activity of water = 0.993 + Ionic strength (mol/kgw) = 2.013e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.594e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -4.788e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (44 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92378 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.342e-07 9.413e-08 -6.872 -7.026 -0.154 -3.50 + H+ 1.342e-07 1.068e-07 -6.872 -6.971 -0.099 0.00 + H2O 5.551e+01 9.933e-01 1.744 -0.003 0.000 18.07 +Cl 2.013e-01 + Cl- 2.013e-01 1.442e-01 -0.696 -0.841 -0.145 18.46 +Na 2.013e-01 + Na+ 2.013e-01 1.510e-01 -0.696 -0.821 -0.125 -0.93 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.24 -1.66 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 12. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.518e-01 2.518e-01 + Na 2.518e-01 2.518e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.966 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 24893 + Density (g/cm³) = 1.00726 + Volume (L) = 1.00741 + Viscosity (mPa s) = 0.91026 + Activity of water = 0.992 + Ionic strength (mol/kgw) = 2.518e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.359e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -9.353e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (49 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92202 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.360e-07 9.271e-08 -6.866 -7.033 -0.166 -3.39 + H+ 1.360e-07 1.083e-07 -6.866 -6.966 -0.099 0.00 + H2O 5.551e+01 9.917e-01 1.744 -0.004 0.000 18.07 +Cl 2.518e-01 + Cl- 2.518e-01 1.762e-01 -0.599 -0.754 -0.155 18.51 +Na 2.518e-01 + Na+ 2.518e-01 1.861e-01 -0.599 -0.730 -0.131 -0.87 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.07 -1.48 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 13. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.025e-01 3.025e-01 + Na 3.025e-01 3.025e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.960 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 29408 + Density (g/cm³) = 1.00927 + Volume (L) = 1.00833 + Viscosity (mPa s) = 0.91420 + Activity of water = 0.990 + Ionic strength (mol/kgw) = 3.025e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 8.240e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.635e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (54 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92111 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.373e-07 9.134e-08 -6.862 -7.039 -0.177 -3.29 + H+ 1.373e-07 1.097e-07 -6.862 -6.960 -0.098 0.00 + H2O 5.551e+01 9.900e-01 1.744 -0.004 0.000 18.07 +Cl 3.025e-01 + Cl- 3.025e-01 2.075e-01 -0.519 -0.683 -0.164 18.55 +Na 3.025e-01 + Na+ 3.025e-01 2.212e-01 -0.519 -0.655 -0.136 -0.81 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -2.92 -1.34 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 14. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.041e-01 4.041e-01 + Na 4.041e-01 4.041e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.948 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 38178 + Density (g/cm³) = 1.01327 + Volume (L) = 1.01020 + Viscosity (mPa s) = 0.92222 + Activity of water = 0.987 + Ionic strength (mol/kgw) = 4.041e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.440e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = -4.003e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (59 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92090 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.390e-07 8.870e-08 -6.857 -7.052 -0.195 -3.10 + H+ 1.390e-07 1.126e-07 -6.857 -6.948 -0.091 0.00 + H2O 5.551e+01 9.867e-01 1.744 -0.006 0.000 18.07 +Cl 4.041e-01 + Cl- 4.041e-01 2.686e-01 -0.394 -0.571 -0.177 18.63 +Na 4.041e-01 + Na+ 4.041e-01 2.911e-01 -0.394 -0.536 -0.142 -0.71 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.69 -1.11 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 15. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.060e-01 5.060e-01 + Na 5.060e-01 5.060e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.937 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 46654 + Density (g/cm³) = 1.01726 + Volume (L) = 1.01211 + Viscosity (mPa s) = 0.93045 + Activity of water = 0.983 + Ionic strength (mol/kgw) = 5.060e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.271e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = -8.064e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (64 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92205 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.397e-07 8.618e-08 -6.855 -7.065 -0.210 -2.92 + H+ 1.397e-07 1.155e-07 -6.855 -6.937 -0.083 0.00 + H2O 5.551e+01 9.833e-01 1.744 -0.007 0.000 18.07 +Cl 5.060e-01 + Cl- 5.060e-01 3.282e-01 -0.296 -0.484 -0.188 18.69 +Na 5.060e-01 + Na+ 5.060e-01 3.615e-01 -0.296 -0.442 -0.146 -0.63 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.51 -0.93 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 16. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 6.084e-01 6.084e-01 + Na 6.084e-01 6.084e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.927 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 54879 + Density (g/cm³) = 1.02122 + Volume (L) = 1.01404 + Viscosity (mPa s) = 0.93890 + Activity of water = 0.980 + Ionic strength (mol/kgw) = 6.084e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.321e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.431e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (69 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92407 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.398e-07 8.377e-08 -6.854 -7.077 -0.223 -2.74 + H+ 1.398e-07 1.184e-07 -6.854 -6.927 -0.072 0.00 + H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.07 +Cl 6.084e-01 + Cl- 6.084e-01 3.868e-01 -0.216 -0.412 -0.197 18.75 +Na 6.084e-01 + Na+ 6.084e-01 4.327e-01 -0.216 -0.364 -0.148 -0.55 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.36 -0.78 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 17. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 7.112e-01 7.112e-01 + Na 7.112e-01 7.112e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.916 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 62866 + Density (g/cm³) = 1.02516 + Volume (L) = 1.01600 + Viscosity (mPa s) = 0.94759 + Activity of water = 0.977 + Ionic strength (mol/kgw) = 7.112e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.581e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.323e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (74 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92671 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.395e-07 8.144e-08 -6.855 -7.089 -0.234 -2.57 + H+ 1.395e-07 1.214e-07 -6.855 -6.916 -0.061 0.00 + H2O 5.551e+01 9.765e-01 1.744 -0.010 0.000 18.07 +Cl 7.112e-01 + Cl- 7.112e-01 4.448e-01 -0.148 -0.352 -0.204 18.81 +Na 7.112e-01 + Na+ 7.112e-01 5.050e-01 -0.148 -0.297 -0.149 -0.48 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.23 -0.65 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 18. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.144e-01 8.144e-01 + Na 8.144e-01 8.144e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.905 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 70642 + Density (g/cm³) = 1.02908 + Volume (L) = 1.01799 + Viscosity (mPa s) = 0.95654 + Activity of water = 0.973 + Ionic strength (mol/kgw) = 8.144e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.722e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -4.081e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (80 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.92983 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.389e-07 7.919e-08 -6.857 -7.101 -0.244 -2.40 + H+ 1.389e-07 1.244e-07 -6.857 -6.905 -0.048 0.00 + H2O 5.551e+01 9.731e-01 1.744 -0.012 0.000 18.07 +Cl 8.144e-01 + Cl- 8.144e-01 5.022e-01 -0.089 -0.299 -0.210 18.86 +Na 8.144e-01 + Na+ 8.144e-01 5.787e-01 -0.089 -0.238 -0.148 -0.41 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.12 -0.54 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 19. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 9.180e-01 9.180e-01 + Na 9.180e-01 9.180e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.895 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 78212 + Density (g/cm³) = 1.03299 + Volume (L) = 1.02000 + Viscosity (mPa s) = 0.96575 + Activity of water = 0.970 + Ionic strength (mol/kgw) = 9.180e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.388e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -5.841e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (86 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.93335 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.380e-07 1.274e-07 -6.860 -6.895 -0.034 0.00 + OH- 1.380e-07 7.700e-08 -6.860 -7.113 -0.253 -2.23 + H2O 5.551e+01 9.696e-01 1.744 -0.013 0.000 18.07 +Cl 9.180e-01 + Cl- 9.180e-01 5.594e-01 -0.037 -0.252 -0.215 18.91 +Na 9.180e-01 + Na+ 9.180e-01 6.541e-01 -0.037 -0.184 -0.147 -0.35 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.01 1.50 H2O + Halite -2.02 -0.44 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 20. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.022e+00 1.022e+00 + Na 1.022e+00 1.022e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.884 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 85584 + Density (g/cm³) = 1.03688 + Volume (L) = 1.02204 + Viscosity (mPa s) = 0.97524 + Activity of water = 0.966 + Ionic strength (mol/kgw) = 1.022e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.209e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -8.136e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (92 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.93720 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.368e-07 1.306e-07 -6.864 -6.884 -0.020 0.00 + OH- 1.368e-07 7.488e-08 -6.864 -7.126 -0.262 -2.07 + H2O 5.551e+01 9.661e-01 1.744 -0.015 0.000 18.07 +Cl 1.022e+00 + Cl- 1.022e+00 6.163e-01 0.009 -0.210 -0.220 18.95 +Na 1.022e+00 + Na+ 1.022e+00 7.312e-01 0.009 -0.136 -0.145 -0.30 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.01 1.50 H2O + Halite -1.93 -0.35 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 21. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.231e+00 1.231e+00 + Na 1.231e+00 1.231e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.863 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 99768 + Density (g/cm³) = 1.04462 + Volume (L) = 1.02618 + Viscosity (mPa s) = 0.99506 + Activity of water = 0.959 + Ionic strength (mol/kgw) = 1.231e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.757e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.427e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (98 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.94577 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.341e-07 7.081e-08 -6.873 -7.150 -0.277 -1.75 + H+ 1.341e-07 1.371e-07 -6.873 -6.863 0.009 0.00 + H2O 5.551e+01 9.589e-01 1.744 -0.018 0.000 18.07 +Cl 1.231e+00 + Cl- 1.231e+00 7.302e-01 0.090 -0.137 -0.227 19.04 +Na 1.231e+00 + Na+ 1.231e+00 8.917e-01 0.090 -0.050 -0.140 -0.19 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.02 1.50 H2O + Halite -1.77 -0.19 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 22. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.443e+00 1.443e+00 + Na 1.443e+00 1.443e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.842 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 113227 + Density (g/cm³) = 1.05231 + Volume (L) = 1.03041 + Viscosity (mPa s) = 1.01606 + Activity of water = 0.952 + Ionic strength (mol/kgw) = 1.443e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -4.967e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.252e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (104 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.95533 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.309e-07 1.439e-07 -6.883 -6.842 0.041 0.00 + OH- 1.309e-07 6.694e-08 -6.883 -7.174 -0.291 -1.43 + H2O 5.551e+01 9.516e-01 1.744 -0.022 0.000 18.07 +Cl 1.443e+00 + Cl- 1.443e+00 8.446e-01 0.159 -0.073 -0.232 19.12 +Na 1.443e+00 + Na+ 1.443e+00 1.062e+00 0.159 0.026 -0.133 -0.09 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.02 1.50 H2O + Halite -1.63 -0.05 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 23. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.656e+00 1.656e+00 + Na 1.656e+00 1.656e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.821 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 125980 + Density (g/cm³) = 1.05994 + Volume (L) = 1.03474 + Viscosity (mPa s) = 1.03829 + Activity of water = 0.944 + Ionic strength (mol/kgw) = 1.656e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -5.167e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.392e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (110 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.96577 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.274e-07 1.510e-07 -6.895 -6.821 0.074 0.00 + OH- 1.274e-07 6.326e-08 -6.895 -7.199 -0.304 -1.12 + H2O 5.551e+01 9.440e-01 1.744 -0.025 0.000 18.07 +Cl 1.656e+00 + Cl- 1.656e+00 9.600e-01 0.219 -0.018 -0.237 19.19 +Na 1.656e+00 + Na+ 1.656e+00 1.243e+00 0.219 0.094 -0.125 0.00 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.03 1.50 H2O + Halite -1.50 0.08 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 24. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.871e+00 1.871e+00 + Na 1.871e+00 1.871e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.800 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 138047 + Density (g/cm³) = 1.06753 + Volume (L) = 1.03915 + Viscosity (mPa s) = 1.06179 + Activity of water = 0.936 + Ionic strength (mol/kgw) = 1.871e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.758e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -4.806e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (116 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.97700 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.236e-07 5.975e-08 -6.908 -7.224 -0.316 -0.81 + H+ 1.236e-07 1.586e-07 -6.908 -6.800 0.108 0.00 + H2O 5.551e+01 9.363e-01 1.744 -0.029 0.000 18.07 +Cl 1.871e+00 + Cl- 1.871e+00 1.077e+00 0.272 0.032 -0.240 19.25 +Na 1.871e+00 + Na+ 1.871e+00 1.436e+00 0.272 0.157 -0.115 0.09 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.03 1.50 H2O + Halite -1.39 0.19 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 25. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.087e+00 2.087e+00 + Na 2.087e+00 2.087e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.778 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 149433 + Density (g/cm³) = 1.07506 + Volume (L) = 1.04365 + Viscosity (mPa s) = 1.08661 + Activity of water = 0.928 + Ionic strength (mol/kgw) = 2.087e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.479e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -6.452e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (122 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.98895 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.196e-07 5.640e-08 -6.922 -7.249 -0.327 -0.50 + H+ 1.196e-07 1.666e-07 -6.922 -6.778 0.144 0.00 + H2O 5.551e+01 9.283e-01 1.744 -0.032 0.000 18.07 +Cl 2.087e+00 + Cl- 2.087e+00 1.195e+00 0.320 0.078 -0.242 19.32 +Na 2.087e+00 + Na+ 2.087e+00 1.643e+00 0.320 0.216 -0.104 0.17 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.54 -0.03 1.50 H2O + Halite -1.29 0.29 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 26. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.638e+00 2.638e+00 + Na 2.638e+00 2.638e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.724 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 175053 + Density (g/cm³) = 1.09373 + Volume (L) = 1.05528 + Viscosity (mPa s) = 1.15485 + Activity of water = 0.907 + Ionic strength (mol/kgw) = 2.638e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.143e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.180e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (128 overall) + Gamma iterations = 4 + Osmotic coefficient = 1.02184 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.094e-07 4.866e-08 -6.961 -7.313 -0.352 0.27 + H+ 1.094e-07 1.887e-07 -6.961 -6.724 0.237 0.00 + H2O 5.551e+01 9.074e-01 1.744 -0.042 0.000 18.07 +Cl 2.638e+00 + Cl- 2.638e+00 1.502e+00 0.421 0.177 -0.245 19.46 +Na 2.638e+00 + Na+ 2.638e+00 2.236e+00 0.421 0.349 -0.072 0.37 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.55 -0.04 1.50 H2O + Halite -1.06 0.53 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 27. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.203e+00 3.203e+00 + Na 3.203e+00 3.203e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.669 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 196711 + Density (g/cm³) = 1.11215 + Volume (L) = 1.06745 + Viscosity (mPa s) = 1.23243 + Activity of water = 0.885 + Ionic strength (mol/kgw) = 3.203e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.290e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.846e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (134 overall) + Gamma iterations = 4 + Osmotic coefficient = 1.05863 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 9.896e-08 4.176e-08 -7.005 -7.379 -0.375 1.04 + H+ 9.896e-08 2.145e-07 -7.005 -6.669 0.336 0.00 + H2O 5.551e+01 8.850e-01 1.744 -0.053 0.000 18.07 +Cl 3.203e+00 + Cl- 3.203e+00 1.828e+00 0.505 0.262 -0.244 19.59 +Na 3.203e+00 + Na+ 3.203e+00 2.960e+00 0.505 0.471 -0.034 0.54 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.56 -0.05 1.50 H2O + Halite -0.85 0.73 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 28. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.781e+00 3.781e+00 + Na 3.781e+00 3.781e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.612 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 214616 + Density (g/cm³) = 1.13033 + Volume (L) = 1.08018 + Viscosity (mPa s) = 1.32017 + Activity of water = 0.861 + Ionic strength (mol/kgw) = 3.781e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.393e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.498e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (140 overall) + Gamma iterations = 4 + Osmotic coefficient = 1.09907 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 8.876e-08 3.563e-08 -7.052 -7.448 -0.396 1.82 + H+ 8.876e-08 2.446e-07 -7.052 -6.612 0.440 0.00 + H2O 5.551e+01 8.610e-01 1.744 -0.065 0.000 18.07 +Cl 3.781e+00 + Cl- 3.781e+00 2.175e+00 0.578 0.337 -0.240 19.71 +Na 3.781e+00 + Na+ 3.781e+00 3.857e+00 0.578 0.586 0.009 0.71 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.57 -0.07 1.50 H2O + Halite -0.66 0.92 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 29. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.374e+00 4.374e+00 + Na 4.374e+00 4.374e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.553 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 229009 + Density (g/cm³) = 1.14828 + Volume (L) = 1.09348 + Viscosity (mPa s) = 1.41895 + Activity of water = 0.835 + Ionic strength (mol/kgw) = 4.374e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.945e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.941e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (146 overall) + Gamma iterations = 4 + Osmotic coefficient = 1.14305 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.898e-08 3.019e-08 -7.102 -7.520 -0.418 2.60 + H+ 7.898e-08 2.800e-07 -7.102 -6.553 0.550 0.00 + H2O 5.551e+01 8.352e-01 1.744 -0.078 0.000 18.07 +Cl 4.374e+00 + Cl- 4.374e+00 2.548e+00 0.641 0.406 -0.235 19.83 +Na 4.374e+00 + Na+ 4.374e+00 4.983e+00 0.641 0.697 0.057 0.87 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.58 -0.08 1.50 H2O + Halite -0.48 1.10 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 30. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.983e+00 4.983e+00 + Na 4.983e+00 4.983e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.492 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 240153 + Density (g/cm³) = 1.16602 + Volume (L) = 1.10736 + Viscosity (mPa s) = 1.52972 + Activity of water = 0.808 + Ionic strength (mol/kgw) = 4.983e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.766e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.836e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (152 overall) + Gamma iterations = 4 + Osmotic coefficient = 1.19049 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.976e-08 2.540e-08 -7.156 -7.595 -0.439 3.40 + H+ 6.976e-08 3.219e-07 -7.156 -6.492 0.664 0.00 + H2O 5.551e+01 8.076e-01 1.744 -0.093 0.000 18.07 +Cl 4.983e+00 + Cl- 4.983e+00 2.952e+00 0.697 0.470 -0.227 19.93 +Na 4.983e+00 + Na+ 4.983e+00 6.410e+00 0.697 0.807 0.109 1.02 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.60 -0.09 1.50 H2O + Halite -0.30 1.28 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 31. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.609e+00 5.609e+00 + Na 5.609e+00 5.609e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.430 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 248337 + Density (g/cm³) = 1.18357 + Volume (L) = 1.12188 + Viscosity (mPa s) = 1.65362 + Activity of water = 0.778 + Ionic strength (mol/kgw) = 5.609e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.731e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.956e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 (160 overall) + Gamma iterations = 5 + Osmotic coefficient = 1.24147 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.117e-08 2.119e-08 -7.213 -7.674 -0.460 4.21 + H+ 6.117e-08 3.717e-07 -7.213 -6.430 0.784 0.00 + H2O 5.551e+01 7.781e-01 1.744 -0.109 0.000 18.07 +Cl 5.609e+00 + Cl- 5.609e+00 3.390e+00 0.749 0.530 -0.219 20.04 +Na 5.609e+00 + Na+ 5.609e+00 8.243e+00 0.749 0.916 0.167 1.16 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.61 -0.11 1.50 H2O + Halite -0.14 1.45 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 32. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 6.059e+00 6.059e+00 + Na 6.059e+00 6.059e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.385 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 252456 + Density (g/cm³) = 1.19574 + Volume (L) = 1.13243 + Viscosity (mPa s) = 1.74881 + Activity of water = 0.756 + Ionic strength (mol/kgw) = 6.059e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.256e-18 + Temperature (°C) = 25.00 + Electrical balance (eq) = -4.233e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 (168 overall) + Gamma iterations = 5 + Osmotic coefficient = 1.27929 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.555e-08 4.123e-07 -7.255 -6.385 0.870 0.00 + OH- 5.555e-08 1.857e-08 -7.255 -7.731 -0.476 4.79 + H2O 5.551e+01 7.563e-01 1.744 -0.121 0.000 18.07 +Cl 6.059e+00 + Cl- 6.059e+00 3.719e+00 0.782 0.570 -0.212 20.10 +Na 6.059e+00 + Na+ 6.059e+00 9.842e+00 0.782 0.993 0.211 1.27 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.62 -0.12 1.50 H2O + Halite -0.02 1.56 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + SOLUTION_SPREAD + temp 25 + units mol/kgw + number Mg Cl pH# mS/cm + 1 1.0030e-04 2.0059e-04 7 charge 0.025 + 2 4.0119e-04 8.0237e-04 7 charge 0.100 + 3 1.6048e-03 3.2096e-03 7 charge 0.391 + 4 2.5075e-03 5.0150e-03 7 charge 0.598 + 5 4.9149e-03 9.8298e-03 7 charge 1.12 + 6 1.0031e-02 2.0062e-02 7 charge 2.21 + 7 2.2575e-02 4.5149e-02 7 charge 4.73 + 8 5.3104e-02 1.0621e-01 7 charge 10.31 + 9 7.3203e-02 1.4641e-01 7 charge 13.77 + 10 1.0288e-01 2.0576e-01 7 charge 18.62 + 11 2.0380e-01 4.0760e-01 7 charge 33.94 + 12 3.0503e-01 6.1006e-01 7 charge 47.71 + 13 4.1386e-01 8.2772e-01 7 charge 61.20 + 14 5.1032e-01 1.0206e+00 7 charge 72.13 + 15 6.1724e-01 1.2345e+00 7 charge 83.20 + 16 7.1735e-01 1.4347e+00 7 charge 92.31 + 17 8.2545e-01 1.6509e+00 7 charge 102.13 + 18 9.4151e-01 1.8830e+00 7 charge 111.83 + 19 1.0234e+00 2.0469e+00 7 charge 116.21 + 20 1.5682e+00 3.1363e+00 7 charge 145.31 + 21 2.0879e+00 4.1758e+00 7 charge 157.95 + 22 2.6987e+00 5.3973e+00 7 charge 162.88 + 23 3.2442e+00 6.4884e+00 7 charge 153.79 + 24 3.8599e+00 7.7198e+00 7 charge 140.98 + 25 4.5032e+00 9.0064e+00 7 charge 124.90 + 26 5.1679e+00 1.0336e+01 7 charge 101.26 + 27 5.9130e+00 1.1826e+01 7 charge 79.33 + USER_GRAPH + -headings MgCl2 + 10 DATA 0.025, 0.100, 0.391, 0.598, 1.12, 2.21, 4.73, 10.31, 13.77, 18.62, 33.94, 47.71, 61.20, 72.13, 83.20, 92.31, 102.13, 111.83, 116.21, 145.31, 157.95, 162.88, 153.79, 140.98, 124.90, 101.26, 79.33 + 20 dim EC_meas(50) : for i = 1 to cell_no : READ EC_meas(i) : next i + 30 plot_xy tot("Mg"), EC_meas(cell_no) , line_width = 0 + 40 plot_xy tot("Mg"), SC / 1e3, symbol = None, color = Blue + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.006e-04 2.006e-04 + Mg 1.003e-04 1.003e-04 + +----------------------------Description of solution---------------------------- + + pH = 7.015 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 25 + Density (g/cm³) = 0.99705 + Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89027 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.010e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.000e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.466e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 + Gamma iterations = 2 + Osmotic coefficient = 0.98696 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.070e-07 1.048e-07 -6.971 -6.979 -0.009 -4.12 + H+ 9.852e-08 9.654e-08 -7.006 -7.015 -0.009 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 2.006e-04 + Cl- 2.006e-04 1.966e-04 -3.698 -3.706 -0.009 18.06 +Mg 1.003e-04 + Mg+2 1.003e-04 9.267e-05 -3.999 -4.033 -0.034 -21.87 + MgOH+ 1.520e-09 1.490e-09 -8.818 -8.827 -0.009 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -16.04 -11.45 4.59 MgCl2:6H2O + Brucite -7.11 -17.99 -10.88 Mg(OH)2 + H2O(g) -1.50 -0.00 1.50 H2O + MgCl2_2H2O -26.00 -11.45 14.56 MgCl2:2H2O + MgCl2_4H2O -18.42 -11.45 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.024e-04 8.024e-04 + Mg 4.012e-04 4.012e-04 + +----------------------------Description of solution---------------------------- + + pH = 7.006 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 99 + Density (g/cm³) = 0.99708 + Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89060 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.204e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.000e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.919e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 (7 overall) + Gamma iterations = 2 + Osmotic coefficient = 0.97494 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.069e-07 1.027e-07 -6.971 -6.989 -0.018 -4.10 + H+ 1.026e-07 9.858e-08 -6.989 -7.006 -0.017 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 8.024e-04 + Cl- 8.024e-04 7.716e-04 -3.096 -3.113 -0.017 18.08 +Mg 4.012e-04 + Mg+2 4.012e-04 3.440e-04 -3.397 -3.463 -0.067 -21.81 + MgOH+ 5.627e-09 5.417e-09 -8.250 -8.266 -0.016 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -14.28 -9.69 4.59 MgCl2:6H2O + Brucite -6.56 -17.44 -10.88 Mg(OH)2 + H2O(g) -1.50 -0.00 1.50 H2O + MgCl2_2H2O -24.25 -9.69 14.56 MgCl2:2H2O + MgCl2_4H2O -16.67 -9.69 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 3. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.210e-03 3.210e-03 + Mg 1.605e-03 1.605e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.960 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 383 + Density (g/cm³) = 0.99717 + Volume (L) = 1.00299 + Viscosity (mPa s) = 0.89148 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.814e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.177e-20 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.918e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (12 overall) + Gamma iterations = 2 + Osmotic coefficient = 0.95368 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.182e-07 1.097e-07 -6.927 -6.960 -0.033 0.00 + OH- 1.000e-07 9.224e-08 -7.000 -7.035 -0.035 -4.07 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 3.210e-03 + Cl- 3.210e-03 2.978e-03 -2.494 -2.526 -0.033 18.11 +Mg 1.605e-03 + Mg+2 1.605e-03 1.200e-03 -2.795 -2.921 -0.126 -21.70 + MgOH+ 1.820e-08 1.698e-08 -7.740 -7.770 -0.030 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -12.57 -7.97 4.59 MgCl2:6H2O + Brucite -6.11 -16.99 -10.88 Mg(OH)2 + H2O(g) -1.50 -0.00 1.50 H2O + MgCl2_2H2O -22.53 -7.97 14.56 MgCl2:2H2O + MgCl2_4H2O -14.95 -7.97 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 4. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.015e-03 5.015e-03 + Mg 2.508e-03 2.508e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.944 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 589 + Density (g/cm³) = 0.99724 + Volume (L) = 1.00300 + Viscosity (mPa s) = 0.89204 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 7.523e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -5.290e-19 + Temperature (°C) = 25.00 + Electrical balance (eq) = 5.923e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (17 overall) + Gamma iterations = 2 + Osmotic coefficient = 0.94431 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.246e-07 1.137e-07 -6.905 -6.944 -0.039 0.00 + OH- 9.847e-08 8.897e-08 -7.007 -7.051 -0.044 -4.05 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 5.015e-03 + Cl- 5.015e-03 4.575e-03 -2.300 -2.340 -0.040 18.13 +Mg 2.508e-03 + Mg+2 2.507e-03 1.762e-03 -2.601 -2.754 -0.153 -21.65 + MgOH+ 2.610e-08 2.404e-08 -7.583 -7.619 -0.036 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -12.03 -7.43 4.59 MgCl2:6H2O + Brucite -5.98 -16.86 -10.88 Mg(OH)2 + H2O(g) -1.50 -0.00 1.50 H2O + MgCl2_2H2O -21.99 -7.43 14.56 MgCl2:2H2O + MgCl2_4H2O -14.41 -7.43 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 5. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 9.830e-03 9.830e-03 + Mg 4.915e-03 4.915e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.911 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 1122 + Density (g/cm³) = 0.99744 + Volume (L) = 1.00304 + Viscosity (mPa s) = 0.89338 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.474e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.233e-18 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.759e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (22 overall) + Gamma iterations = 2 + Osmotic coefficient = 0.92781 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.383e-07 1.227e-07 -6.859 -6.911 -0.052 0.00 + OH- 9.506e-08 8.249e-08 -7.022 -7.084 -0.062 -4.01 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 +Cl 9.830e-03 + Cl- 9.830e-03 8.687e-03 -2.007 -2.061 -0.054 18.16 +Mg 4.915e-03 + Mg+2 4.915e-03 3.080e-03 -2.308 -2.511 -0.203 -21.55 + MgOH+ 4.321e-08 3.897e-08 -7.364 -7.409 -0.045 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -11.23 -6.63 4.59 MgCl2:6H2O + Brucite -5.80 -16.68 -10.88 Mg(OH)2 + H2O(g) -1.50 -0.00 1.50 H2O + MgCl2_2H2O -21.19 -6.63 14.56 MgCl2:2H2O + MgCl2_4H2O -13.61 -6.63 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 6. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.006e-02 2.006e-02 + Mg 1.003e-02 1.003e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.864 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 2205 + Density (g/cm³) = 0.99785 + Volume (L) = 1.00312 + Viscosity (mPa s) = 0.89595 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.009e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.839e-18 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.887e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (28 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.90788 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.600e-07 1.369e-07 -6.796 -6.864 -0.068 0.00 + OH- 9.045e-08 7.388e-08 -7.044 -7.131 -0.088 -3.94 + H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07 +Cl 2.006e-02 + Cl- 2.006e-02 1.698e-02 -1.698 -1.770 -0.072 18.21 +Mg 1.003e-02 + Mg+2 1.003e-02 5.417e-03 -1.999 -2.266 -0.268 -21.43 + MgOH+ 6.960e-08 6.139e-08 -7.157 -7.212 -0.055 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -10.40 -5.81 4.59 MgCl2:6H2O + Brucite -5.65 -16.53 -10.88 Mg(OH)2 + H2O(g) -1.50 -0.00 1.50 H2O + MgCl2_2H2O -20.36 -5.81 14.56 MgCl2:2H2O + MgCl2_4H2O -12.79 -5.81 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 7. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.515e-02 4.515e-02 + Mg 2.258e-02 2.258e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.516 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 4696 + Density (g/cm³) = 0.99884 + Volume (L) = 1.00331 + Viscosity (mPa s) = 0.90177 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 6.772e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.000e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = 4.046e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 8 (36 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.88483 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.495e-07 3.321e-07 -6.347 -6.479 -0.131 -3.82 + H+ 3.719e-08 3.045e-08 -7.430 -7.516 -0.087 0.00 + H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000 18.07 +Cl 4.515e-02 + Cl- 4.515e-02 3.590e-02 -1.345 -1.445 -0.100 18.29 +Mg 2.258e-02 + Mg+2 2.257e-02 1.001e-02 -1.646 -1.999 -0.353 -21.24 + MgOH+ 5.877e-07 5.099e-07 -6.231 -6.293 -0.062 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -9.48 -4.89 4.59 MgCl2:6H2O + Brucite -4.08 -14.96 -10.88 Mg(OH)2 + H2O(g) -1.50 -0.00 1.50 H2O + MgCl2_2H2O -19.45 -4.89 14.56 MgCl2:2H2O + MgCl2_4H2O -11.87 -4.89 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 8. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.062e-01 1.062e-01 + Mg 5.310e-02 5.310e-02 + +----------------------------Description of solution---------------------------- + + pH = 5.796 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 10259 + Density (g/cm³) = 1.00124 + Volume (L) = 1.00381 + Viscosity (mPa s) = 0.91505 + Activity of water = 0.998 + Ionic strength (mol/kgw) = 1.593e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.000e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -6.869e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 (43 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.86618 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.031e-06 1.601e-06 -5.692 -5.796 -0.103 0.00 + OH- 1.001e-08 6.306e-09 -8.000 -8.200 -0.201 -3.59 + H2O 5.551e+01 9.975e-01 1.744 -0.001 0.000 18.07 +Cl 1.062e-01 + Cl- 1.062e-01 7.794e-02 -0.974 -1.108 -0.134 18.41 +Mg 5.310e-02 + Mg+2 5.310e-02 1.895e-02 -1.275 -1.722 -0.447 -21.00 + MgOH+ 2.096e-08 1.833e-08 -7.679 -7.737 -0.058 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -8.54 -3.95 4.59 MgCl2:6H2O + Brucite -7.24 -18.12 -10.88 Mg(OH)2 + H2O(g) -1.50 -0.00 1.50 H2O + MgCl2_2H2O -18.50 -3.94 14.56 MgCl2:2H2O + MgCl2_4H2O -10.92 -3.94 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 9. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.464e-01 1.464e-01 + Mg 7.320e-02 7.320e-02 + +----------------------------Description of solution---------------------------- + + pH = 5.502 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 13687 + Density (g/cm³) = 1.00282 + Volume (L) = 1.00414 + Viscosity (mPa s) = 0.92352 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 2.196e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -4.000e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.368e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 (50 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.86258 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 4.019e-06 3.147e-06 -5.396 -5.502 -0.106 0.00 + OH- 5.508e-09 3.205e-09 -8.259 -8.494 -0.235 -3.46 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +Cl 1.464e-01 + Cl- 1.464e-01 1.039e-01 -0.834 -0.983 -0.149 18.48 +Mg 7.320e-02 + Mg+2 7.320e-02 2.424e-02 -1.135 -1.616 -0.480 -20.89 + MgOH+ 1.344e-08 1.191e-08 -7.871 -7.924 -0.052 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -8.18 -3.59 4.59 MgCl2:6H2O + Brucite -7.72 -18.60 -10.88 Mg(OH)2 + H2O(g) -1.50 -0.00 1.50 H2O + MgCl2_2H2O -18.14 -3.59 14.56 MgCl2:2H2O + MgCl2_4H2O -10.57 -3.59 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 10. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.058e-01 2.058e-01 + Mg 1.029e-01 1.029e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.620 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 18518 + Density (g/cm³) = 1.00512 + Volume (L) = 1.00465 + Viscosity (mPa s) = 0.93585 + Activity of water = 0.995 + Ionic strength (mol/kgw) = 3.086e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.440e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.542e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 (57 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.86181 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.059e-07 2.397e-07 -6.514 -6.620 -0.106 0.00 + OH- 7.967e-08 4.202e-08 -7.099 -7.377 -0.278 -3.28 + H2O 5.551e+01 9.952e-01 1.744 -0.002 0.000 18.07 +Cl 2.058e-01 + Cl- 2.058e-01 1.408e-01 -0.687 -0.851 -0.165 18.56 +Mg 1.029e-01 + Mg+2 1.029e-01 3.174e-02 -0.988 -1.498 -0.511 -20.76 + MgOH+ 2.262e-07 2.046e-07 -6.645 -6.689 -0.044 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -7.81 -3.21 4.59 MgCl2:6H2O + Brucite -5.37 -16.25 -10.88 Mg(OH)2 + H2O(g) -1.50 -0.00 1.50 H2O + MgCl2_2H2O -17.76 -3.21 14.56 MgCl2:2H2O + MgCl2_4H2O -10.19 -3.21 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 11. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.076e-01 4.076e-01 + Mg 2.038e-01 2.038e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.510 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 33541 + Density (g/cm³) = 1.01288 + Volume (L) = 1.00644 + Viscosity (mPa s) = 0.97696 + Activity of water = 0.990 + Ionic strength (mol/kgw) = 6.114e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.063e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.753e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 (65 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.87391 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.782e-07 3.091e-07 -6.422 -6.510 -0.088 0.00 + OH- 7.918e-08 3.244e-08 -7.101 -7.489 -0.388 -2.73 + H2O 5.551e+01 9.904e-01 1.744 -0.004 0.000 18.07 +Cl 4.076e-01 + Cl- 4.076e-01 2.590e-01 -0.390 -0.587 -0.197 18.76 +Mg 2.038e-01 + Mg+2 2.038e-01 5.748e-02 -0.691 -1.240 -0.550 -20.46 + MgOH+ 2.990e-07 2.860e-07 -6.524 -6.544 -0.019 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -7.03 -2.44 4.59 MgCl2:6H2O + Brucite -5.34 -16.22 -10.88 Mg(OH)2 + H2O(g) -1.51 -0.00 1.50 H2O + MgCl2_2H2O -16.98 -2.42 14.56 MgCl2:2H2O + MgCl2_4H2O -9.41 -2.43 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 12. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 6.101e-01 6.101e-01 + Mg 3.050e-01 3.050e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.424 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 47075 + Density (g/cm³) = 1.02054 + Volume (L) = 1.00833 + Viscosity (mPa s) = 1.01772 + Activity of water = 0.985 + Ionic strength (mol/kgw) = 9.151e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.432e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = -9.485e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 (73 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.89427 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 4.318e-07 3.771e-07 -6.365 -6.424 -0.059 0.00 + OH- 7.824e-08 2.645e-08 -7.107 -7.578 -0.471 -2.24 + H2O 5.551e+01 9.854e-01 1.744 -0.006 0.000 18.07 +Cl 6.101e-01 + Cl- 6.101e-01 3.719e-01 -0.215 -0.430 -0.215 18.91 +Mg 3.050e-01 + Mg+2 3.050e-01 8.628e-02 -0.516 -1.064 -0.548 -20.24 + MgOH+ 3.536e-07 3.500e-07 -6.451 -6.456 -0.004 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -6.55 -1.96 4.59 MgCl2:6H2O + Brucite -5.34 -16.22 -10.88 Mg(OH)2 + H2O(g) -1.51 -0.01 1.50 H2O + MgCl2_2H2O -16.49 -1.94 14.56 MgCl2:2H2O + MgCl2_4H2O -8.93 -1.95 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 13. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.277e-01 8.277e-01 + Mg 4.139e-01 4.139e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.340 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 60333 + Density (g/cm³) = 1.02867 + Volume (L) = 1.01044 + Viscosity (mPa s) = 1.06153 + Activity of water = 0.980 + Ionic strength (mol/kgw) = 1.242e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.179e-14 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.333e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 (81 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.92057 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 4.813e-07 4.567e-07 -6.318 -6.340 -0.023 0.00 + OH- 7.629e-08 2.171e-08 -7.118 -7.663 -0.546 -1.73 + H2O 5.551e+01 9.796e-01 1.744 -0.009 0.000 18.07 +Cl 8.277e-01 + Cl- 8.277e-01 4.905e-01 -0.082 -0.309 -0.227 19.04 +Mg 4.139e-01 + Mg+2 4.139e-01 1.230e-01 -0.383 -0.910 -0.527 -20.03 + MgOH+ 4.050e-07 4.096e-07 -6.393 -6.388 0.005 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -6.18 -1.58 4.59 MgCl2:6H2O + Brucite -5.36 -16.24 -10.88 Mg(OH)2 + H2O(g) -1.51 -0.01 1.50 H2O + MgCl2_2H2O -16.10 -1.55 14.56 MgCl2:2H2O + MgCl2_4H2O -8.54 -1.56 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 14. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.021e+00 1.021e+00 + Mg 5.103e-01 5.103e-01 + +----------------------------Description of solution---------------------------- + + pH = 8.155 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 71142 + Density (g/cm³) = 1.03578 + Volume (L) = 1.01237 + Viscosity (mPa s) = 1.10059 + Activity of water = 0.974 + Ionic strength (mol/kgw) = 1.531e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.000e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.313e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 10 (91 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.94668 + Density of water = 0.99704 + Total H = 1.110125e+02 + Total O = 5.550626e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 5.664e-06 1.409e-06 -5.247 -5.851 -0.604 -1.30 + H+ 6.805e-09 7.000e-09 -8.167 -8.155 0.012 0.00 + H2O 5.551e+01 9.742e-01 1.744 -0.011 0.000 18.07 +Cl 1.021e+00 + Cl- 1.021e+00 5.949e-01 0.009 -0.226 -0.234 19.15 +Mg 5.103e-01 + Mg+2 5.103e-01 1.625e-01 -0.292 -0.789 -0.497 -19.87 + MgOH+ 3.434e-05 3.512e-05 -4.464 -4.455 0.010 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -5.90 -1.31 4.59 MgCl2:6H2O + Brucite -1.61 -12.49 -10.88 Mg(OH)2 + H2O(g) -1.51 -0.01 1.50 H2O + MgCl2_2H2O -15.82 -1.26 14.56 MgCl2:2H2O + MgCl2_4H2O -8.26 -1.29 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 15. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.235e+00 1.235e+00 + Mg 6.172e-01 6.172e-01 + +----------------------------Description of solution---------------------------- + + pH = 4.645 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 82223 + Density (g/cm³) = 1.04356 + Volume (L) = 1.01457 + Viscosity (mPa s) = 1.14445 + Activity of water = 0.968 + Ionic strength (mol/kgw) = 1.852e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.000e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.744e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 12 (103 overall) + Gamma iterations = 4 + Osmotic coefficient = 0.97823 + Density of water = 0.99704 + Total H = 1.110125e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.002e-05 2.263e-05 -4.699 -4.645 0.053 0.00 + OH- 1.994e-09 4.329e-10 -8.700 -9.364 -0.663 -0.84 + H2O 5.551e+01 9.679e-01 1.744 -0.014 0.000 18.07 +Cl 1.235e+00 + Cl- 1.235e+00 7.111e-01 0.091 -0.148 -0.240 19.25 +Mg 6.172e-01 + Mg+2 6.172e-01 2.166e-01 -0.210 -0.664 -0.455 -19.69 + MgOH+ 1.397e-08 1.438e-08 -7.855 -7.842 0.013 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -5.64 -1.05 4.59 MgCl2:6H2O + Brucite -8.51 -19.39 -10.88 Mg(OH)2 + H2O(g) -1.52 -0.01 1.50 H2O + MgCl2_2H2O -15.55 -0.99 14.56 MgCl2:2H2O + MgCl2_4H2O -8.00 -1.02 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 16. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.435e+00 1.435e+00 + Mg 7.174e-01 7.174e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.124 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 91801 + Density (g/cm³) = 1.05076 + Volume (L) = 1.01669 + Viscosity (mPa s) = 1.18625 + Activity of water = 0.962 + Ionic strength (mol/kgw) = 2.152e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.282e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.237e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 9 (112 overall) + Gamma iterations = 4 + Osmotic coefficient = 1.00990 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.054e-07 7.509e-07 -6.218 -6.124 0.094 0.00 + OH- 6.717e-08 1.296e-08 -7.173 -7.887 -0.715 -0.41 + H2O 5.551e+01 9.616e-01 1.744 -0.017 0.000 18.07 +Cl 1.435e+00 + Cl- 1.435e+00 8.207e-01 0.157 -0.086 -0.243 19.34 +Mg 7.174e-01 + Mg+2 7.173e-01 2.798e-01 -0.144 -0.553 -0.409 -19.54 + MgOH+ 5.382e-07 5.562e-07 -6.269 -6.255 0.014 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -5.42 -0.83 4.59 MgCl2:6H2O + Brucite -5.45 -16.33 -10.88 Mg(OH)2 + H2O(g) -1.52 -0.02 1.50 H2O + MgCl2_2H2O -15.32 -0.76 14.56 MgCl2:2H2O + MgCl2_4H2O -7.77 -0.79 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 17. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.651e+00 1.651e+00 + Mg 8.255e-01 8.255e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.049 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 101349 + Density (g/cm³) = 1.05844 + Volume (L) = 1.01904 + Viscosity (mPa s) = 1.23247 + Activity of water = 0.954 + Ionic strength (mol/kgw) = 2.476e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.680e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 5.795e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 9 (121 overall) + Gamma iterations = 4 + Osmotic coefficient = 1.04616 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.490e-07 8.929e-07 -6.188 -6.049 0.139 0.00 + OH- 6.320e-08 1.082e-08 -7.199 -7.966 -0.767 0.05 + H2O 5.551e+01 9.544e-01 1.744 -0.020 0.000 18.07 +Cl 1.651e+00 + Cl- 1.651e+00 9.409e-01 0.218 -0.026 -0.244 19.42 +Mg 8.255e-01 + Mg+2 8.254e-01 3.659e-01 -0.083 -0.437 -0.353 -19.38 + MgOH+ 5.858e-07 6.071e-07 -6.232 -6.217 0.015 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -5.20 -0.61 4.59 MgCl2:6H2O + Brucite -5.49 -16.37 -10.88 Mg(OH)2 + H2O(g) -1.52 -0.02 1.50 H2O + MgCl2_2H2O -15.09 -0.53 14.56 MgCl2:2H2O + MgCl2_4H2O -7.55 -0.57 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 18. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.883e+00 1.883e+00 + Mg 9.415e-01 9.415e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.427 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 110730 + Density (g/cm³) = 1.06659 + Volume (L) = 1.02161 + Viscosity (mPa s) = 1.28366 + Activity of water = 0.946 + Ionic strength (mol/kgw) = 2.824e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.000e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = 9.906e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 8 (129 overall) + Gamma iterations = 4 + Osmotic coefficient = 1.08719 + Density of water = 0.99704 + Total H = 1.110125e+02 + Total O = 5.550624e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.690e-06 2.560e-07 -5.772 -6.592 -0.820 0.53 + H+ 2.424e-08 3.741e-08 -7.615 -7.427 0.188 0.00 + H2O 5.551e+01 9.462e-01 1.744 -0.024 0.000 18.07 +Cl 1.883e+00 + Cl- 1.883e+00 1.072e+00 0.275 0.030 -0.245 19.51 +Mg 9.415e-01 + Mg+2 9.415e-01 4.852e-01 -0.026 -0.314 -0.288 -19.21 + MgOH+ 1.833e-05 1.905e-05 -4.737 -4.720 0.017 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -4.99 -0.40 4.59 MgCl2:6H2O + Brucite -2.62 -13.50 -10.88 Mg(OH)2 + H2O(g) -1.53 -0.02 1.50 H2O + MgCl2_2H2O -14.86 -0.30 14.56 MgCl2:2H2O + MgCl2_4H2O -7.33 -0.35 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 19. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.047e+00 2.047e+00 + Mg 1.023e+00 1.023e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.775 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 116843 + Density (g/cm³) = 1.07227 + Volume (L) = 1.02347 + Viscosity (mPa s) = 1.32098 + Activity of water = 0.940 + Ionic strength (mol/kgw) = 3.070e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.000e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.426e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 12 (141 overall) + Gamma iterations = 4 + Osmotic coefficient = 1.11738 + Density of water = 0.99704 + Total H = 1.110125e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.000e-04 1.677e-04 -4.000 -3.775 0.225 0.00 + OH- 4.070e-10 5.674e-11 -9.390 -10.246 -0.856 0.86 + H2O 5.551e+01 9.401e-01 1.744 -0.027 0.000 18.07 +Cl 2.047e+00 + Cl- 2.047e+00 1.167e+00 0.311 0.067 -0.244 19.56 +Mg 1.023e+00 + Mg+2 1.023e+00 5.910e-01 0.010 -0.228 -0.238 -19.09 + MgOH+ 4.939e-09 5.143e-09 -8.306 -8.289 0.018 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -4.85 -0.26 4.59 MgCl2:6H2O + Brucite -9.84 -20.72 -10.88 Mg(OH)2 + H2O(g) -1.53 -0.03 1.50 H2O + MgCl2_2H2O -14.70 -0.15 14.56 MgCl2:2H2O + MgCl2_4H2O -7.18 -0.20 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 20. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.136e+00 3.136e+00 + Mg 1.568e+00 1.568e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.537 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 147308 + Density (g/cm³) = 1.10876 + Volume (L) = 1.03657 + Viscosity (mPa s) = 1.60512 + Activity of water = 0.893 + Ionic strength (mol/kgw) = 4.704e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.000e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.700e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 12 (153 overall) + Gamma iterations = 4 + Osmotic coefficient = 1.33778 + Density of water = 0.99704 + Total H = 1.110125e+02 + Total O = 5.550632e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.713e-06 3.108e-07 -5.430 -6.507 -1.077 3.04 + H+ 9.669e-09 2.907e-08 -8.015 -7.537 0.478 0.00 + H2O 5.551e+01 8.928e-01 1.744 -0.049 0.000 18.07 +Cl 3.136e+00 + Cl- 3.136e+00 1.843e+00 0.496 0.266 -0.231 19.89 +Mg 1.568e+00 + Mg+2 1.568e+00 2.180e+00 0.195 0.338 0.143 -18.34 + MgOH+ 9.630e-05 1.039e-04 -4.016 -3.983 0.033 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -4.02 0.57 4.59 MgCl2:6H2O + Brucite -1.80 -12.68 -10.88 Mg(OH)2 + H2O(g) -1.55 -0.05 1.50 H2O + MgCl2_2H2O -13.79 0.77 14.56 MgCl2:2H2O + MgCl2_4H2O -6.31 0.67 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 21. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.176e+00 4.176e+00 + Mg 2.088e+00 2.088e+00 + +----------------------------Description of solution---------------------------- + + pH = 5.160 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 161437 + Density (g/cm³) = 1.14152 + Volume (L) = 1.05017 + Viscosity (mPa s) = 1.96543 + Activity of water = 0.837 + Ionic strength (mol/kgw) = 6.264e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 9.103e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 4.008e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 12 (165 overall) + Gamma iterations = 5 + Osmotic coefficient = 1.57197 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.270e-06 6.918e-06 -5.896 -5.160 0.736 0.00 + OH- 2.299e-08 1.225e-09 -7.638 -8.912 -1.273 5.05 + H2O 5.551e+01 8.375e-01 1.744 -0.077 0.000 18.07 +Cl 4.176e+00 + Cl- 4.176e+00 2.582e+00 0.621 0.412 -0.209 20.13 +Mg 2.088e+00 + Mg+2 2.088e+00 7.774e+00 0.320 0.891 0.571 -17.66 + MgOH+ 1.247e-06 1.461e-06 -5.904 -5.835 0.069 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -3.34 1.25 4.59 MgCl2:6H2O + Brucite -6.05 -16.93 -10.88 Mg(OH)2 + H2O(g) -1.58 -0.08 1.50 H2O + MgCl2_2H2O -13.00 1.56 14.56 MgCl2:2H2O + MgCl2_4H2O -5.57 1.41 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 22. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.397e+00 5.397e+00 + Mg 2.699e+00 2.699e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.502 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 162674 + Density (g/cm³) = 1.17755 + Volume (L) = 1.06742 + Viscosity (mPa s) = 2.56321 + Activity of water = 0.762 + Ionic strength (mol/kgw) = 8.096e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.000e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.247e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 11 (176 overall) + Gamma iterations = 5 + Osmotic coefficient = 1.86775 + Density of water = 0.99704 + Total H = 1.110125e+02 + Total O = 5.550632e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.692e-07 2.449e-08 -6.114 -7.611 -1.497 7.37 + H+ 2.782e-08 3.147e-07 -7.556 -6.502 1.053 0.00 + H2O 5.551e+01 7.615e-01 1.744 -0.118 0.000 18.07 +Cl 5.397e+00 + Cl- 5.397e+00 3.588e+00 0.732 0.555 -0.177 20.38 +Mg 2.699e+00 + Mg+2 2.699e+00 3.652e+01 0.431 1.563 1.131 -16.87 + MgOH+ 9.926e-05 1.372e-04 -4.003 -3.863 0.141 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -2.63 1.96 4.59 MgCl2:6H2O + Brucite -2.78 -13.66 -10.88 Mg(OH)2 + H2O(g) -1.62 -0.12 1.50 H2O + MgCl2_2H2O -12.12 2.44 14.56 MgCl2:2H2O + MgCl2_4H2O -4.78 2.20 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 23. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 6.488e+00 6.488e+00 + Mg 3.244e+00 3.244e+00 + +----------------------------Description of solution---------------------------- + + pH = 4.336 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 153948 + Density (g/cm³) = 1.20754 + Volume (L) = 1.08393 + Viscosity (mPa s) = 3.32173 + Activity of water = 0.686 + Ionic strength (mol/kgw) = 9.733e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.737e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.333e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 15 (191 overall) + Gamma iterations = 6 + Osmotic coefficient = 2.14651 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.081e-06 4.618e-05 -5.682 -4.336 1.346 0.00 + OH- 7.458e-09 1.504e-10 -8.127 -9.823 -1.695 9.41 + H2O 5.551e+01 6.864e-01 1.744 -0.163 0.000 18.07 +Cl 6.488e+00 + Cl- 6.488e+00 4.626e+00 0.812 0.665 -0.147 20.56 +Mg 3.244e+00 + Mg+2 3.244e+00 1.532e+02 0.511 2.185 1.674 -16.17 + MgOH+ 2.073e-06 3.534e-06 -5.683 -5.452 0.232 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -2.06 2.54 4.59 MgCl2:6H2O + Brucite -6.58 -17.46 -10.88 Mg(OH)2 + H2O(g) -1.67 -0.16 1.50 H2O + MgCl2_2H2O -11.37 3.19 14.56 MgCl2:2H2O + MgCl2_4H2O -4.12 2.86 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 24. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 7.720e+00 7.720e+00 + Mg 3.860e+00 3.860e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.899 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 138191 + Density (g/cm³) = 1.23897 + Volume (L) = 1.10374 + Viscosity (mPa s) = 4.51815 + Activity of water = 0.597 + Ionic strength (mol/kgw) = 1.158e+01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.364e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.336e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 18 (209 overall) + Gamma iterations = 7 + Osmotic coefficient = 2.47464 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.604e-06 1.261e-04 -5.584 -3.899 1.685 0.00 + OH- 3.986e-09 4.788e-11 -8.400 -10.320 -1.920 11.69 + H2O 5.551e+01 5.968e-01 1.744 -0.224 0.000 18.07 +Cl 7.720e+00 + Cl- 7.720e+00 5.966e+00 0.888 0.776 -0.112 20.75 +Mg 3.860e+00 + Mg+2 3.860e+00 8.196e+02 0.587 2.914 2.327 -15.39 + MgOH+ 2.600e-06 6.019e-06 -5.585 -5.220 0.365 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -1.47 3.12 4.59 MgCl2:6H2O + Brucite -6.85 -17.73 -10.88 Mg(OH)2 + H2O(g) -1.73 -0.22 1.50 H2O + MgCl2_2H2O -10.54 4.02 14.56 MgCl2:2H2O + MgCl2_4H2O -3.41 3.57 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 25. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 9.006e+00 9.006e+00 + Mg 4.503e+00 4.503e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.447 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 119646 + Density (g/cm³) = 1.26916 + Volume (L) = 1.12574 + Viscosity (mPa s) = 6.26185 + Activity of water = 0.502 + Ionic strength (mol/kgw) = 1.351e+01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.064e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = 7.682e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 22 (231 overall) + Gamma iterations = 8 + Osmotic coefficient = 2.83094 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.203e-06 3.572e-04 -5.494 -3.447 2.047 0.00 + OH- 2.049e-09 1.423e-11 -8.688 -10.847 -2.158 14.06 + H2O 5.551e+01 5.021e-01 1.744 -0.299 0.000 18.07 +Cl 9.006e+00 + Cl- 9.006e+00 7.565e+00 0.955 0.879 -0.076 20.92 +Mg 4.503e+00 + Mg+2 4.503e+00 1.000e+03 0.654 3.703 3.050 -14.58 + MgOH+ 3.201e-06 1.102e-05 -5.495 -4.958 0.537 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -0.93 3.67 4.59 MgCl2:6H2O + Brucite -7.11 -17.99 -10.88 Mg(OH)2 + H2O(g) -1.80 -0.30 1.50 H2O + MgCl2_2H2O -9.69 4.86 14.56 MgCl2:2H2O + MgCl2_4H2O -2.71 4.26 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 26. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.034e+01 1.034e+01 + Mg 5.168e+00 5.168e+00 + +----------------------------Description of solution---------------------------- + + pH = 1.270 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 101309 + Density (g/cm³) = 1.29762 + Volume (L) = 1.14983 + Viscosity (mPa s) = 8.72666 + Activity of water = 0.408 + Ionic strength (mol/kgw) = 1.550e+01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.000e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.069e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 25 (256 overall) + Gamma iterations = 9 + Osmotic coefficient = 3.21231 + Density of water = 0.99704 + Total H = 1.110126e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.001e-04 5.374e-02 -3.699 -1.270 2.429 0.00 + OH- 1.970e-11 7.679e-14 -10.706 -13.115 -2.409 16.48 + H2O 5.551e+01 4.077e-01 1.744 -0.390 0.000 18.07 +Cl 1.034e+01 + Cl- 1.034e+01 9.432e+00 1.014 0.975 -0.040 21.08 +Mg 5.168e+00 + Mg+2 5.168e+00 1.000e+03 0.713 4.550 3.836 -13.75 + MgOH+ 7.428e-08 4.177e-07 -7.129 -6.379 0.750 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite -0.43 4.16 4.59 MgCl2:6H2O + Brucite -10.80 -21.68 -10.88 Mg(OH)2 + H2O(g) -1.89 -0.39 1.50 H2O + MgCl2_2H2O -8.84 5.72 14.56 MgCl2:2H2O + MgCl2_4H2O -2.04 4.94 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 27. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.183e+01 1.183e+01 + Mg 5.913e+00 5.913e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.474 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 83382 + Density (g/cm³) = 1.32634 + Volume (L) = 1.17842 + Viscosity (mPa s) = 12.47379 + Activity of water = 0.311 + Ionic strength (mol/kgw) = 1.774e+01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.521e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.795e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 29 (285 overall) + Gamma iterations = 10 + Osmotic coefficient = 3.65467 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 4.587e-06 3.360e-03 -5.338 -2.474 2.865 0.00 + OH- 4.656e-10 9.368e-13 -9.332 -12.028 -2.696 19.17 + H2O 5.551e+01 3.110e-01 1.744 -0.507 0.000 18.07 +Cl 1.183e+01 + Cl- 1.183e+01 1.177e+01 1.073 1.071 -0.002 21.25 +Mg 5.913e+00 + Mg+2 5.913e+00 1.000e+03 0.772 5.535 4.763 -12.82 + MgOH+ 4.586e-06 4.921e-05 -5.339 -4.308 1.031 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Bischofite 0.04 4.63 4.59 MgCl2:6H2O + Brucite -7.64 -18.52 -10.88 Mg(OH)2 + H2O(g) -2.01 -0.51 1.50 H2O + MgCl2_2H2O -7.89 6.66 14.56 MgCl2:2H2O + MgCl2_4H2O -1.33 5.65 6.98 MgCl2:4H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 4. +------------------------------------ + + SOLUTION_SPREAD + units mol/kgw + Number Ca Cl pH 7 charge# mS/cm + 1 0.000076 0.000152 7 charge #0.01998 + 2 2.507E-04 0.0005014 7 charge #0.06595 + 3 5.015E-04 0.001003 7 charge #0.1303 + 4 0.000755 0.00151 7 charge #0.1945 + 5 1.003E-03 0.002006 7 charge #0.2564 + 6 1.505E-03 0.00301 7 charge #0.3798 + 7 2.508E-03 0.005016 7 charge #0.62115 + 8 3.511E-03 0.007022 7 charge #0.8575 + 9 5.015E-03 0.01003 7 charge #1.204 + 10 0.00755 0.0151 7 charge #1.792 + 11 1.003E-02 0.02006 7 charge #2.313 + 12 2.509E-02 0.05018 7 charge #5.425 + 13 0.05 0.1 7 charge #10.24 + 14 5.020E-02 0.1004 7 charge #10.25 + 15 0.0755 0.151 7 charge #14.96 + 16 0.1 0.2 7 charge #19.18 + 17 0.3773 0.7546 7 charge #65.31 + 18 0.5 1 7 charge #77.52 + 19 1 2 7 charge #130.3 + 20 2 4 7 charge #190.5 + 21 3 6 7 charge #204.6 + 22 4 8 7 charge #189.4 + 23 6 12 7 charge #125.5 + USER_GRAPH + -headings CaCl2 + 10 DATA 0.01998, 0.06595, 0.1303, 0.1945, 0.2564, 0.3798, 0.62115, 0.8575, 1.204, 1.792, 2.313, 5.425, 10.24, 10.25, 14.96, 19.18, 65.31, 77.52, 130.3, 190.5, 204.6, 189.4, 125.5 + 20 dim EC_meas(50) : for i = 1 to cell_no : READ EC_meas(i) : next i + 30 plot_xy tot("Ca"), EC_meas(cell_no) , line_width = 0 + 40 plot_xy tot("Ca"), SC / 1e3, symbol = None, color = Orange + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 7.600e-05 7.600e-05 + Cl 1.520e-04 1.520e-04 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 20 + Density (g/cm³) = 0.99705 + Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89022 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.281e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.296e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.295e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Gamma iterations = 2 + Osmotic coefficient = 0.98849 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.031e-07 1.012e-07 -6.987 -6.995 -0.008 -4.12 + H+ 1.018e-07 1.000e-07 -6.992 -7.000 -0.008 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Ca 7.600e-05 + Ca+2 7.600e-05 7.088e-05 -4.119 -4.149 -0.030 -18.20 +Cl 1.520e-04 + Cl- 1.520e-04 1.494e-04 -3.818 -3.826 -0.008 18.06 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Portlandite -12.95 -18.14 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 2.507e-04 2.507e-04 + Cl 5.014e-04 5.014e-04 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 65 + Density (g/cm³) = 0.99707 + Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89040 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 7.522e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.476e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.474e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 (6 overall) + Gamma iterations = 2 + Osmotic coefficient = 0.97956 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.047e-07 1.012e-07 -6.980 -6.995 -0.015 -4.11 + H+ 1.033e-07 1.000e-07 -6.986 -7.000 -0.014 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Ca 2.507e-04 + Ca+2 2.507e-04 2.213e-04 -3.601 -3.655 -0.054 -18.16 +Cl 5.014e-04 + Cl- 5.014e-04 4.860e-04 -3.300 -3.313 -0.014 18.07 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Portlandite -12.45 -17.64 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 3. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 5.015e-04 5.015e-04 + Cl 1.003e-03 1.003e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 129 + Density (g/cm³) = 0.99709 + Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89060 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.505e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.735e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.731e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 (9 overall) + Gamma iterations = 2 + Osmotic coefficient = 0.97172 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.063e-07 1.012e-07 -6.973 -6.995 -0.021 -4.10 + H+ 1.046e-07 1.000e-07 -6.981 -7.000 -0.019 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Ca 5.015e-04 + Ca+2 5.015e-04 4.214e-04 -3.300 -3.375 -0.076 -18.12 +Cl 1.003e-03 + Cl- 1.003e-03 9.604e-04 -2.999 -3.018 -0.019 18.08 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Portlandite -12.17 -17.36 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 4. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 7.550e-04 7.550e-04 + Cl 1.510e-03 1.510e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 193 + Density (g/cm³) = 0.99711 + Volume (L) = 1.00298 + Viscosity (mPa s) = 0.89077 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.265e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.994e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.986e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 (12 overall) + Gamma iterations = 2 + Osmotic coefficient = 0.96591 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.076e-07 1.012e-07 -6.968 -6.995 -0.027 -4.09 + H+ 1.056e-07 1.000e-07 -6.976 -7.000 -0.024 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Ca 7.550e-04 + Ca+2 7.550e-04 6.113e-04 -3.122 -3.214 -0.092 -18.09 +Cl 1.510e-03 + Cl- 1.510e-03 1.432e-03 -2.821 -2.844 -0.023 18.09 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Portlandite -12.01 -17.20 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 5. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.003e-03 1.003e-03 + Cl 2.006e-03 2.006e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 255 + Density (g/cm³) = 0.99714 + Volume (L) = 1.00298 + Viscosity (mPa s) = 0.89092 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.009e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.246e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.233e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 (15 overall) + Gamma iterations = 2 + Osmotic coefficient = 0.96128 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.086e-07 1.012e-07 -6.964 -6.995 -0.031 -4.08 + H+ 1.064e-07 1.000e-07 -6.973 -7.000 -0.027 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Ca 1.003e-03 + Ca+2 1.003e-03 7.883e-04 -2.999 -3.103 -0.105 -18.06 +Cl 2.006e-03 + Cl- 2.006e-03 1.889e-03 -2.698 -2.724 -0.026 18.10 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Portlandite -11.90 -17.09 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 6. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.505e-03 1.505e-03 + Cl 3.010e-03 3.010e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 378 + Density (g/cm³) = 0.99718 + Volume (L) = 1.00299 + Viscosity (mPa s) = 0.89120 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.515e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.746e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.722e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 (18 overall) + Gamma iterations = 2 + Osmotic coefficient = 0.95377 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.105e-07 1.012e-07 -6.957 -6.995 -0.038 -4.07 + H+ 1.078e-07 1.000e-07 -6.968 -7.000 -0.032 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Ca 1.505e-03 + Ca+2 1.505e-03 1.126e-03 -2.822 -2.948 -0.126 -18.03 +Cl 3.010e-03 + Cl- 3.010e-03 2.799e-03 -2.521 -2.553 -0.032 18.11 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Portlandite -11.75 -16.94 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 7. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 2.508e-03 2.508e-03 + Cl 5.016e-03 5.016e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 620 + Density (g/cm³) = 0.99727 + Volume (L) = 1.00301 + Viscosity (mPa s) = 0.89169 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 7.524e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.718e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.718e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (22 overall) + Gamma iterations = 2 + Osmotic coefficient = 0.94275 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.135e-07 1.012e-07 -6.945 -6.995 -0.050 -4.05 + H+ 1.098e-07 1.000e-07 -6.959 -7.000 -0.041 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Ca 2.508e-03 + Ca+2 2.508e-03 1.743e-03 -2.601 -2.759 -0.158 -17.97 +Cl 5.016e-03 + Cl- 5.016e-03 4.576e-03 -2.300 -2.340 -0.040 18.13 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Portlandite -11.56 -16.75 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 8. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 3.511e-03 3.511e-03 + Cl 7.022e-03 7.022e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 857 + Density (g/cm³) = 0.99737 + Volume (L) = 1.00303 + Viscosity (mPa s) = 0.89214 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.053e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.660e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -4.660e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (26 overall) + Gamma iterations = 2 + Osmotic coefficient = 0.93455 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.161e-07 1.012e-07 -6.935 -6.995 -0.059 -4.03 + H+ 1.114e-07 1.000e-07 -6.953 -7.000 -0.047 0.00 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 +Ca 3.511e-03 + Ca+2 3.511e-03 2.305e-03 -2.455 -2.637 -0.183 -17.92 +Cl 7.022e-03 + Cl- 7.022e-03 6.311e-03 -2.154 -2.200 -0.046 18.14 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Portlandite -11.44 -16.63 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 9. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 5.015e-03 5.015e-03 + Cl 1.003e-02 1.003e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 1205 + Density (g/cm³) = 0.99751 + Volume (L) = 1.00306 + Viscosity (mPa s) = 0.89278 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.505e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.031e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -6.031e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (30 overall) + Gamma iterations = 2 + Osmotic coefficient = 0.92511 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.193e-07 1.012e-07 -6.923 -6.995 -0.072 -4.01 + H+ 1.133e-07 1.000e-07 -6.946 -7.000 -0.054 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 +Ca 5.015e-03 + Ca+2 5.015e-03 3.078e-03 -2.300 -2.512 -0.212 -17.86 +Cl 1.003e-02 + Cl- 1.003e-02 8.854e-03 -1.999 -2.053 -0.054 18.16 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Portlandite -11.31 -16.50 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 10. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 7.550e-03 7.550e-03 + Cl 1.510e-02 1.510e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 1779 + Density (g/cm³) = 0.99774 + Volume (L) = 1.00311 + Viscosity (mPa s) = 0.89378 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.265e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 8.259e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -8.258e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (35 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.91353 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.240e-07 1.012e-07 -6.907 -6.995 -0.088 -3.97 + H+ 1.157e-07 1.000e-07 -6.937 -7.000 -0.063 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 +Ca 7.550e-03 + Ca+2 7.550e-03 4.251e-03 -2.122 -2.371 -0.249 -17.79 +Cl 1.510e-02 + Cl- 1.510e-02 1.302e-02 -1.821 -1.885 -0.064 18.19 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Portlandite -11.17 -16.36 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 11. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.003e-02 1.003e-02 + Cl 2.006e-02 2.006e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 2327 + Density (g/cm³) = 0.99797 + Volume (L) = 1.00315 + Viscosity (mPa s) = 0.89471 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.009e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.036e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.036e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (40 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.90519 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.279e-07 1.012e-07 -6.893 -6.995 -0.102 -3.94 + H+ 1.175e-07 1.000e-07 -6.930 -7.000 -0.070 0.00 + H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07 +Ca 1.003e-02 + Ca+2 1.003e-02 5.291e-03 -1.999 -2.276 -0.278 -17.73 +Cl 2.006e-02 + Cl- 2.006e-02 1.698e-02 -1.698 -1.770 -0.072 18.21 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Portlandite -11.08 -16.27 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 12. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 2.509e-02 2.509e-02 + Cl 5.018e-02 5.018e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 5482 + Density (g/cm³) = 0.99934 + Volume (L) = 1.00344 + Viscosity (mPa s) = 0.89993 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 7.527e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.236e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.236e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (45 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.87876 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.461e-07 1.011e-07 -6.835 -6.995 -0.160 -3.80 + H+ 1.238e-07 1.000e-07 -6.907 -7.000 -0.093 0.00 + H2O 5.551e+01 9.988e-01 1.744 -0.001 0.000 18.07 +Ca 2.509e-02 + Ca+2 2.509e-02 1.047e-02 -1.600 -1.980 -0.379 -17.51 +Cl 5.018e-02 + Cl- 5.018e-02 3.954e-02 -1.299 -1.403 -0.104 18.30 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Portlandite -10.78 -15.97 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 13. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 5.000e-02 5.000e-02 + Cl 1.000e-01 1.000e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 10333 + Density (g/cm³) = 1.00160 + Volume (L) = 1.00394 + Viscosity (mPa s) = 0.90796 + Activity of water = 0.998 + Ionic strength (mol/kgw) = 1.500e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.106e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -4.105e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (50 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.86292 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.690e-07 1.010e-07 -6.772 -6.996 -0.224 -3.61 + H+ 1.279e-07 1.000e-07 -6.893 -7.000 -0.107 0.00 + H2O 5.551e+01 9.977e-01 1.744 -0.001 0.000 18.07 +Ca 5.000e-02 + Ca+2 5.000e-02 1.734e-02 -1.301 -1.761 -0.460 -17.31 +Cl 1.000e-01 + Cl- 1.000e-01 7.383e-02 -1.000 -1.132 -0.132 18.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Portlandite -10.56 -15.75 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 14. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 5.020e-02 5.020e-02 + Cl 1.004e-01 1.004e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 10370 + Density (g/cm³) = 1.00162 + Volume (L) = 1.00394 + Viscosity (mPa s) = 0.90802 + Activity of water = 0.998 + Ionic strength (mol/kgw) = 1.506e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.120e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -4.120e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (55 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.86285 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.691e-07 1.010e-07 -6.772 -6.996 -0.224 -3.61 + H+ 1.279e-07 1.000e-07 -6.893 -7.000 -0.107 0.00 + H2O 5.551e+01 9.977e-01 1.744 -0.001 0.000 18.07 +Ca 5.020e-02 + Ca+2 5.020e-02 1.739e-02 -1.299 -1.760 -0.460 -17.31 +Cl 1.004e-01 + Cl- 1.004e-01 7.410e-02 -0.998 -1.130 -0.132 18.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Portlandite -10.56 -15.75 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 15. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 7.550e-02 7.550e-02 + Cl 1.510e-01 1.510e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 15020 + Density (g/cm³) = 1.00390 + Volume (L) = 1.00446 + Viscosity (mPa s) = 0.91586 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 2.265e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.971e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -5.971e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (60 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.85698 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.891e-07 1.009e-07 -6.723 -6.996 -0.273 -3.44 + H+ 1.294e-07 1.000e-07 -6.888 -7.000 -0.112 0.00 + H2O 5.551e+01 9.965e-01 1.744 -0.002 0.000 18.07 +Ca 7.550e-02 + Ca+2 7.550e-02 2.354e-02 -1.122 -1.628 -0.506 -17.17 +Cl 1.510e-01 + Cl- 1.510e-01 1.068e-01 -0.821 -0.971 -0.150 18.48 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Portlandite -10.43 -15.62 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 16. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.000e-01 1.000e-01 + Cl 2.000e-01 2.000e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 19339 + Density (g/cm³) = 1.00610 + Volume (L) = 1.00497 + Viscosity (mPa s) = 0.92331 + Activity of water = 0.995 + Ionic strength (mol/kgw) = 3.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.749e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = -7.749e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (65 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.85512 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.071e-07 1.007e-07 -6.684 -6.997 -0.313 -3.29 + H+ 1.296e-07 1.000e-07 -6.887 -7.000 -0.113 0.00 + H2O 5.551e+01 9.954e-01 1.744 -0.002 0.000 18.07 +Ca 1.000e-01 + Ca+2 1.000e-01 2.916e-02 -1.000 -1.535 -0.535 -17.06 +Cl 2.000e-01 + Cl- 2.000e-01 1.373e-01 -0.699 -0.862 -0.163 18.55 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Portlandite -10.34 -15.53 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 17. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 3.773e-01 3.773e-01 + Cl 7.546e-01 7.546e-01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 61546 + Density (g/cm³) = 1.03042 + Volume (L) = 1.01112 + Viscosity (mPa s) = 1.00469 + Activity of water = 0.982 + Ionic strength (mol/kgw) = 1.132e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.881e-07 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.881e-07 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (70 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.88979 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.015e-07 9.940e-08 -6.396 -7.003 -0.606 -1.90 + H+ 1.134e-07 1.000e-07 -6.945 -7.000 -0.055 0.00 + H2O 5.551e+01 9.820e-01 1.744 -0.008 0.000 18.07 +Ca 3.773e-01 + Ca+2 3.773e-01 9.398e-02 -0.423 -1.027 -0.604 -16.39 +Cl 7.546e-01 + Cl- 7.546e-01 4.508e-01 -0.122 -0.346 -0.224 19.00 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Portlandite -9.84 -15.03 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 18. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 5.000e-01 5.000e-01 + Cl 1.000e+00 1.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 77624 + Density (g/cm³) = 1.04091 + Volume (L) = 1.01401 + Viscosity (mPa s) = 1.04053 + Activity of water = 0.976 + Ionic strength (mol/kgw) = 1.500e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.928e-07 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.927e-07 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (75 overall) + Gamma iterations = 3 + Osmotic coefficient = 0.91531 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.967e-07 9.874e-08 -6.304 -7.005 -0.702 -1.35 + H+ 1.039e-07 1.000e-07 -6.983 -7.000 -0.017 0.00 + H2O 5.551e+01 9.756e-01 1.744 -0.011 0.000 18.07 +Ca 5.000e-01 + Ca+2 5.000e-01 1.296e-01 -0.301 -0.887 -0.586 -16.19 +Cl 1.000e+00 + Cl- 1.000e+00 5.838e-01 0.000 -0.234 -0.234 19.14 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Portlandite -9.71 -14.90 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 19. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.000e+00 1.000e+00 + Cl 2.000e+00 2.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 131468 + Density (g/cm³) = 1.08222 + Volume (L) = 1.02658 + Viscosity (mPa s) = 1.19375 + Activity of water = 0.945 + Ionic strength (mol/kgw) = 3.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 9.493e-07 + Temperature (°C) = 25.00 + Electrical balance (eq) = -9.493e-07 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 (82 overall) + Gamma iterations = 4 + Osmotic coefficient = 1.04833 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.018e-06 9.564e-08 -5.992 -7.019 -1.027 0.77 + H+ 6.891e-08 1.000e-07 -7.162 -7.000 0.162 0.00 + H2O 5.551e+01 9.449e-01 1.744 -0.025 0.000 18.07 +Ca 1.000e+00 + Ca+2 1.000e+00 3.817e-01 0.000 -0.418 -0.418 -15.48 +Cl 2.000e+00 + Cl- 2.000e+00 1.140e+00 0.301 0.057 -0.244 19.55 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.02 1.50 H2O + Portlandite -9.27 -14.46 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 20. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 2.000e+00 2.000e+00 + Cl 4.000e+00 4.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 193248 + Density (g/cm³) = 1.15849 + Volume (L) = 1.05480 + Viscosity (mPa s) = 1.59315 + Activity of water = 0.861 + Ionic strength (mol/kgw) = 6.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.439e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.439e-06 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 (89 overall) + Gamma iterations = 5 + Osmotic coefficient = 1.38872 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.466e-06 8.711e-08 -5.460 -7.060 -1.600 4.71 + H+ 2.703e-08 1.000e-07 -7.568 -7.000 0.568 0.00 + H2O 5.551e+01 8.606e-01 1.744 -0.065 0.000 18.07 +Ca 2.000e+00 + Ca+2 2.000e+00 2.743e+00 0.301 0.438 0.137 -14.27 +Cl 4.000e+00 + Cl- 4.000e+00 2.450e+00 0.602 0.389 -0.213 20.09 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.57 -0.07 1.50 H2O + Portlandite -8.49 -13.68 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 21. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 3.000e+00 3.000e+00 + Cl 6.000e+00 6.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 205304 + Density (g/cm³) = 1.22688 + Volume (L) = 1.08646 + Viscosity (mPa s) = 2.24812 + Activity of water = 0.750 + Ionic strength (mol/kgw) = 9.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.140e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.140e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 (98 overall) + Gamma iterations = 6 + Osmotic coefficient = 1.77138 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550623e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.141e-05 7.595e-08 -4.943 -7.119 -2.177 8.50 + H+ 1.007e-08 1.000e-07 -7.997 -7.000 0.997 0.00 + H2O 5.551e+01 7.504e-01 1.744 -0.125 0.000 18.07 +Ca 3.000e+00 + Ca+2 3.000e+00 2.028e+01 0.477 1.307 0.830 -13.13 +Cl 6.000e+00 + Cl- 6.000e+00 4.145e+00 0.778 0.618 -0.161 20.48 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.63 -0.12 1.50 H2O + Portlandite -7.74 -12.93 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 22. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 4.000e+00 4.000e+00 + Cl 8.000e+00 8.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 186408 + Density (g/cm³) = 1.28785 + Volume (L) = 1.12121 + Viscosity (mPa s) = 3.33627 + Activity of water = 0.625 + Ionic strength (mol/kgw) = 1.200e+01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.885e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.885e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 11 (109 overall) + Gamma iterations = 7 + Osmotic coefficient = 2.17153 + Density of water = 0.99704 + Total H = 1.110125e+02 + Total O = 5.550626e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.886e-05 6.329e-08 -4.411 -7.199 -2.788 12.21 + H+ 3.719e-09 1.000e-07 -8.430 -7.000 1.430 0.00 + H2O 5.551e+01 6.253e-01 1.744 -0.204 0.000 18.07 +Ca 4.000e+00 + Ca+2 4.000e+00 1.585e+02 0.602 2.200 1.598 -12.02 +Cl 8.000e+00 + Cl- 8.000e+00 6.297e+00 0.903 0.799 -0.104 20.79 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.71 -0.20 1.50 H2O + Portlandite -7.01 -12.20 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 23. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 6.000e+00 6.000e+00 + Cl 1.200e+01 1.200e+01 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 126175 + Density (g/cm³) = 1.38921 + Volume (L) = 1.19919 + Viscosity (mPa s) = 7.61324 + Activity of water = 0.379 + Ionic strength (mol/kgw) = 1.800e+01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.357e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -5.357e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 18 (127 overall) + Gamma iterations = 8 + Osmotic coefficient = 2.99378 + Density of water = 0.99704 + Total H = 1.110130e+02 + Total O = 5.550675e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 5.357e-04 3.834e-08 -3.271 -7.416 -4.145 19.49 + H+ 5.229e-10 1.000e-07 -9.282 -7.000 2.282 0.00 + H2O 5.551e+01 3.788e-01 1.744 -0.422 0.000 18.07 +Ca 6.000e+00 + Ca+2 6.000e+00 1.000e+03 0.778 4.056 3.277 -9.82 +Cl 1.200e+01 + Cl- 1.200e+01 1.207e+01 1.079 1.082 0.002 21.26 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.92 -0.42 1.50 H2O + Portlandite -5.59 -10.78 -5.19 Ca(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 5. +------------------------------------ + diff --git a/mytest/M_M2Cl_SC_101.sel b/mytest/M_M2Cl_SC_101.sel new file mode 100644 index 000000000..c8aa52446 --- /dev/null +++ b/mytest/M_M2Cl_SC_101.sel @@ -0,0 +1,112 @@ + Mu SC + 0.000501583194 73.7868460420 + 0.001003104233 146.7040024939 + 0.005014808398 717.0152452852 + 0.010029111294 1411.6564838972 + 0.020058115066 2765.6479200219 + 0.050145121483 6667.4939578787 + 0.100580127164 12912.9610465675 + 0.125810129016 15949.4379877556 + 0.151070130490 18946.0699977783 + 0.176380131685 21911.7934208021 + 0.201720132665 24849.0002299961 + 0.252510134140 30653.7132193234 + 0.303450135140 36381.6482450637 + 0.405770136190 47654.6477999145 + 0.508690136403 58733.9092237312 + 0.612200136067 69653.1330113933 + 0.716400135344 80442.9199724175 + 0.821140134337 91099.9819714985 + 0.926590133114 101649.0406841794 + 1.032700131723 112089.1625339655 + 1.247000128569 132659.2674243187 + 1.463900125076 152799.2126538209 + 1.683800121360 172534.8951200494 + 1.906800117504 191854.9915863800 + 2.132700113573 210718.6147864378 + 2.711700103654 255833.0083726116 + 3.312600093925 297769.4042878524 + 3.937100084628 336165.0642781043 + 4.587700075894 370700.9969453608 + 0.000501593199 62.0533673284 + 0.001003104241 123.2855295126 + 0.005015308440 601.0707934721 + 0.010031111378 1181.4102387707 + 0.020066115236 2309.4027101507 + 0.050191121909 5543.2159583280 + 0.100470127977 10651.1444010055 + 0.125640130021 13118.2585618751 + 0.150840131682 15542.0037640191 + 0.176060133059 17927.4908146847 + 0.201310134216 20280.0894155023 + 0.251840136028 24893.8487878759 + 0.302490137347 29408.1425433724 + 0.404070138981 38178.6113020106 + 0.506030139713 46654.9469475242 + 0.608440139836 54879.8562957259 + 0.711170139519 62866.2582622401 + 0.814380138868 70642.1610007025 + 0.917990137956 78212.1609913052 + 1.022000136834 85584.1803007752 + 1.231400134106 99768.4291161984 + 1.442600130902 113227.3181821520 + 1.655600127362 125980.4551088269 + 1.870500123583 138047.3398765580 + 2.087200119640 149433.3987274157 + 2.638300109372 175053.8750302732 + 3.202500098963 196711.5496706039 + 3.780700088761 214616.9814672091 + 4.373800078981 229009.0811270018 + 4.982800069759 240153.6571818395 + 5.609200061168 248337.3629791386 + 6.058700055553 252456.2550846944 + 0.000300995477 25.2910240355 + 0.001203661305 99.1327061835 + 0.004814481851 383.1519406661 + 0.007522572371 589.4758306465 + 0.014744751853 1122.8936598254 + 0.030093020845 2205.7199871365 + 0.067723861731 4696.9376972481 + 0.159313989053 10259.4245798302 + 0.219612992064 13687.9774704951 + 0.308639853461 18518.3943808147 + 0.611399780161 33541.9770083461 + 0.915089724640 47075.7173476826 + 1.241579671315 60333.9505128716 + 1.530891321015 71142.2262619917 + 1.851739988029 82223.9312648409 + 2.152049528985 91801.5868441202 + 2.476349477403 101349.4919097856 + 2.824493355464 110730.9031773947 + 3.070299995468 116843.8602556220 + 4.704407415691 147308.1660346045 + 6.263698776381 161437.0207097010 + 8.095901510601 162674.5496202752 + 9.732597934127 153948.4527612710 + 11.579697403755 138191.7588225273 + 13.509596800720 119646.4576347392 + 15.503899925735 101309.1033070026 + 17.738995413982 83382.0360235983 + 0.000228102446 20.1986845567 + 0.000752203996 65.6328421603 + 0.001504605448 129.7041803963 + 0.002265106583 193.5441362725 + 0.003009107524 255.3185425623 + 0.004515109126 378.7485597633 + 0.007524111665 620.5089114491 + 0.010533113721 857.4361693629 + 0.015045116294 1205.8965345236 + 0.022650119827 1779.2536094166 + 0.030090122701 2327.1735506065 + 0.075270134963 5482.5024032747 + 0.150000148433 10333.2887287285 + 0.150600148526 10370.9792546622 + 0.226500159245 15020.0429601258 + 0.300000168381 19339.9360605929 + 1.131900257469 61546.3332911986 + 1.500000300337 77624.9573137089 + 3.000000543543 131468.8414417000 + 6.000001746483 193248.4567224684 + 9.000005708172 205304.6569006932 + 12.000019429561 186408.3154111148 + 18.000267828494 126175.1447964121 diff --git a/mytest/McCleskey.phr b/mytest/McCleskey.phr new file mode 100644 index 000000000..6ba790800 --- /dev/null +++ b/mytest/McCleskey.phr @@ -0,0 +1,48 @@ +# calculate molal conductance from McCleskey +# In the USER_* lines define T, sqrt_mu, gosub 2000, and INCLUDE$ this file. For example see seaw_SC.phr + +# 150 T = tc : sqrt_mu = mu^0.5 +# 160 gosub 2000 +# 180 plot_xy tc, m_sc, color = Green, symbol_size = 0 + +# INCLUDE$ c:\phreeqc\SpecConduct\McCleskey.phr + + +1999 end +2000 REM calculate molal conductance from McCleskey, returns m_sc, the specific conductance in mS/cm +2010 l0_H = -0.01414 * T^2 + 5.355 * T + 224.2 : A_H = -0.00918 * T^2 + 1.842 * T + 39.23 : B_H = 0.3 : l_H = l0_H - A_H * sqrt_mu / (1 + B_H * sqrt_mu) +2020 l0_Li = 0.002628 * T^2 + 0.7079 * T + 19.20 : A_Li = 0.00412 * T^2 + 0.4632 * T + 13.71 : B_Li = 0.2 : l_Li = l0_Li - A_Li * sqrt_mu / (1 + B_Li * sqrt_mu) +2030 l0_Na = 0.003763 * T^2 + 0.8770 * T + 26.23 : A_Na = 0.00027 * T^2 + 1.141 * T + 32.07 : B_Na = 1.7 : l_Na = l0_Na - A_Na * sqrt_mu / (1 + B_Na * sqrt_mu) +2040 l0_K = 0.003046 * T^2 + 1.261 * T + 40.70 : A_K = 0.00535 * T^2 + 0.9316 * T + 22.59 : B_K = 1.5 : l_K = l0_K - A_K * sqrt_mu / (1 + B_K * sqrt_mu) +2050 l0_Cs = 0.003453 * T^2 + 1.249 * T + 43.94 : A_Cs = 0.00646 * T^2 + 0.7023 * T + 21.79 : B_Cs = 1.3 : l_Cs = l0_Cs - A_Cs * sqrt_mu / (1 + B_Cs * sqrt_mu) +2060 l0_NH4 = 0.003341 * T^2 + 1.285 * T + 39.04 : A_NH4 = 0.00132 * T^2 + 0.6070 * T + 11.19 : B_NH4 = 0.3 : l_NH4 = l0_NH4 - A_NH4 * sqrt_mu / (1 + B_NH4 * sqrt_mu) +2070 l0_Ca2 = 0.009645 * T^2 + 1.984 * T + 62.28 : A_Ca2 = 0.03174 * T^2 + 2.334 * T + 132.3 : B_Ca2 = 2.8 : l_Ca2 = l0_Ca2 - A_Ca2 * sqrt_mu / (1 + B_Ca2 * sqrt_mu) +2080 l0_Mg2 = 0.01068 * T^2 + 1.695 * T + 57.16 : A_Mg2 = 0.02453 * T^2 + 1.915 * T + 80.50 : B_Mg2 = 2.1 : l_Mg2 = l0_Mg2 - A_Mg2 * sqrt_mu / (1 + B_Mg2 * sqrt_mu) +2090 l0_Ba2 = 0.01059 * T^2 + 2.090 * T + 68.10 : A_Ba2 = 0.03127 * T^2 + 2.248 * T + 93.91 : B_Ba2 = 1.9 : l_Ba2 = l0_Ba2 - A_Ba2 * sqrt_mu / (1 + B_Ba2 * sqrt_mu) +2100 l0_Sr2 = 0.006649 * T^2 + 2.069 * T + 61.63 : A_Sr2 = 0.00702 * T^2 + 0.9009 * T + 33.41 : B_Sr2 = 0.1 : l_Sr2 = l0_Sr2 - A_Sr2 * sqrt_mu / (1 + B_Sr2 * sqrt_mu) +2110 l0_SO42 = 0.01037 * T^2 + 2.838 * T + 82.37 : A_SO42 = 0.03324 * T^2 + 5.889 * T + 193.5 : B_SO42 = 2.6 : l_SO42 = l0_SO42 - A_SO42 * sqrt_mu / (1 + B_SO42 * sqrt_mu) +2120 l0_Cl = 0.003817 * T^2 + 1.337 * T + 40.99 : A_Cl = 0.00613 * T^2 + 0.9469 * T + 22.01 : B_Cl = 1.5 : l_Cl = l0_Cl - A_Cl * sqrt_mu / (1 + B_Cl * sqrt_mu) +2130 l0_F = 0.002764 * T^2 + 1.087 * T + 26.66 : A_F = 0.00178 * T^2 + 0.6202 * T + 19.34 : B_F = 0.5 : l_F = l0_F - A_F * sqrt_mu / (1 + B_F * sqrt_mu) +2140 l0_Br = 0.000709 * T^2 + 1.477 * T + 40.91 : A_Br = 0.00251 * T^2 + 0.5398 * T + 12.01 : B_Br = 0.1 : l_Br = l0_Br - A_Br * sqrt_mu / (1 + B_Br * sqrt_mu) +2150 l0_CO32 = -0.000326 * T^2 + 2.998 * T + 64.03 : A_CO32 = -0.00181 * T^2 + 5.542 * T + 120.2 : B_CO32 = 2.3 : l_CO32 = l0_CO32 - A_CO3 * sqrt_mu / (1 + B_CO32 * sqrt_mu) +2160 l0_HCO3 = 0.000614 * T^2 + 0.9048 * T + 21.14 : A_HCO3 = -0.00503 * T^2 + 0.8957 * T + 10.97 : B_HCO3 = 0.1 : l_HCO3 = l0_HCO3 - A_HCO3 * sqrt_mu / (1 + B_HCO3 * sqrt_mu) +2170 l0_NO3 = 0.001925 * T^2 + 1.214 * T + 39.90 : A_NO3 = 0.00118 * T^2 + 0.5045 * T + 23.31 : B_NO3 = 0.1 : l_NO3 = l0_NO3 - A_NO3 * sqrt_mu / (1 + B_NO3 * sqrt_mu) +2180 l0_OH = 0.003396 * T^2 + 2.925 * T + 121.3 : A_OH = 0.00933 * T^2 + 0.1086 * T + 35.90 : B_OH = 0.01 : l_OH = l0_OH - A_OH * sqrt_mu / (1 + B_OH * sqrt_mu) +2190 l0_Al3 = 0.02376 * T^2 + 3.227 * T + 90.24 : A_Al3 = 0.06484 * T^2 + 5.149 * T + 76.79 : B_Al3 = 3.0 : l_Al3 = l0_Al3 - A_Al3 * sqrt_mu / (1 + B_Al3 * sqrt_mu) +2200 l0_Cu2 = 0.00818 * T^2 + 1.939 * T + 53.26 : A_Cu2 = 0.0292 * T^2 + 6.745 * T + 151.5 : B_Cu2 = 8.0 : l_Cu2 = l0_Cu2 - A_Cu2 * sqrt_mu / (1 + B_Cu2 * sqrt_mu) +2210 l0_Fe2 = 0.009939 * T^2 + 1.878 * T + 54.80 : A_Fe2 = 0.03997 * T^2 + 3.217 * T + 164.5 : B_Fe2 = 4.0 : l_Fe2 = l0_Fe2 - A_Fe2 * sqrt_mu / (1 + B_Fe2 * sqrt_mu) +2220 l0_Fe3 = 0.02077 * T^2 + 4.390 * T + 82.42 : A_Fe3 = -0.09676 * T^2 + 20.76 * T - 22.18 : B_Fe3 = 4.0 : l_Fe3 = l0_Fe3 - A_Fe3 * sqrt_mu / (1 + B_Fe3 * sqrt_mu) +2230 l0_Mn2 = 0.01275 * T^2 + 2.109 * T + 46.19 : A_Mn2 = 0.1071 * T^2 + 9.023 * T + 135.4 : B_Mn2 = 7.6 : l_Mn2 = l0_Mn2 - A_Mn2 * sqrt_mu / (1 + B_Mn2 * sqrt_mu) +2240 l0_Zn2 = 0.01249 * T^2 + 1.912 * T + 48.20 : A_Zn2 = 0.08284 * T^2 + 5.188 * T + 75.73 : B_Zn2 = 7.0 : l_Zn2 = l0_Zn2 - A_Zn2 * sqrt_mu / (1 + B_Zn2 * sqrt_mu) +2250 l0_KSO4 = -0.002439 * T^2 + 4.253 * T + 129.7 : A_KSO4 = -0.01576 * T^2 + 6.210 * T + 146.8 : B_KSO4 = 1.3 : l_KSO4 = l0_KSO4 - A_KSO4 * sqrt_mu / (1 + B_KSO4 * sqrt_mu) +2260 l0_NaSO4 = 0.002309 * T^2 + 5.459 * T + 219.2 : A_NaSO4 = 0.01454 * T^2 + 5.193 * T + 253.6 : B_NaSO4 = 0.5 : l_NaSO4 = l0_NaSO4 - A_NaSO4 * sqrt_mu / (1 + B_NaSO4 * sqrt_mu) +2270 l0_HSO4 = 0.000927 * T^2 + 0.8337 * T + 29.56 : A_HSO4 = 0.02887 * T^2 + 0.8730 * T + 36.25 : B_HSO4 = 7.0 : l_HSO4 = l0_HSO4 - A_HSO4 * sqrt_mu / (1 + B_HSO4 * sqrt_mu) +2280 l0_NaCO3 = 0.00336 * T^2 + 3.845 * T + 89.51 : A_NaCO3 =0.00061 * T^2 + 6.387 * T + 141.7 : B_NaCO3 = 2.0 : l_NaCO3 = l0_NaCO3 - A_NaCO3 * sqrt_mu / (1 + B_NaCO3 * sqrt_mu) +2290 m_sc = mol("K+") * l_K + mol("Na+") * l_Na + mol("H+") * l_H + mol("Li+") * l_Li + mol("Cs+") * l_Cs + mol("AmmH+") * l_NH4 +\ + mol("Ca+2") * l_Ca2 + mol("Mg+2") * l_Mg2 + mol("Ba+2") * l_Ba2 + mol("Sr+2") * l_Sr2 +\ + mol("SO4-2") * l_SO42 + mol("Cl-") * l_Cl + mol("F-") * l_F + mol("Br-") * l_Br +\ + mol("CO3-2") * l_CO32 + mol("HCO3-") * l_HCO3 + mol("NO3-") * l_NO3 + mol("OH-") * l_OH +\ + mol("Al+3") * l_Al3 + mol("Cu+2") * l_Cu2 + mol("Fe+2") * l_Fe2 + mol("Fe+3") * l_Fe3 +\ + mol("Mn+2") * l_Mn2 + mol("Zn+2") * l_Zn2 + mol("KSO4-") * l_KSO4 + mol("NaSO4-") * l_NaSO4 +\ + mol("HSO4-") * l_HSO4 + mol("NaCO3-") * l_NaCO3 +2300 RETURN diff --git a/mytest/MgSO4 b/mytest/MgSO4 index 8fa940953..711d1f06c 100644 --- a/mytest/MgSO4 +++ b/mytest/MgSO4 @@ -8,23 +8,52 @@ USER_PUNCH 101 10 PUNCH STR_F$(MU, 20, 12) 20 PUNCH STR_F$(SC, 20, 10) -end -# +#PRINT; -reset false + +PHASES +Arcanite + K2SO4 = SO4-2 + 2 K+ + log_k -1.776; -delta_h 5 kcal + -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 + # Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06 + -Vm 65.5 +Mirabilite + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 + Vm 216 +Thenardite + Na2SO4 = 2 Na+ + SO4-2 + -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 + -Vm 52.9 +Epsomite + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -1.74; -delta_h 10.57 kJ + -analytical_expression -3.59 6.21e-3 + Vm 147 +Hexahydrite + MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O + log_k -1.57; -delta_h 2.35 kJ + -analytical_expression -1.978 1.38e-3 + Vm 132 +Kieserite + MgSO4:H2O = Mg+2 + SO4-2 + H2O + log_k -1.16; -delta_h 9.22 kJ + -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 + Vm 53.8 + SOLUTION 1 REACTION_TEMPERATURE -0, 25, 30, 35, 40, 45, 50#, 55, 60, 65, 70, 100, 120, 140, 160, 170, 180, 190, 200 +10, 25, 30, 35, 40, 45, 50 EQUILIBRIUM_PHASES Epsomite 0 10 -# Hexahydrite 0 0 # uncommenting these minerals gives the full solubility 0 - 200 oC -# Kieserite 0 0 USER_GRAPH 1 -chart_title "MgSO4-hydrates' solubility" --axis_titles "Temperature / ºC" "mol MgSO4 / kgw" +-axis_titles "Temperature / ºC" "mol MgSO4 / kgw" -axis_scale x_axis 0 210 -connect_simulations false -plot_csv_file MgSO4.csv 10 plot_xy tc, tot("Mg"), symbol_size = 0 -end -#PRINT; -reset false; -status false END USE solution 1 diff --git a/mytest/MoreExchMix.dmp b/mytest/MoreExchMix.dmp index 19ce3c78d..5035ef377 100644 --- a/mytest/MoreExchMix.dmp +++ b/mytest/MoreExchMix.dmp @@ -4,30 +4,30 @@ SOLUTION_RAW 5 -potential 0 -total_h 1.1101323339264 -total_o 0.5550865976213 - -cb -1.392954751365e-15 - -density 0.99714497366081 - -viscosity 0.89102986416116 + -cb -1.3929698645503e-15 + -density 0.9971449579033 + -viscosity 0.91726824455103 -totals - C(-4) 2.7792508947598e-13 + C(-4) 2.7792508909838e-13 C(4) 8.1435524224341e-06 Ca 8.1435526956513e-06 Cl 9.9999999999991e-06 - Fe(2) 9.9999732839953e-07 - Fe(3) 2.6718411465185e-12 - H(0) 4.5179669967927e-13 + Fe(2) 9.9999732839952e-07 + Fe(3) 2.6718411469723e-12 + H(0) 4.5179669952581e-13 -pH 8.1780323301994 - -pe -4.4301227467345 + -pe -4.4301227466607 -mu 0.002678206728146 -ah2o 0.9999540156157 -mass_water 0.010000001060696 - -soln_vol 0.010029869078554 + -soln_vol 0.010029869237053 -total_alkalinity 8.2871027213367e-06 -activities C(-4) -10.53235378887 C(4) -5.2875230567943 Ca -3.1924415988488 Cl -3.0248548548068 - E 4.4301227467345 + E 4.4301227466607 Fe(2) -4.1759697893009 Fe(3) -21.628999738893 H(0) -10.639964709213 @@ -80,7 +80,7 @@ SURFACE_RAW 5 -type 2 -dl_type 2 -only_counter_ions 0 - -correct_GC 0 + -correct_D 0 -thickness 1e-06 -debye_lengths 0 -DDL_viscosity 1 @@ -89,7 +89,7 @@ SURFACE_RAW 5 # SURFACE_MODIFY candidate identifiers # -formula_z 0 -moles 0 - -la 8.0134018396302e-17 + -la -1.1840207148359e-17 -charge_balance -0.0001 -phase_name Calcite -phase_proportion 0.001 @@ -102,8 +102,10 @@ SURFACE_RAW 5 # SURFACE_MODIFY candidate identifiers # -specific_area 1000 -grams 0.1 - -charge_balance 8.9617434584355e-11 + -charge_balance 8.9617434306799e-11 -mass_water 0.1 + -f_free 0 + -ddl_viscosity 0 -la_psi -1.5026652844599 -capacitance0 1 -capacitance1 5 @@ -116,36 +118,36 @@ SURFACE_RAW 5 O 5.5508293383512 -diffuse_layer_species 0 2.1766708076342e-12 - 28 2.7792505999657e-11 + 28 2.7792505961898e-11 29 1.0888649568609e-05 30 4.588230493583e-06 31 0.0011270834696645 32 5.5596951330544e-06 34 7.4881118449173e-06 - 37 2.0138310890637e-08 + 37 2.0138310890636e-08 66 0.00084371093162117 - 90 4.0718062810719e-09 - 91 1.4383802876336e-11 - 92 2.2267769657201e-10 + 90 4.0718062810718e-09 + 91 1.4383802878778e-11 + 92 2.2267769660982e-10 93 2.0352966307046e-11 - 94 2.7312774192219e-11 + 94 2.7312774196857e-11 96 0.00011678006175931 - 97 6.3275383353709e-22 - 98 6.9804011865591e-30 - 99 3.3094253490049e-38 + 97 6.3275383364454e-22 + 98 6.9804011889299e-30 + 99 3.309425350691e-38 100 8.2459241041626e-06 101 1.0905049389891e-07 - 102 1.1854744339716e-23 - 103 3.5668989562633e-26 - 104 2.6858087159603e-30 + 102 1.185474434173e-23 + 103 3.5668989568691e-26 + 104 2.6858087164164e-30 112 6.1063470458642e-06 - 117 3.9823151140834e-06 - 118 4.0435182367829e-16 - 122 8.2913648362357e-09 - 123 2.2589832587869e-11 + 117 3.9823151140833e-06 + 118 4.0435182374696e-16 + 122 8.2913648362358e-09 + 123 2.2589832580196e-11 125 55.50621669627 134 0.00065119027463557 - 135 2.1534891941558e-12 + 135 2.1534891941559e-12 233 0 234 1.3627203227801e-06 # Surface workspace variables # @@ -156,11 +158,11 @@ SURFACE_RAW 5 -g_map -2 -2.880206588847 2.1924082346914 0 -g_map -1 -1.5621131879659 1.2991443467447 0 -g_map 0 0 -0 0 - -g_map 1 1.8513085722042 -1.8246911491326 0 - -g_map 2 4.0453515237138 -4.3249923138866 0 - -g_map 3 6.6455795706986 -7.6885169812968 0 - -g_map 4 9.7271901160504 -12.149189142896 0 - -g_map 5 13.379301923796 -17.997960122429 0 + -g_map 1 1.8513085722042 -1.8246911493547 0 + -g_map 2 4.0453515237138 -4.3249923140642 0 + -g_map 3 6.6455795706986 -7.6885169815633 0 + -g_map 4 9.7271901160504 -12.149189143251 0 + -g_map 5 13.379301923795 -17.997960122784 0 # SURFACE_MODIFY candidates with new_def=true # -new_def 0 -tidied 1 diff --git a/mytest/MoreExchMix.out b/mytest/MoreExchMix.out index 38abfd94e..bc9333356 100644 --- a/mytest/MoreExchMix.out +++ b/mytest/MoreExchMix.out @@ -1,4 +1,3 @@ -WARNING: Database file from DATABASE keyword is used; command line argument ignored. Input file: MoreExchMix Output file: MoreExchMix.out Database file: ../database/phreeqc.dat @@ -62,15 +61,15 @@ Initial solution 1. pH = 3.112 Charge balance pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 362 - Density (g/cm³) = 0.99707 + Specific Conductance (µS/cm, 25°C) = 320 + Density (g/cm³) = 0.99707 Volume (L) = 1.00298 Viscosity (mPa s) = 0.89019 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.100e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -8.000e-04 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = 1.308e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 6 @@ -80,7 +79,7 @@ Initial solution 1. ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.997e-04 7.719e-04 -3.097 -3.112 -0.015 0.00 OH- 1.361e-11 1.311e-11 -10.866 -10.882 -0.016 -4.11 @@ -140,16 +139,16 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 9.999e+00 -8.144e-04 pH = 8.178 Charge balance pe = -4.430 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 200 - Density (g/cm³) = 0.99714 + Specific Conductance (µS/cm, 25°C) = 197 + Density (g/cm³) = 0.99714 Volume (L) = 1.00299 - Viscosity (mPa s) = 0.89103 + Viscosity (mPa s) = 0.91727 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.678e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 8.287e-04 Total CO2 (mol/kg) = 8.144e-04 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.393e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 @@ -159,18 +158,18 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 9.999e+00 -8.144e-04 ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.615e-06 1.525e-06 -5.792 -5.817 -0.025 -4.09 H+ 6.996e-09 6.637e-09 -8.155 -8.178 -0.023 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 2.779e-11 - CH4 2.779e-11 2.781e-11 -10.556 -10.556 0.000 35.46 + CH4 2.779e-11 2.781e-11 -10.556 -10.556 0.000 -2.20 C(4) 8.144e-04 - HCO3- 7.717e-04 7.300e-04 -3.113 -3.137 -0.024 24.58 + HCO3- 7.717e-04 7.300e-04 -3.113 -3.137 -0.024 24.60 CO2 1.089e-05 1.089e-05 -4.963 -4.963 0.000 34.43 FeCO3 8.246e-06 8.251e-06 -5.084 -5.083 0.000 (0) - CO3-2 6.444e-06 5.158e-06 -5.191 -5.288 -0.097 -3.98 + CO3-2 6.444e-06 5.158e-06 -5.191 -5.288 -0.097 -3.85 CaHCO3+ 6.318e-06 5.979e-06 -5.199 -5.223 -0.024 9.69 CaCO3 5.560e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 FeHCO3+ 5.152e-06 4.868e-06 -5.288 -5.313 -0.025 (0) @@ -274,12 +273,12 @@ Diffuse Double Layer Surface-Complexation Model Su 8.962e-09 Surface + diffuse layer charge, eq -1.000e-02 Surface charge, eq - -9.649e-02 sigma, C/m² + -9.649e-02 sigma, C/m² -1.778e-01 psi, V 6.920e+00 -F*psi/RT 1.012e+03 exp(-F*psi/RT) - 1.000e+03 specific area, m²/mol Calcite - 1.000e+04 m² for 1.000e+01 moles of Calcite + 1.000e+03 specific area, m²/mol Calcite + 1.000e+04 m² for 1.000e+01 moles of Calcite Water in diffuse layer: 1.000e+01 kg, 100.0% of total DDL-water. @@ -318,21 +317,21 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -2.298e-11 +Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -2.306e-11 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Su - -4.899e-11 Surface + diffuse layer charge, eq + -4.901e-11 Surface + diffuse layer charge, eq -1.000e-02 Surface charge, eq - -9.649e-02 sigma, C/m² + -9.649e-02 sigma, C/m² -1.778e-01 psi, V 6.920e+00 -F*psi/RT 1.012e+03 exp(-F*psi/RT) - 1.000e+03 specific area, m²/mol Calcite - 1.000e+04 m² for 1.000e+01 moles of Calcite + 1.000e+03 specific area, m²/mol Calcite + 1.000e+04 m² for 1.000e+01 moles of Calcite Water in diffuse layer: 1.000e+01 kg, 100.0% of total DDL-water. @@ -379,16 +378,16 @@ X 1.000e-02 mol [0.001 (mol X)/(mol Calcite)] pH = 8.178 Charge balance pe = -4.430 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 200 - Density (g/cm³) = 0.99714 + Specific Conductance (µS/cm, 25°C) = 197 + Density (g/cm³) = 0.99714 Volume (L) = 1.00299 - Viscosity (mPa s) = 0.89103 + Viscosity (mPa s) = 0.91727 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.678e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 8.287e-04 Total CO2 (mol/kg) = 8.144e-04 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = 8.962e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 1 (12 overall) @@ -398,18 +397,18 @@ X 1.000e-02 mol [0.001 (mol X)/(mol Calcite)] ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.615e-06 1.525e-06 -5.792 -5.817 -0.025 -4.09 H+ 6.996e-09 6.637e-09 -8.155 -8.178 -0.023 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -C(-4) 2.780e-11 - CH4 2.780e-11 2.781e-11 -10.556 -10.556 0.000 35.46 +C(-4) 2.779e-11 + CH4 2.779e-11 2.781e-11 -10.556 -10.556 0.000 -2.20 C(4) 8.144e-04 - HCO3- 7.717e-04 7.300e-04 -3.113 -3.137 -0.024 24.58 + HCO3- 7.717e-04 7.300e-04 -3.113 -3.137 -0.024 24.60 CO2 1.089e-05 1.089e-05 -4.963 -4.963 0.000 34.43 FeCO3 8.246e-06 8.251e-06 -5.084 -5.083 0.000 (0) - CO3-2 6.444e-06 5.158e-06 -5.191 -5.288 -0.097 -3.98 + CO3-2 6.444e-06 5.158e-06 -5.191 -5.288 -0.097 -3.85 CaHCO3+ 6.318e-06 5.979e-06 -5.199 -5.223 -0.024 9.69 CaCO3 5.560e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 FeHCO3+ 5.152e-06 4.868e-06 -5.288 -5.313 -0.025 (0) @@ -444,7 +443,7 @@ Fe(3) 2.672e-10 FeCl2+ 3.010e-26 2.846e-26 -25.521 -25.546 -0.024 (0) Fe2(OH)2+4 3.538e-30 1.425e-30 -29.451 -29.846 -0.395 (0) FeCl3 2.686e-30 2.687e-30 -29.571 -29.571 0.000 (0) - Fe3(OH)4+5 1.415e-38 3.418e-39 -37.849 -38.466 -0.617 (0) + Fe3(OH)4+5 1.416e-38 3.418e-39 -37.849 -38.466 -0.617 (0) H(0) 4.518e-11 H2 2.259e-11 2.260e-11 -10.646 -10.646 0.000 28.61 O(0) 0.000e+00 @@ -518,21 +517,21 @@ Using pure phase assemblage 5. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e-01 1.000e-01 -2.303e-13 +Calcite 0.00 -8.48 -8.48 1.000e-01 1.000e-01 -2.314e-13 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Su - 5.930e-13 Surface + diffuse layer charge, eq + 5.929e-13 Surface + diffuse layer charge, eq -1.000e-04 Surface charge, eq - -9.649e-02 sigma, C/m² + -9.649e-02 sigma, C/m² -1.778e-01 psi, V 6.920e+00 -F*psi/RT 1.012e+03 exp(-F*psi/RT) - 1.000e+03 specific area, m²/mol Calcite - 1.000e+02 m² for 1.000e-01 moles of Calcite + 1.000e+03 specific area, m²/mol Calcite + 1.000e+02 m² for 1.000e-01 moles of Calcite Water in diffuse layer: 1.000e-01 kg, 100.0% of total DDL-water. @@ -579,16 +578,16 @@ X 1.000e-04 mol [0.001 (mol X)/(mol Calcite)] pH = 8.178 Charge balance pe = -4.430 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 200 - Density (g/cm³) = 0.99714 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99714 Volume (L) = 0.01003 - Viscosity (mPa s) = 0.89103 + Viscosity (mPa s) = 0.91727 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.678e-03 Mass of water (kg) = 1.000e-02 Total alkalinity (eq/kg) = 8.287e-04 Total CO2 (mol/kg) = 8.144e-04 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = 8.962e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 1 (8 overall) @@ -598,18 +597,18 @@ X 1.000e-04 mol [0.001 (mol X)/(mol Calcite)] ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.615e-06 1.525e-06 -5.792 -5.817 -0.025 -4.09 H+ 6.996e-09 6.637e-09 -8.155 -8.178 -0.023 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 2.779e-11 - CH4 2.779e-11 2.781e-11 -10.556 -10.556 0.000 35.46 + CH4 2.779e-11 2.781e-11 -10.556 -10.556 0.000 -2.20 C(4) 8.144e-04 - HCO3- 7.717e-04 7.300e-04 -3.113 -3.137 -0.024 24.58 + HCO3- 7.717e-04 7.300e-04 -3.113 -3.137 -0.024 24.60 CO2 1.089e-05 1.089e-05 -4.963 -4.963 0.000 34.43 FeCO3 8.246e-06 8.251e-06 -5.084 -5.083 0.000 (0) - CO3-2 6.444e-06 5.158e-06 -5.191 -5.288 -0.097 -3.98 + CO3-2 6.444e-06 5.158e-06 -5.191 -5.288 -0.097 -3.85 CaHCO3+ 6.318e-06 5.979e-06 -5.199 -5.223 -0.024 9.69 CaCO3 5.560e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 FeHCO3+ 5.152e-06 4.868e-06 -5.288 -5.313 -0.025 (0) @@ -642,7 +641,7 @@ Fe(3) 2.672e-10 Fe+3 3.801e-22 2.365e-22 -21.420 -21.626 -0.206 (0) FeCl+2 8.440e-24 6.746e-24 -23.074 -23.171 -0.097 (0) FeCl2+ 3.010e-26 2.846e-26 -25.521 -25.546 -0.024 (0) - Fe2(OH)2+4 3.538e-30 1.425e-30 -29.451 -29.846 -0.395 (0) + Fe2(OH)2+4 3.539e-30 1.425e-30 -29.451 -29.846 -0.395 (0) FeCl3 2.686e-30 2.687e-30 -29.571 -29.571 0.000 (0) Fe3(OH)4+5 1.416e-38 3.418e-39 -37.849 -38.466 -0.617 (0) H(0) 4.518e-11 @@ -685,30 +684,30 @@ Reading input data for simulation 5. -potential 0 -total_h 1.1101323339264 -total_o 0.5550865976213 - -cb -1.392954751365e-15 - -density 0.99714497366081 - -viscosity 0.89102986416116 + -cb -1.3929698645503e-15 + -density 0.9971449579033 + -viscosity 0.91726824455103 -totals - C(-4) 2.7792508947598e-13 + C(-4) 2.7792508909838e-13 C(4) 8.1435524224341e-06 Ca 8.1435526956513e-06 Cl 9.9999999999991e-06 - Fe(2) 9.9999732839953e-07 - Fe(3) 2.6718411465185e-12 - H(0) 4.5179669967927e-13 + Fe(2) 9.9999732839952e-07 + Fe(3) 2.6718411469723e-12 + H(0) 4.5179669952581e-13 -pH 8.1780323301994 - -pe -4.4301227467345 + -pe -4.4301227466607 -mu 0.002678206728146 -ah2o 0.9999540156157 -mass_water 0.010000001060696 - -soln_vol 0.010029869078554 + -soln_vol 0.010029869237053 -total_alkalinity 8.2871027213367e-06 -activities C(-4) -10.53235378887 C(4) -5.2875230567943 Ca -3.1924415988488 Cl -3.0248548548068 - E 4.4301227467345 + E 4.4301227466607 Fe(2) -4.1759697893009 Fe(3) -21.628999738893 H(0) -10.639964709213 @@ -752,7 +751,7 @@ Reading input data for simulation 5. -type 2 -dl_type 2 -only_counter_ions 0 - -correct_GC 0 + -correct_D 0 -thickness 1e-06 -debye_lengths 0 -DDL_viscosity 1 @@ -760,7 +759,7 @@ Reading input data for simulation 5. -component Su -formula_z 0 -moles 0 - -la 8.0134018396302e-17 + -la -1.1840207148359e-17 -charge_balance -0.0001 -phase_name Calcite -phase_proportion 0.001 @@ -772,8 +771,10 @@ Reading input data for simulation 5. -charge_component Su -specific_area 1000 -grams 0.1 - -charge_balance 8.9617434584355e-11 + -charge_balance 8.9617434306799e-11 -mass_water 0.1 + -f_free 0 + -ddl_viscosity 0 -la_psi -1.5026652844599 -capacitance0 1 -capacitance1 5 @@ -786,36 +787,36 @@ Reading input data for simulation 5. O 5.5508293383512 -diffuse_layer_species 0 2.1766708076342e-12 - 28 2.7792505999657e-11 + 28 2.7792505961898e-11 29 1.0888649568609e-05 30 4.588230493583e-06 31 0.0011270834696645 32 5.5596951330544e-06 34 7.4881118449173e-06 - 37 2.0138310890637e-08 + 37 2.0138310890636e-08 66 0.00084371093162117 - 90 4.0718062810719e-09 - 91 1.4383802876336e-11 - 92 2.2267769657201e-10 + 90 4.0718062810718e-09 + 91 1.4383802878778e-11 + 92 2.2267769660982e-10 93 2.0352966307046e-11 - 94 2.7312774192219e-11 + 94 2.7312774196857e-11 96 0.00011678006175931 - 97 6.3275383353709e-22 - 98 6.9804011865591e-30 - 99 3.3094253490049e-38 + 97 6.3275383364454e-22 + 98 6.9804011889299e-30 + 99 3.309425350691e-38 100 8.2459241041626e-06 101 1.0905049389891e-07 - 102 1.1854744339716e-23 - 103 3.5668989562633e-26 - 104 2.6858087159603e-30 + 102 1.185474434173e-23 + 103 3.5668989568691e-26 + 104 2.6858087164164e-30 112 6.1063470458642e-06 - 117 3.9823151140834e-06 - 118 4.0435182367829e-16 - 122 8.2913648362357e-09 - 123 2.2589832587869e-11 + 117 3.9823151140833e-06 + 118 4.0435182374696e-16 + 122 8.2913648362358e-09 + 123 2.2589832580196e-11 125 55.50621669627 134 0.00065119027463557 - 135 2.1534891941558e-12 + 135 2.1534891941559e-12 233 0 234 1.3627203227801e-06 -sigma0 0 @@ -825,11 +826,11 @@ Reading input data for simulation 5. -g_map -2 -2.880206588847 2.1924082346914 0 -g_map -1 -1.5621131879659 1.2991443467447 0 -g_map 0 0 -0 0 - -g_map 1 1.8513085722042 -1.8246911491326 0 - -g_map 2 4.0453515237138 -4.3249923138866 0 - -g_map 3 6.6455795706986 -7.6885169812968 0 - -g_map 4 9.7271901160504 -12.149189142896 0 - -g_map 5 13.379301923796 -17.997960122429 0 + -g_map 1 1.8513085722042 -1.8246911493547 0 + -g_map 2 4.0453515237138 -4.3249923140642 0 + -g_map 3 6.6455795706986 -7.6885169815633 0 + -g_map 4 9.7271901160504 -12.149189143251 0 + -g_map 5 13.379301923795 -17.997960122784 0 -new_def 0 -tidied 1 -sites_units 0 @@ -871,12 +872,12 @@ Diffuse Double Layer Surface-Complexation Model Su -4.756e-13 Surface + diffuse layer charge, eq -1.000e-04 Surface charge, eq - -9.649e-02 sigma, C/m² + -9.649e-02 sigma, C/m² -1.778e-01 psi, V 6.920e+00 -F*psi/RT 1.012e+03 exp(-F*psi/RT) - 1.000e+03 specific area, m²/mol Calcite - 1.000e+02 m² for 1.000e-01 moles of Calcite + 1.000e+03 specific area, m²/mol Calcite + 1.000e+02 m² for 1.000e-01 moles of Calcite Water in diffuse layer: 1.000e-01 kg, 100.0% of total DDL-water. @@ -923,16 +924,16 @@ X 1.000e-04 mol [0.001 (mol X)/(mol Calcite)] pH = 8.178 Charge balance pe = -4.431 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 200 - Density (g/cm³) = 0.99714 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99714 Volume (L) = 0.01003 - Viscosity (mPa s) = 0.89103 + Viscosity (mPa s) = 0.91727 Activity of water = 1.000 Ionic strength (mol/kgw) = 2.678e-03 Mass of water (kg) = 1.000e-02 Total alkalinity (eq/kg) = 8.287e-04 Total CO2 (mol/kg) = 8.144e-04 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = 8.962e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 1 (12 overall) @@ -942,18 +943,18 @@ X 1.000e-04 mol [0.001 (mol X)/(mol Calcite)] ----------------------------Distribution of species---------------------------- Log Log Log mole V - Species Molality Activity Molality Activity Gamma cm³/mol + Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.615e-06 1.525e-06 -5.792 -5.817 -0.025 -4.09 H+ 6.996e-09 6.637e-09 -8.155 -8.178 -0.023 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 2.800e-11 - CH4 2.800e-11 2.802e-11 -10.553 -10.553 0.000 35.46 + CH4 2.800e-11 2.802e-11 -10.553 -10.553 0.000 -2.20 C(4) 8.144e-04 - HCO3- 7.717e-04 7.300e-04 -3.113 -3.137 -0.024 24.58 + HCO3- 7.717e-04 7.300e-04 -3.113 -3.137 -0.024 24.60 CO2 1.089e-05 1.089e-05 -4.963 -4.963 0.000 34.43 FeCO3 8.246e-06 8.251e-06 -5.084 -5.083 0.000 (0) - CO3-2 6.444e-06 5.158e-06 -5.191 -5.288 -0.097 -3.98 + CO3-2 6.444e-06 5.158e-06 -5.191 -5.288 -0.097 -3.85 CaHCO3+ 6.318e-06 5.979e-06 -5.199 -5.223 -0.024 9.69 CaCO3 5.560e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 FeHCO3+ 5.152e-06 4.868e-06 -5.288 -5.313 -0.025 (0) diff --git a/mytest/MoreExchMix_101.sel b/mytest/MoreExchMix_101.sel index 7edb56d3b..a735e4fb8 100644 --- a/mytest/MoreExchMix_101.sel +++ b/mytest/MoreExchMix_101.sel @@ -1,8 +1,8 @@ Mu SC - 0.001099506090 362.0524251882 - 0.002678206728 200.9015747177 - 0.002678206729 200.9015747162 - 0.002678206729 200.9015747162 - 0.002678211281 200.9017029188 - 0.002678211281 200.9017029228 - 0.002678211280 200.9017028412 + 0.001099506090 320.6962243123 + 0.002678206728 197.7046911603 + 0.002678206729 197.7046910301 + 0.002678206729 197.7046910301 + 0.002678211281 197.7048263029 + 0.002678211281 0.9758912309 + 0.002678211280 0.9758912306 diff --git a/mytest/NH4_2_SO4 b/mytest/NH4_2_SO4 new file mode 100644 index 000000000..6748ec410 --- /dev/null +++ b/mytest/NH4_2_SO4 @@ -0,0 +1,74 @@ +# Handbook of Chemistry data +#PRINT; -reset false +database ../database/Amm.dat +SELECTED_OUTPUT 101 + -file (NH4)2SO4_101.sel +USER_PUNCH 101 + -headings Mu SC + -start +10 PUNCH STR_F$(MU, 20, 12) +20 PUNCH STR_F$(SC, 20, 10) + -end +END +SOLUTION_SPREAD +temp 20 +-units mmol/L +-density 1 calculate +Number S(6) Amm pH +1 38 76 7 charge +2 76 152 7 charge +3 153 306 7 charge +4 231 462 7 charge +5 309 618 7 charge +6 389 778 7 charge +7 469 938 7 charge +8 551 1102 7 charge +9 633 1266 7 charge +10 716 1432 7 charge +11 800 1600 7 charge +12 971 1942 7 charge +13 1145 2290 7 charge +14 1323 2646 7 charge +15 1504 3008 7 charge +16 1688 3376 7 charge +17 1876 3752 7 charge +18 2067 4134 7 charge +19 2262 4524 7 charge + +USER_GRAPH 1;# -active false +-initial_solutions true +-axis_scale y_axis 0.9 1.7 +-axis_scale sy_axis 0 250 +-chart_title "Handbook of Chemistry data of (NH4)2SO4, 20 oC" +-axis_titles "molality" "rho (kg/L) or viscos / viscos_0" "specific conductance / (mmho/cm)" +-headings rho visc/visc_0 SC +10 DATA 1.0012, 1.0042, 1.0101, 1.0160, 1.0220, 1.0279, 1.0338, 1.0397, 1.0456, 1.0515, 1.0574, 1.0691, 1.0808, 1.0924, 1.1039, 1.1154, 1.1269, 1.1383, 1.1496 # rho +20 dim dens(50) : restore 10 : for i = 1 to cell_no : read dens(i) : next i +30 DATA 1.006, 1.012, 1.025, 1.039, 1.055, 1.071, 1.088, 1.106, 1.125, 1.145, 1.166, 1.208, 1.253, 1.302, 1.356, 1.418, 1.487, 1.563, 1.647 # visc/visc_0 +40 dim v_v0(50) : restore 30 : for i = 1 to cell_no : read v_v0(i) : next i +50 DATA 7.4, 14.2, 25.7, 36.7, 47.2, 57.4, 67.4, 77, 86.3, 95.5, 105, 122, 139, 156, 171, 185, 198, 210, 220 # sc*1e3 +60 dim cond(50) : restore 50 : for i = 1 to cell_no : read cond(i) : next i +62 put((1 - rho / dens(cell_no))^2 + get(1), 1) : put((1 - viscos / viscos_0 / v_v0(cell_no ))^2 + get(2), 2) : put((1 - sc / 1e3 / cond(cell_no ))^2 + get(3), 3) +64 x = tot("S") +70 plot_xy x, dens(cell_no ), line_width = 0, color = Red +72 plot_xy x, v_v0(cell_no ), line_width = 0, color = Green +74 plot_xy x, cond(cell_no ), line_width = 0, color = Blue, y_axis = 2 +80 plot_xy x, rho, symbol = None, color = Red +90 plot_xy x, viscos / viscos_0 , symbol = None, color = Green +100 plot_xy x, sc / 1e3, symbol = None, color = Blue, y_axis = 2 +130 if cell_no < 19 then end +140 print 's.d. in density ', str_f$((get(1) / 18)^0.5 * 100, 0, 2) + ' %' +150 print 's.d. in viscosity ', str_f$((get(2) / 18)^0.5 * 100, 0, 2) + ' %' +160 print 's.d. in conductivity ', str_f$((get(3) / 18)^0.5 * 100, 0, 2) + ' %' + +USER_GRAPH 2; -active false +-initial_solutions true +-chart_title "Handbook of Chemistry data of (NH4)2SO4, 20 oC" +-axis_titles "molality" "molality or ionic strength" +-headings AmmHSO4- AmmH+ Amm SO4-2 mu +64 x = tot("S") +70 plot_xy x, mol("AmmHSO4-") +80 plot_xy x, mol("AmmH+") +90 plot_xy x, mol("Amm") +100 plot_xy x, mol("SO4-2") +110 plot_xy x, mu diff --git a/mytest/NH4_2_SO4.out b/mytest/NH4_2_SO4.out new file mode 100644 index 000000000..834dd1a6b --- /dev/null +++ b/mytest/NH4_2_SO4.out @@ -0,0 +1,1271 @@ + Input file: NH4_2_SO4 + Output file: NH4_2_SO4.out +Database file: ../database/Amm.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + database ../database/Amm.dat + SELECTED_OUTPUT 101 + file (NH4)2SO4_101.sel + USER_PUNCH 101 + headings Mu SC + start + 10 PUNCH STR_F$(MU, 20, 12) + 20 PUNCH STR_F$(SC, 20, 10) + end + END +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + SOLUTION_SPREAD + temp 20 + units mmol/L + density 1 calculate + Number S(6) Amm pH + 1 38 76 7 charge + 2 76 152 7 charge + 3 153 306 7 charge + 4 231 462 7 charge + 5 309 618 7 charge + 6 389 778 7 charge + 7 469 938 7 charge + 8 551 1102 7 charge + 9 633 1266 7 charge + 10 716 1432 7 charge + 11 800 1600 7 charge + 12 971 1942 7 charge + 13 1145 2290 7 charge + 14 1323 2646 7 charge + 15 1504 3008 7 charge + 16 1688 3376 7 charge + 17 1876 3752 7 charge + 18 2067 4134 7 charge + 19 2262 4524 7 charge + USER_GRAPH 1 + -initial_solutions true + -axis_scale y_axis 0.9 1.7 + -axis_scale sy_axis 0 250 + -chart_title "Handbook of Chemistry data of (NH4)2SO4, 20 oC" + -axis_titles "molality" "rho (kg/L) or viscos / viscos_0" "specific conductance / (mmho/cm)" + -headings rho visc/visc_0 SC + 10 DATA 1.0012, 1.0042, 1.0101, 1.0160, 1.0220, 1.0279, 1.0338, 1.0397, 1.0456, 1.0515, 1.0574, 1.0691, 1.0808, 1.0924, 1.1039, 1.1154, 1.1269, 1.1383, 1.1496 # rho + 20 dim dens(50) : restore 10 : for i = 1 to cell_no : read dens(i) : next i + 30 DATA 1.006, 1.012, 1.025, 1.039, 1.055, 1.071, 1.088, 1.106, 1.125, 1.145, 1.166, 1.208, 1.253, 1.302, 1.356, 1.418, 1.487, 1.563, 1.647 # visc/visc_0 + 40 dim v_v0(50) : restore 30 : for i = 1 to cell_no : read v_v0(i) : next i + 50 DATA 7.4, 14.2, 25.7, 36.7, 47.2, 57.4, 67.4, 77, 86.3, 95.5, 105, 122, 139, 156, 171, 185, 198, 210, 220 # sc*1e3 + 60 dim cond(50) : restore 50 : for i = 1 to cell_no : read cond(i) : next i + 62 put((1 - rho / dens(cell_no))^2 + get(1), 1) : put((1 - viscos / viscos_0 / v_v0(cell_no ))^2 + get(2), 2) : put((1 - sc / 1e3 / cond(cell_no ))^2 + get(3), 3) + 64 x = tot("S") + 70 plot_xy x, dens(cell_no ), line_width = 0, color = Red + 72 plot_xy x, v_v0(cell_no ), line_width = 0, color = Green + 74 plot_xy x, cond(cell_no ), line_width = 0, color = Blue, y_axis = 2 + 80 plot_xy x, rho, symbol = None, color = Red + 90 plot_xy x, viscos / viscos_0 , symbol = None, color = Green + 100 plot_xy x, sc / 1e3, symbol = None, color = Blue, y_axis = 2 + 130 if cell_no < 19 then end + 140 print 's.d. in density ', str_f$((get(1) / 18)^0.5 * 100, 0, 2) + ' %' + 150 print 's.d. in viscosity ', str_f$((get(2) / 18)^0.5 * 100, 0, 2) + ' %' + 160 print 's.d. in conductivity ', str_f$((get(3) / 18)^0.5 * 100, 0, 2) + ' %' + USER_GRAPH 2 + -active false + -initial_solutions true + -chart_title "Handbook of Chemistry data of (NH4)2SO4, 20 oC" + -axis_titles "molality" "molality or ionic strength" + -headings AmmHSO4- AmmH+ Amm SO4-2 mu + 64 x = tot("S") + 70 plot_xy x, mol("AmmHSO4-") + 80 plot_xy x, mol("AmmH+") + 90 plot_xy x, mol("Amm") + 100 plot_xy x, mol("SO4-2") + 110 plot_xy x, mu +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 7.628e-02 7.628e-02 + S(6) 3.814e-02 3.814e-02 + +----------------------------Description of solution---------------------------- + + pH = 5.546 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 8011 + Density (g/cm³) = 1.00134 (Iterated) + Volume (L) = 1.00369 + Viscosity (mPa s) = 1.00430 + Activity of water = 0.998 + Ionic strength (mol/kgw) = 9.243e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.100e-12 + Temperature (°C) = 20.00 + Electrical balance (eq) = 1.471e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (20 overall) + Total H = 1.110887e+02 + Total O = 5.565878e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.430e-06 2.846e-06 -5.465 -5.546 -0.081 0.00 + OH- 3.122e-09 2.402e-09 -8.506 -8.620 -0.114 -3.98 + H2O 5.551e+01 9.982e-01 1.744 -0.001 0.000 18.05 +Amm 7.628e-02 + AmmH+ 6.528e-02 4.917e-02 -1.185 -1.308 -0.123 17.99 + AmmHSO4- 1.099e-02 8.315e-03 -1.959 -2.080 -0.121 34.57 + Amm 6.729e-06 6.874e-06 -5.172 -5.163 0.009 24.19 +H(0) 1.181e-22 + H2 5.903e-23 6.030e-23 -22.229 -22.220 0.009 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -49.593 -49.583 0.009 29.98 +S(6) 3.814e-02 + SO4-2 2.714e-02 1.046e-02 -1.566 -1.981 -0.414 12.38 + AmmHSO4- 1.099e-02 8.315e-03 -1.959 -2.080 -0.121 34.57 + HSO4- 3.303e-06 2.600e-06 -5.481 -5.585 -0.104 40.15 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + Amm(g) -7.07 -5.16 1.90 Amm + H2(g) -19.13 -22.22 -3.09 H2 + H2O(g) -1.63 -0.00 1.63 H2O + O2(g) -46.73 -49.58 -2.85 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 1.529e-01 1.529e-01 + S(6) 7.643e-02 7.643e-02 + +----------------------------Description of solution---------------------------- + + pH = 5.475 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 14664 + Density (g/cm³) = 1.00439 (Iterated) + Volume (L) = 1.00568 + Viscosity (mPa s) = 1.00751 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.701e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.530e-13 + Temperature (°C) = 20.00 + Electrical balance (eq) = -9.187e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (40 overall) + Total H = 1.111653e+02 + Total O = 5.581194e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 4.159e-06 3.349e-06 -5.381 -5.475 -0.094 0.00 + OH- 2.823e-09 2.037e-09 -8.549 -8.691 -0.142 -3.80 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.05 +Amm 1.529e-01 + AmmH+ 1.233e-01 8.610e-02 -0.909 -1.065 -0.156 18.06 + AmmHSO4- 2.957e-02 2.041e-02 -1.529 -1.690 -0.161 35.81 + Amm 9.834e-06 1.023e-05 -5.007 -4.990 0.017 24.19 +H(0) 1.606e-22 + H2 8.031e-23 8.352e-23 -22.095 -22.078 0.017 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -49.885 -49.868 0.017 29.98 +S(6) 7.643e-02 + SO4-2 4.686e-02 1.466e-02 -1.329 -1.834 -0.505 12.77 + AmmHSO4- 2.957e-02 2.041e-02 -1.529 -1.690 -0.161 35.81 + HSO4- 5.678e-06 4.288e-06 -5.246 -5.368 -0.122 40.24 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + Amm(g) -6.89 -4.99 1.90 Amm + H2(g) -18.99 -22.08 -3.09 H2 + H2O(g) -1.64 -0.00 1.63 H2O + O2(g) -47.01 -49.87 -2.85 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 3. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 3.090e-01 3.090e-01 + S(6) 1.545e-01 1.545e-01 + +----------------------------Description of solution---------------------------- + + pH = 5.407 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 26501 + Density (g/cm³) = 1.01040 (Iterated) + Volume (L) = 1.00991 + Viscosity (mPa s) = 1.01645 + Activity of water = 0.993 + Ionic strength (mol/kgw) = 3.094e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.505e-17 + Temperature (°C) = 20.00 + Electrical balance (eq) = -7.330e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 (70 overall) + Total H = 1.113215e+02 + Total O = 5.612428e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.009e-06 3.919e-06 -5.300 -5.407 -0.107 0.00 + OH- 2.577e-09 1.735e-09 -8.589 -8.761 -0.172 -3.52 + H2O 5.551e+01 9.934e-01 1.744 -0.003 0.000 18.05 +Amm 3.090e-01 + AmmH+ 2.320e-01 1.487e-01 -0.635 -0.828 -0.193 18.14 + AmmHSO4- 7.705e-02 4.665e-02 -1.113 -1.331 -0.218 37.31 + Amm 1.405e-05 1.509e-05 -4.852 -4.821 0.031 24.19 +H(0) 2.131e-22 + H2 1.065e-22 1.144e-22 -21.973 -21.942 0.031 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.175 -50.144 0.031 29.98 +S(6) 1.545e-01 + SO4-2 7.746e-02 1.941e-02 -1.111 -1.712 -0.601 13.29 + AmmHSO4- 7.705e-02 4.665e-02 -1.113 -1.331 -0.218 37.31 + HSO4- 9.044e-06 6.646e-06 -5.044 -5.177 -0.134 40.36 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + Amm(g) -6.72 -4.82 1.90 Amm + H2(g) -18.85 -21.94 -3.09 H2 + H2O(g) -1.64 -0.00 1.63 H2O + O2(g) -47.29 -50.14 -2.85 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 4. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 4.687e-01 4.687e-01 + S(6) 2.343e-01 2.343e-01 + +----------------------------Description of solution---------------------------- + + pH = 5.365 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 37373 + Density (g/cm³) = 1.01633 (Iterated) + Volume (L) = 1.01439 + Viscosity (mPa s) = 1.02771 + Activity of water = 0.990 + Ionic strength (mol/kgw) = 4.361e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.504e-16 + Temperature (°C) = 20.00 + Electrical balance (eq) = -8.126e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 (105 overall) + Total H = 1.114811e+02 + Total O = 5.644352e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.600e-06 4.314e-06 -5.252 -5.365 -0.113 0.00 + OH- 2.434e-09 1.571e-09 -8.614 -8.804 -0.190 -3.29 + H2O 5.551e+01 9.903e-01 1.744 -0.004 0.000 18.05 +Amm 4.687e-01 + AmmH+ 3.352e-01 2.035e-01 -0.475 -0.691 -0.217 18.20 + AmmHSO4- 1.334e-01 7.280e-02 -0.875 -1.138 -0.263 38.34 + Amm 1.697e-05 1.877e-05 -4.770 -4.727 0.044 24.19 +H(0) 2.507e-22 + H2 1.253e-22 1.386e-22 -21.902 -21.858 0.044 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.357 -50.313 0.044 29.98 +S(6) 2.343e-01 + AmmHSO4- 1.334e-01 7.280e-02 -0.875 -1.138 -0.263 38.34 + SO4-2 1.009e-01 2.212e-02 -0.996 -1.655 -0.659 13.66 + HSO4- 1.138e-05 8.337e-06 -4.944 -5.079 -0.135 40.44 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + Amm(g) -6.63 -4.73 1.90 Amm + H2(g) -18.77 -21.86 -3.09 H2 + H2O(g) -1.64 -0.00 1.63 H2O + O2(g) -47.46 -50.31 -2.85 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 5. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 6.298e-01 6.298e-01 + S(6) 3.149e-01 3.149e-01 + +----------------------------Description of solution---------------------------- + + pH = 5.334 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 47616 + Density (g/cm³) = 1.02215 (Iterated) + Volume (L) = 1.01904 + Viscosity (mPa s) = 1.04057 + Activity of water = 0.987 + Ionic strength (mol/kgw) = 5.535e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.888e-14 + Temperature (°C) = 20.00 + Electrical balance (eq) = -8.740e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 (140 overall) + Total H = 1.116422e+02 + Total O = 5.676575e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.083e-06 4.638e-06 -5.216 -5.334 -0.118 0.00 + OH- 2.326e-09 1.457e-09 -8.633 -8.837 -0.203 -3.08 + H2O 5.551e+01 9.873e-01 1.744 -0.006 0.000 18.05 +Amm 6.298e-01 + AmmH+ 4.342e-01 2.535e-01 -0.362 -0.596 -0.234 18.24 + AmmHSO4- 1.955e-01 9.750e-02 -0.709 -1.011 -0.302 39.13 + Amm 1.914e-05 2.174e-05 -4.718 -4.663 0.055 24.19 +H(0) 2.821e-22 + H2 1.410e-22 1.602e-22 -21.851 -21.795 0.055 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.497 -50.442 0.055 29.98 +S(6) 3.149e-01 + AmmHSO4- 1.955e-01 9.750e-02 -0.709 -1.011 -0.302 39.13 + SO4-2 1.193e-01 2.379e-02 -0.923 -1.624 -0.700 13.96 + HSO4- 1.306e-05 9.640e-06 -4.884 -5.016 -0.132 40.51 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + Amm(g) -6.57 -4.66 1.90 Amm + H2(g) -18.71 -21.80 -3.09 H2 + H2O(g) -1.64 -0.01 1.63 H2O + O2(g) -47.59 -50.44 -2.85 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 6. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 7.966e-01 7.966e-01 + S(6) 3.983e-01 3.983e-01 + +----------------------------Description of solution---------------------------- + + pH = 5.307 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 57586 + Density (g/cm³) = 1.02801 (Iterated) + Volume (L) = 1.02396 + Viscosity (mPa s) = 1.05509 + Activity of water = 0.984 + Ionic strength (mol/kgw) = 6.671e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.412e-14 + Temperature (°C) = 20.00 + Electrical balance (eq) = -8.999e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 (182 overall) + Total H = 1.118091e+02 + Total O = 5.709949e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.522e-06 4.934e-06 -5.186 -5.307 -0.121 0.00 + OH- 2.231e-09 1.365e-09 -8.651 -8.865 -0.213 -2.90 + H2O 5.551e+01 9.842e-01 1.744 -0.007 0.000 18.05 +Amm 7.966e-01 + AmmH+ 5.327e-01 3.013e-01 -0.274 -0.521 -0.247 18.28 + AmmHSO4- 2.639e-01 1.210e-01 -0.579 -0.917 -0.339 39.80 + Amm 2.083e-05 2.429e-05 -4.681 -4.615 0.067 24.19 +H(0) 3.110e-22 + H2 1.555e-22 1.813e-22 -21.808 -21.742 0.067 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.618 -50.552 0.067 29.98 +S(6) 3.983e-01 + AmmHSO4- 2.639e-01 1.210e-01 -0.579 -0.917 -0.339 39.80 + SO4-2 1.344e-01 2.483e-02 -0.872 -1.605 -0.733 14.22 + HSO4- 1.431e-05 1.071e-05 -4.844 -4.970 -0.126 40.57 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + Amm(g) -6.52 -4.61 1.90 Amm + H2(g) -18.65 -21.74 -3.09 H2 + H2O(g) -1.64 -0.01 1.63 H2O + O2(g) -47.70 -50.55 -2.85 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 7. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 9.652e-01 9.652e-01 + S(6) 4.826e-01 4.826e-01 + +----------------------------Description of solution---------------------------- + + pH = 5.283 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 67059 + Density (g/cm³) = 1.03378 (Iterated) + Volume (L) = 1.02901 + Viscosity (mPa s) = 1.07075 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 7.755e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.744e-15 + Temperature (°C) = 20.00 + Electrical balance (eq) = -2.392e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 (224 overall) + Total H = 1.119776e+02 + Total O = 5.743664e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.926e-06 5.208e-06 -5.159 -5.283 -0.124 0.00 + OH- 2.148e-09 1.290e-09 -8.668 -8.890 -0.222 -2.72 + H2O 5.551e+01 9.811e-01 1.744 -0.008 0.000 18.05 +Amm 9.652e-01 + AmmH+ 6.290e-01 3.467e-01 -0.201 -0.460 -0.259 18.32 + AmmHSO4- 3.361e-01 1.426e-01 -0.473 -0.846 -0.372 40.38 + Amm 2.215e-05 2.648e-05 -4.655 -4.577 0.078 24.19 +H(0) 3.379e-22 + H2 1.690e-22 2.020e-22 -21.772 -21.695 0.078 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.726 -50.648 0.078 29.98 +S(6) 4.826e-01 + AmmHSO4- 3.361e-01 1.426e-01 -0.473 -0.846 -0.372 40.38 + SO4-2 1.464e-01 2.543e-02 -0.834 -1.595 -0.760 14.45 + HSO4- 1.523e-05 1.157e-05 -4.817 -4.937 -0.119 40.62 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + Amm(g) -6.48 -4.58 1.90 Amm + H2(g) -18.61 -21.69 -3.09 H2 + H2O(g) -1.64 -0.01 1.63 H2O + O2(g) -47.79 -50.65 -2.85 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 8. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 1.140e+00 1.140e+00 + S(6) 5.699e-01 5.699e-01 + +----------------------------Description of solution---------------------------- + + pH = 5.262 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 76312 + Density (g/cm³) = 1.03962 (Iterated) + Volume (L) = 1.03433 + Viscosity (mPa s) = 1.08786 + Activity of water = 0.978 + Ionic strength (mol/kgw) = 8.825e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.596e-16 + Temperature (°C) = 20.00 + Electrical balance (eq) = -2.985e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 (266 overall) + Total H = 1.121523e+02 + Total O = 5.778589e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.319e-06 5.476e-06 -5.136 -5.262 -0.126 0.00 + OH- 2.070e-09 1.223e-09 -8.684 -8.913 -0.229 -2.55 + H2O 5.551e+01 9.780e-01 1.744 -0.010 0.000 18.05 +Amm 1.140e+00 + AmmH+ 7.262e-01 3.913e-01 -0.139 -0.407 -0.268 18.35 + AmmHSO4- 4.136e-01 1.627e-01 -0.383 -0.789 -0.405 40.90 + Amm 2.320e-05 2.843e-05 -4.634 -4.546 0.088 24.19 +H(0) 3.645e-22 + H2 1.822e-22 2.233e-22 -21.739 -21.651 0.088 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.826 -50.738 0.088 29.98 +S(6) 5.699e-01 + AmmHSO4- 4.136e-01 1.627e-01 -0.383 -0.789 -0.405 40.90 + SO4-2 1.563e-01 2.571e-02 -0.806 -1.590 -0.784 14.66 + HSO4- 1.589e-05 1.230e-05 -4.799 -4.910 -0.111 40.66 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + Amm(g) -6.45 -4.55 1.90 Amm + H2(g) -18.56 -21.65 -3.09 H2 + H2O(g) -1.64 -0.01 1.63 H2O + O2(g) -47.88 -50.74 -2.85 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 9. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 1.316e+00 1.316e+00 + S(6) 6.582e-01 6.582e-01 + +----------------------------Description of solution---------------------------- + + pH = 5.242 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 85163 + Density (g/cm³) = 1.04538 (Iterated) + Volume (L) = 1.03979 + Viscosity (mPa s) = 1.10596 + Activity of water = 0.975 + Ionic strength (mol/kgw) = 9.862e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 9.534e-17 + Temperature (°C) = 20.00 + Electrical balance (eq) = -3.449e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 (308 overall) + Total H = 1.123288e+02 + Total O = 5.813896e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.697e-06 5.734e-06 -5.114 -5.242 -0.128 0.00 + OH- 1.998e-09 1.164e-09 -8.699 -8.934 -0.235 -2.39 + H2O 5.551e+01 9.748e-01 1.744 -0.011 0.000 18.05 +Amm 1.316e+00 + AmmH+ 8.222e-01 4.345e-01 -0.085 -0.362 -0.277 18.38 + AmmHSO4- 4.942e-01 1.809e-01 -0.306 -0.743 -0.436 41.36 + Amm 2.402e-05 3.015e-05 -4.619 -4.521 0.099 24.19 +H(0) 3.903e-22 + H2 1.951e-22 2.449e-22 -21.710 -21.611 0.099 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.920 -50.821 0.099 29.98 +S(6) 6.582e-01 + AmmHSO4- 4.942e-01 1.809e-01 -0.306 -0.743 -0.436 41.36 + SO4-2 1.640e-01 2.575e-02 -0.785 -1.589 -0.804 14.85 + HSO4- 1.633e-05 1.290e-05 -4.787 -4.889 -0.102 40.71 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + Amm(g) -6.42 -4.52 1.90 Amm + H2(g) -18.52 -21.61 -3.09 H2 + H2O(g) -1.64 -0.01 1.63 H2O + O2(g) -47.97 -50.82 -2.85 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 10. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 1.497e+00 1.497e+00 + S(6) 7.485e-01 7.485e-01 + +----------------------------Description of solution---------------------------- + + pH = 5.223 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 93765 + Density (g/cm³) = 1.05115 (Iterated) + Volume (L) = 1.04544 + Viscosity (mPa s) = 1.12521 + Activity of water = 0.972 + Ionic strength (mol/kgw) = 1.089e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.007e-16 + Temperature (°C) = 20.00 + Electrical balance (eq) = -1.072e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 (357 overall) + Total H = 1.125095e+02 + Total O = 5.850036e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.070e-06 5.990e-06 -5.093 -5.223 -0.129 0.00 + OH- 1.931e-09 1.110e-09 -8.714 -8.955 -0.240 -2.23 + H2O 5.551e+01 9.717e-01 1.744 -0.012 0.000 18.05 +Amm 1.497e+00 + AmmH+ 9.186e-01 4.771e-01 -0.037 -0.321 -0.285 18.41 + AmmHSO4- 5.785e-01 1.974e-01 -0.238 -0.705 -0.467 41.79 + Amm 2.466e-05 3.169e-05 -4.608 -4.499 0.109 24.19 +H(0) 4.159e-22 + H2 2.080e-22 2.672e-22 -21.682 -21.573 0.109 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.009 -50.900 0.109 29.98 +S(6) 7.485e-01 + AmmHSO4- 5.785e-01 1.974e-01 -0.238 -0.705 -0.467 41.79 + SO4-2 1.701e-01 2.559e-02 -0.769 -1.592 -0.823 15.03 + HSO4- 1.659e-05 1.339e-05 -4.780 -4.873 -0.093 40.74 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + Amm(g) -6.40 -4.50 1.90 Amm + H2(g) -18.49 -21.57 -3.09 H2 + H2O(g) -1.65 -0.01 1.63 H2O + O2(g) -48.05 -50.90 -2.85 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 11. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 1.682e+00 1.682e+00 + S(6) 8.410e-01 8.410e-01 + +----------------------------Description of solution---------------------------- + + pH = 5.204 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 102152 + Density (g/cm³) = 1.05692 (Iterated) + Volume (L) = 1.05130 + Viscosity (mPa s) = 1.14562 + Activity of water = 0.968 + Ionic strength (mol/kgw) = 1.190e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.685e-17 + Temperature (°C) = 20.00 + Electrical balance (eq) = -2.542e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 (412 overall) + Total H = 1.126945e+02 + Total O = 5.887037e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.440e-06 6.245e-06 -5.074 -5.204 -0.131 0.00 + OH- 1.867e-09 1.062e-09 -8.729 -8.974 -0.245 -2.08 + H2O 5.551e+01 9.684e-01 1.744 -0.014 0.000 18.05 +Amm 1.682e+00 + AmmH+ 1.016e+00 5.193e-01 0.007 -0.285 -0.291 18.43 + AmmHSO4- 6.664e-01 2.123e-01 -0.176 -0.673 -0.497 42.20 + Amm 2.515e-05 3.308e-05 -4.599 -4.480 0.119 24.19 +H(0) 4.416e-22 + H2 2.208e-22 2.904e-22 -21.656 -21.537 0.119 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.094 -50.975 0.119 29.98 +S(6) 8.410e-01 + AmmHSO4- 6.664e-01 2.123e-01 -0.176 -0.673 -0.497 42.20 + SO4-2 1.746e-01 2.528e-02 -0.758 -1.597 -0.839 15.20 + HSO4- 1.671e-05 1.379e-05 -4.777 -4.860 -0.083 40.78 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + Amm(g) -6.38 -4.48 1.90 Amm + H2(g) -18.45 -21.54 -3.09 H2 + H2O(g) -1.65 -0.01 1.63 H2O + O2(g) -48.12 -50.98 -2.85 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 12. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 2.066e+00 2.066e+00 + S(6) 1.033e+00 1.033e+00 + +----------------------------Description of solution---------------------------- + + pH = 5.170 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 118382 + Density (g/cm³) = 1.06849 (Iterated) + Volume (L) = 1.06363 + Viscosity (mPa s) = 1.18998 + Activity of water = 0.962 + Ionic strength (mol/kgw) = 1.393e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 8.758e-17 + Temperature (°C) = 20.00 + Electrical balance (eq) = -1.241e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 11 (489 overall) + Total H = 1.130780e+02 + Total O = 5.963736e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.184e-06 6.758e-06 -5.037 -5.170 -0.133 0.00 + OH- 1.747e-09 9.743e-10 -8.758 -9.011 -0.254 -1.78 + H2O 5.551e+01 9.618e-01 1.744 -0.017 0.000 18.05 +Amm 2.066e+00 + AmmH+ 1.213e+00 6.030e-01 0.084 -0.220 -0.303 18.48 + AmmHSO4- 8.527e-01 2.371e-01 -0.069 -0.625 -0.556 42.94 + Amm 2.576e-05 3.550e-05 -4.589 -4.450 0.139 24.19 +H(0) 4.935e-22 + H2 2.468e-22 3.401e-22 -21.608 -21.468 0.139 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.257 -51.118 0.139 29.98 +S(6) 1.033e+00 + AmmHSO4- 8.527e-01 2.371e-01 -0.069 -0.625 -0.556 42.94 + SO4-2 1.801e-01 2.432e-02 -0.745 -1.614 -0.870 15.52 + HSO4- 1.658e-05 1.436e-05 -4.781 -4.843 -0.062 40.85 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + Amm(g) -6.35 -4.45 1.90 Amm + H2(g) -18.38 -21.47 -3.09 H2 + H2O(g) -1.65 -0.02 1.63 H2O + O2(g) -48.26 -51.12 -2.85 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 13. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 2.466e+00 2.466e+00 + S(6) 1.233e+00 1.233e+00 + +----------------------------Description of solution---------------------------- + + pH = 5.138 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 133929 + Density (g/cm³) = 1.08003 (Iterated) + Volume (L) = 1.07674 + Viscosity (mPa s) = 1.23901 + Activity of water = 0.955 + Ionic strength (mol/kgw) = 1.596e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -7.029e-16 + Temperature (°C) = 20.00 + Electrical balance (eq) = -1.221e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 11 (576 overall) + Total H = 1.134782e+02 + Total O = 6.043771e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.933e-06 7.276e-06 -5.003 -5.138 -0.135 0.00 + OH- 1.638e-09 8.985e-10 -8.786 -9.046 -0.261 -1.48 + H2O 5.551e+01 9.550e-01 1.744 -0.020 0.000 18.05 +Amm 2.466e+00 + AmmH+ 1.414e+00 6.864e-01 0.151 -0.163 -0.314 18.53 + AmmHSO4- 1.051e+00 2.556e-01 0.022 -0.592 -0.614 43.62 + Amm 2.599e-05 3.753e-05 -4.585 -4.426 0.160 24.19 +H(0) 5.460e-22 + H2 2.730e-22 3.942e-22 -21.564 -21.404 0.160 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.412 -51.253 0.160 29.98 +S(6) 1.233e+00 + AmmHSO4- 1.051e+00 2.556e-01 0.022 -0.592 -0.614 43.62 + SO4-2 1.814e-01 2.303e-02 -0.741 -1.638 -0.896 15.81 + HSO4- 1.606e-05 1.464e-05 -4.794 -4.834 -0.040 40.91 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + Amm(g) -6.33 -4.43 1.90 Amm + H2(g) -18.32 -21.40 -3.09 H2 + H2O(g) -1.65 -0.02 1.63 H2O + O2(g) -48.40 -51.25 -2.85 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 14. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 2.886e+00 2.886e+00 + S(6) 1.443e+00 1.443e+00 + +----------------------------Description of solution---------------------------- + + pH = 5.108 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 149008 + Density (g/cm³) = 1.09162 (Iterated) + Volume (L) = 1.09076 + Viscosity (mPa s) = 1.29338 + Activity of water = 0.948 + Ionic strength (mol/kgw) = 1.802e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.084e-15 + Temperature (°C) = 20.00 + Electrical balance (eq) = -1.249e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 10 (656 overall) + Total H = 1.138986e+02 + Total O = 6.127851e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.070e-05 7.805e-06 -4.971 -5.108 -0.137 0.00 + OH- 1.539e-09 8.314e-10 -8.813 -9.080 -0.267 -1.18 + H2O 5.551e+01 9.479e-01 1.744 -0.023 0.000 18.05 +Amm 2.886e+00 + AmmH+ 1.622e+00 7.706e-01 0.210 -0.113 -0.323 18.58 + AmmHSO4- 1.264e+00 2.683e-01 0.102 -0.571 -0.673 44.26 + Amm 2.594e-05 3.928e-05 -4.586 -4.406 0.180 24.19 +H(0) 5.991e-22 + H2 2.996e-22 4.536e-22 -21.523 -21.343 0.180 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.561 -51.381 0.180 29.98 +S(6) 1.443e+00 + AmmHSO4- 1.264e+00 2.683e-01 0.102 -0.571 -0.673 44.26 + SO4-2 1.794e-01 2.153e-02 -0.746 -1.667 -0.921 16.10 + HSO4- 1.525e-05 1.468e-05 -4.817 -4.833 -0.016 40.96 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + Amm(g) -6.31 -4.41 1.90 Amm + H2(g) -18.26 -21.34 -3.09 H2 + H2O(g) -1.66 -0.02 1.63 H2O + O2(g) -48.53 -51.38 -2.85 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 15. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 3.326e+00 3.326e+00 + S(6) 1.663e+00 1.663e+00 + +----------------------------Description of solution---------------------------- + + pH = 5.079 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 163625 + Density (g/cm³) = 1.10319 (Iterated) + Volume (L) = 1.10565 + Viscosity (mPa s) = 1.35331 + Activity of water = 0.940 + Ionic strength (mol/kgw) = 2.012e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 9.179e-15 + Temperature (°C) = 20.00 + Electrical balance (eq) = -5.852e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 10 (736 overall) + Total H = 1.143382e+02 + Total O = 6.215779e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.147e-05 8.341e-06 -4.940 -5.079 -0.138 0.00 + OH- 1.448e-09 7.718e-10 -8.839 -9.112 -0.273 -0.89 + H2O 5.551e+01 9.405e-01 1.744 -0.027 0.000 18.05 +Amm 3.326e+00 + AmmH+ 1.838e+00 8.559e-01 0.264 -0.068 -0.332 18.63 + AmmHSO4- 1.488e+00 2.754e-01 0.173 -0.560 -0.733 44.86 + Amm 2.568e-05 4.082e-05 -4.590 -4.389 0.201 24.19 +H(0) 6.520e-22 + H2 3.260e-22 5.182e-22 -21.487 -21.286 0.201 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.705 -51.503 0.201 29.98 +S(6) 1.663e+00 + AmmHSO4- 1.488e+00 2.754e-01 0.173 -0.560 -0.733 44.86 + SO4-2 1.748e-01 1.989e-02 -0.757 -1.701 -0.944 16.37 + HSO4- 1.421e-05 1.450e-05 -4.847 -4.839 0.009 41.02 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + Amm(g) -6.29 -4.39 1.90 Amm + H2(g) -18.20 -21.29 -3.09 H2 + H2O(g) -1.66 -0.03 1.63 H2O + O2(g) -48.65 -51.50 -2.85 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 16. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 3.786e+00 3.786e+00 + S(6) 1.893e+00 1.893e+00 + +----------------------------Description of solution---------------------------- + + pH = 5.051 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 177859 + Density (g/cm³) = 1.11475 (Iterated) + Volume (L) = 1.12147 + Viscosity (mPa s) = 1.41944 + Activity of water = 0.933 + Ionic strength (mol/kgw) = 2.229e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.031e-16 + Temperature (°C) = 20.00 + Electrical balance (eq) = -1.104e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 10 (825 overall) + Total H = 1.147985e+02 + Total O = 6.307836e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.226e-05 8.884e-06 -4.912 -5.051 -0.140 0.00 + OH- 1.365e-09 7.188e-10 -8.865 -9.143 -0.278 -0.58 + H2O 5.551e+01 9.328e-01 1.744 -0.030 0.000 18.05 +Amm 3.786e+00 + AmmH+ 2.061e+00 9.428e-01 0.314 -0.026 -0.340 18.67 + AmmHSO4- 1.725e+00 2.774e-01 0.237 -0.557 -0.794 45.44 + Amm 2.527e-05 4.222e-05 -4.597 -4.374 0.223 24.19 +H(0) 7.035e-22 + H2 3.518e-22 5.877e-22 -21.454 -21.231 0.223 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.843 -51.620 0.223 29.98 +S(6) 1.893e+00 + AmmHSO4- 1.725e+00 2.774e-01 0.237 -0.557 -0.794 45.44 + SO4-2 1.681e-01 1.819e-02 -0.775 -1.740 -0.966 16.63 + HSO4- 1.302e-05 1.412e-05 -4.886 -4.850 0.035 41.07 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + Amm(g) -6.28 -4.37 1.90 Amm + H2(g) -18.14 -21.23 -3.09 H2 + H2O(g) -1.66 -0.03 1.63 H2O + O2(g) -48.77 -51.62 -2.85 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 17. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 4.271e+00 4.271e+00 + S(6) 2.136e+00 2.136e+00 + +----------------------------Description of solution---------------------------- + + pH = 5.026 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 191842 + Density (g/cm³) = 1.12634 (Iterated) + Volume (L) = 1.13838 + Viscosity (mPa s) = 1.49296 + Activity of water = 0.925 + Ionic strength (mol/kgw) = 2.455e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.345e-16 + Temperature (°C) = 20.00 + Electrical balance (eq) = -9.652e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 (906 overall) + Total H = 1.152836e+02 + Total O = 6.404859e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.305e-05 9.429e-06 -4.885 -5.026 -0.141 0.00 + OH- 1.289e-09 6.713e-10 -8.890 -9.173 -0.283 -0.27 + H2O 5.551e+01 9.247e-01 1.744 -0.034 0.000 18.05 +Amm 4.271e+00 + AmmH+ 2.295e+00 1.032e+00 0.361 0.014 -0.347 18.72 + AmmHSO4- 1.976e+00 2.747e-01 0.296 -0.561 -0.857 46.01 + Amm 2.475e-05 4.355e-05 -4.606 -4.361 0.245 24.19 +H(0) 7.525e-22 + H2 3.762e-22 6.621e-22 -21.425 -21.179 0.245 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.976 -51.731 0.245 29.98 +S(6) 2.136e+00 + AmmHSO4- 1.976e+00 2.747e-01 0.296 -0.561 -0.857 46.01 + SO4-2 1.596e-01 1.645e-02 -0.797 -1.784 -0.987 16.89 + HSO4- 1.170e-05 1.356e-05 -4.932 -4.868 0.064 41.12 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + Amm(g) -6.26 -4.36 1.90 Amm + H2(g) -18.09 -21.18 -3.09 H2 + H2O(g) -1.67 -0.03 1.63 H2O + O2(g) -48.88 -51.73 -2.85 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 18. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 4.780e+00 4.780e+00 + S(6) 2.390e+00 2.390e+00 + +----------------------------Description of solution---------------------------- + + pH = 5.001 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 205543 + Density (g/cm³) = 1.13791 (Iterated) + Volume (L) = 1.15637 + Viscosity (mPa s) = 1.57446 + Activity of water = 0.916 + Ionic strength (mol/kgw) = 2.690e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.430e-16 + Temperature (°C) = 20.00 + Electrical balance (eq) = -3.593e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 (988 overall) + Total H = 1.157929e+02 + Total O = 6.506709e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.383e-05 9.968e-06 -4.859 -5.001 -0.142 0.00 + OH- 1.221e-09 6.292e-10 -8.913 -9.201 -0.288 0.05 + H2O 5.551e+01 9.162e-01 1.744 -0.038 0.000 18.05 +Amm 4.780e+00 + AmmH+ 2.540e+00 1.124e+00 0.405 0.051 -0.354 18.77 + AmmHSO4- 2.240e+00 2.678e-01 0.350 -0.572 -0.923 46.57 + Amm 2.416e-05 4.487e-05 -4.617 -4.348 0.269 24.19 +H(0) 7.966e-22 + H2 3.983e-22 7.399e-22 -21.400 -21.131 0.269 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -52.105 -51.836 0.269 29.98 +S(6) 2.390e+00 + AmmHSO4- 2.240e+00 2.678e-01 0.350 -0.572 -0.923 46.57 + SO4-2 1.498e-01 1.473e-02 -0.824 -1.832 -1.007 17.15 + HSO4- 1.033e-05 1.283e-05 -4.986 -4.892 0.094 41.17 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + Amm(g) -6.25 -4.35 1.90 Amm + H2(g) -18.04 -21.13 -3.09 H2 + H2O(g) -1.67 -0.04 1.63 H2O + O2(g) -48.98 -51.84 -2.85 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 19. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 5.319e+00 5.319e+00 + S(6) 2.659e+00 2.659e+00 + +----------------------------Description of solution---------------------------- + + pH = 4.979 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 20°C) = 219066 + Density (g/cm³) = 1.14951 (Iterated) + Volume (L) = 1.17564 + Viscosity (mPa s) = 1.66551 + Activity of water = 0.907 + Ionic strength (mol/kgw) = 2.937e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -4.674e-15 + Temperature (°C) = 20.00 + Electrical balance (eq) = 2.702e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 8 (1071 overall) + Total H = 1.163310e+02 + Total O = 6.614340e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.459e-05 1.049e-05 -4.836 -4.979 -0.143 0.00 + OH- 1.160e-09 5.919e-10 -8.935 -9.228 -0.292 0.39 + H2O 5.551e+01 9.072e-01 1.744 -0.042 0.000 18.05 +Amm 5.319e+00 + AmmH+ 2.798e+00 1.220e+00 0.447 0.086 -0.361 18.82 + AmmHSO4- 2.520e+00 2.571e-01 0.401 -0.590 -0.991 47.12 + Amm 2.352e-05 4.625e-05 -4.629 -4.335 0.294 24.19 +H(0) 8.337e-22 + H2 4.169e-22 8.198e-22 -21.380 -21.086 0.294 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -52.227 -51.933 0.294 29.98 +S(6) 2.659e+00 + AmmHSO4- 2.520e+00 2.571e-01 0.401 -0.590 -0.991 47.12 + SO4-2 1.390e-01 1.303e-02 -0.857 -1.885 -1.028 17.42 + HSO4- 8.932e-06 1.195e-05 -5.049 -4.923 0.126 41.22 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + Amm(g) -6.24 -4.33 1.90 Amm + H2(g) -18.00 -21.09 -3.09 H2 + H2O(g) -1.68 -0.04 1.63 H2O + O2(g) -49.08 -51.93 -2.85 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + diff --git a/mytest/Na2SO4 b/mytest/Na2SO4 index 147aaae59..fc9ccf64f 100644 --- a/mytest/Na2SO4 +++ b/mytest/Na2SO4 @@ -8,7 +8,18 @@ USER_PUNCH 101 10 PUNCH STR_F$(MU, 20, 12) 20 PUNCH STR_F$(SC, 20, 10) -end -# +#PRINT; -reset false + +PHASES +Mirabilite + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 + Vm 216 +Thenardite + Na2SO4 = 2 Na+ + SO4-2 + -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 + -Vm 52.9 + SOLUTION 1 EQUILIBRIUM_PHASES 1 @@ -18,8 +29,8 @@ REACTION_TEMPERATURE 1 0 34 in 20 USER_GRAPH 1 --chart_title "Mirabilite / Thenardite solubility" --axis_titles "mol Na2SO4 / kgw" "Temperature / ºC" +-chart_title "Mirabilite / Thenardite solubility" +-axis_titles "mol Na2SO4 / kgw" "Temperature / ºC" -connect_simulations false -plot_csv_file Na2SO4.csv 10 graph_x tot("S") diff --git a/mytest/NaKCl.dat b/mytest/NaKCl.dat new file mode 100644 index 000000000..454f4404a --- /dev/null +++ b/mytest/NaKCl.dat @@ -0,0 +1,130 @@ +m NaCl Na/K = 3/1 Na/K = 1/1 Na/K = 1/3 KCl# rho 3/1 rho 1/1 rho 1/3 +# y_axis 2 2 2 1 1 1 +# Lang, Jun, 1996, JCED 41, 516 +# NaCl +0.0280 0.8932 +0.0439 0.8945 +0.1486 0.9030 +0.1554 0.9037 +0.1735 0.9052 +0.2499 0.9111 +0.4476 0.9272 +0.5614 0.9367 +0.7198 0.9500 +0.9807 0.9732 +1.0034 0.9752 +1.3174 1.0048 +1.6728 1.0410 +1.8995 1.0653 +2.0010 1.0764 +2.3156 1.1129 +2.7186 1.1632 +2.9405 1.1930 +3.2249 1.2328 +3.6736 1.3000 +4.2179 1.3902 +4.3397 1.4117 +4.6368 1.4658 +4.9288 1.5218 +5.1160 1.5591 +5.2593 1.5887 +5.3460 1.6068 +5.5426 1.6490 +5.8345 1.7145 +6.0216 1.7585 +# NaCl/KCl = 2.987 +0.0586 0.8945 0.9994 +0.2808 0.9077 1.0088 +0.4231 0.9161 1.0147 +0.4520 0.9176 1.0158 +0.7189 0.9337 1.0265 +0.9221 0.9469 1.0345 +1.3241 0.9741 1.0497 +1.4542 0.9836 1.0547 +1.9247 1.0195 1.0719 +2.3760 1.0576 1.0877 +2.6567 1.0835 1.0970 +2.9004 1.1067 1.1056 +3.4102 1.1595 1.1223 +3.5286 1.1723 1.1260 +3.8441 1.2083 1.1360 +4.0701 1.2352 1.1432 +4.1038 1.2388 1.1440 +4.3503 1.2694 1.1515 +4.5098 1.2897 1.1562 +4.6956 1.3143 1.1621 +5.0687 1.3662 1.1728 +5.6813 1.4588 1.1903 +# NaCl/KCl = 1.001 +0.0466 0.8927 0.9990 +0.1285 0.8956 1.0027 +0.2217 0.8989 1.0067 +0.2475 0.9000 1.0077 +0.4228 0.9060 1.0152 +0.5299 0.9101 1.0196 +0.6927 0.9166 1.0259 +0.8222 0.9217 1.0317 +1.3009 0.9429 1.0506 +1.6958 0.9622 1.0656 +2.4674 1.0068 1.0937 +2.5015 1.0087 1.0949 +3.0357 1.0445 1.1131 +3.3475 1.0671 1.1236 +3.5450 1.0820 1.1300 +3.8533 1.1064 1.1400 +4.3164 1.1455 1.1546 +4.4450 1.1564 1.1583 +4.6241 1.1724 1.1639 +4.7350 1.1829 1.1672 +5.0739 1.2147 1.1773 +5.2630 1.2328 1.1828 +# NaCl/KCl = 1/3.0075 +0.0529 0.8916 0.9996 +0.1282 0.8929 1.0029 +0.2004 0.8941 1.0061 +0.2649 0.8947 1.0089 +0.3559 0.8965 1.0131 +0.5386 0.8993 1.0207 +0.6869 0.9020 1.0271 +0.7935 0.9040 1.0315 +1.0492 0.9096 1.0421 +1.3409 0.9166 1.0538 +1.8747 0.9318 1.0745 +2.1933 0.9427 1.0865 +2.7760 0.9648 1.1075 +3.0188 0.9748 1.1159 +3.0970 0.9783 1.1184 +3.5691 1.0002 1.1345 +3.5807 1.0006 1.1349 +3.7278 1.0083 1.1398 +3.9943 1.0218 1.1483 +4.1894 1.0325 1.1546 +4.2183 1.0338 1.1552 +4.2780 1.0371 1.1570 +4.9316 1.0741 1.1774 +5.0843 1.0829 1.1826 +# KCl +0.0214 0.8907 +0.0590 0.8906 +0.0955 0.8905 +0.1340 0.8902 +0.1597 0.8903 +0.3197 0.8891 +0.4944 0.8882 +0.5331 0.8884 +0.9477 0.8877 +1.2173 0.8883 +1.2968 0.8885 +1.3584 0.8890 +1.7032 0.8917 +1.7218 0.8915 +1.7758 0.8923 +2.2846 0.8987 +2.4240 0.9007 +2.7977 0.9076 +3.3554 0.9204 +3.4934 0.9239 +3.5485 0.9251 +3.9487 0.9368 +4.6030 0.9582 +4.8181 0.9662 \ No newline at end of file diff --git a/mytest/NaKCl_visc_101.sel b/mytest/NaKCl_visc_101.sel new file mode 100644 index 000000000..ae11f708d --- /dev/null +++ b/mytest/NaKCl_visc_101.sel @@ -0,0 +1,197 @@ + Mu SC + 0.000000100645 0.0546913878 + 0.000400102928 49.5867113781 + 0.000800103865 98.5663412694 + 0.001200104573 147.1998816444 + 0.001600105164 195.5604505980 + 0.002000105679 243.6901121970 + 0.002400106141 291.6171284214 + 0.002800106563 339.3621643039 + 0.003200106953 386.9411698737 + 0.003600107316 434.3669300257 + 0.004000107657 481.6499832504 + 0.008000110331 948.1179759748 + 0.012000112293 1405.7339774557 + 0.016000113886 1856.6550602635 + 0.020000115242 2302.0939790888 + 0.024000116433 2742.8493197101 + 0.028000117497 3179.4944279807 + 0.032000118463 3612.4644175350 + 0.036000119347 4042.1025890898 + 0.040000120164 4468.6877375689 + 0.080000126021 8604.5444163354 + 0.120000129728 12569.7192483103 + 0.160000132367 16412.8035333411 + 0.200000134346 20158.8540778781 + 0.240000135870 23823.2423840116 + 0.280000137060 27416.3461160313 + 0.320000137991 30945.6194824623 + 0.360000138718 34416.6567075849 + 0.400000139276 37833.7963662317 + 0.920000138619 78356.7524709802 + 1.440000131793 113066.6311442701 + 1.960000122786 142843.3711651203 + 2.480000112935 168166.9851306296 + 3.000000102893 189439.8129373080 + 3.520000093034 207048.4195490493 + 4.040000083589 221372.7673245791 + 4.560000074711 232781.9969424506 + 5.080000066504 241627.7755160589 + 5.600000058409 248238.6528198994 + 6.120000050863 252916.3409454745 + 0.000400007497 52.2620227064 + 0.000800003535 103.9553658411 + 0.001200002193 155.2972070555 + 0.001600001516 206.3609316895 + 0.002000001107 257.1891762229 + 0.002400000833 307.8106720614 + 0.002800000636 358.2464569840 + 0.003200000488 408.5127824967 + 0.003600000372 458.6226829292 + 0.004000000278 508.5869072763 + 0.007999999848 1001.7343521874 + 0.011999999701 1485.8491019218 + 0.015999999626 1963.1384294524 + 0.019999999580 2434.8449388096 + 0.023999999549 2901.7876127338 + 0.027999999526 3364.5548291441 + 0.031999999509 3823.5933262324 + 0.035999999496 4279.2557007496 + 0.039999999486 4731.8283680600 + 0.079999999371 9126.5872174374 + 0.119999999280 13350.6758243439 + 0.159999999198 17453.9226165282 + 0.199999999119 21461.9367045029 + 0.239999999042 25390.3683372538 + 0.279999998966 29249.7408544226 + 0.319999998891 33047.5818417376 + 0.359999998816 36789.5166991006 + 0.399999998741 40479.8892694201 + 0.919999997784 84754.0060100886 + 1.439999996833 123518.3584944067 + 1.959999995885 157546.7263522839 + 2.479999994943 187209.3591934246 + 2.999999994015 212801.9282857922 + 3.519999993111 234614.0732032553 + 4.039999992244 252943.5089330116 + 4.559999991431 268094.4227793063 + 5.079999990692 280371.3497549449 + 5.599999990051 290072.5062966269 + 6.119999989536 297484.0772178844 + 0.000400243930 54.2861781801 + 0.000800425904 107.9680672592 + 0.001200618287 161.2972007005 + 0.001600814201 214.3453271486 + 0.002001011673 267.1548481798 + 0.002401209962 319.7545928721 + 0.002801408731 372.1657679122 + 0.003201607807 424.4047988436 + 0.003601807090 476.4848818733 + 0.004002006521 528.4169122929 + 0.008004004212 1041.1351478455 + 0.012006003991 1544.6735183867 + 0.016008004519 2041.2811449211 + 0.020010005523 2532.2262611119 + 0.024012006911 3018.3456740787 + 0.028014008642 3500.2410687816 + 0.032016010696 3978.3695798918 + 0.036018013062 4453.0921894827 + 0.040020015733 4924.7022368640 + 0.080040058604 9509.5411391177 + 0.120060130515 13924.8471063576 + 0.160080231322 18221.6316825328 + 0.200100360992 22426.0422082941 + 0.240120519514 26554.0038263943 + 0.280140706883 30616.1846230446 + 0.320160923097 34620.1853125877 + 0.360181168154 38571.6621699642 + 0.400201442053 42474.9637412928 + 0.840426358475 82885.9970440576 + 1.280654764656 119581.4023740101 + 1.720886660612 153067.8528231153 + 2.161122046380 183542.8299549925 + 2.601360922002 211128.1849251220 + 3.041603287522 235929.7585738553 + 3.481849142982 258056.8434828120 + 3.922098488428 277628.3605759568 + 4.362351323904 294773.7195302166 + 4.802607649457 309631.3652344240 + 5.242867465133 322346.3513881930 + 0.000400764460 56.7629604613 + 0.000801507780 112.9330165986 + 0.001202255502 168.7400917784 + 0.001603004373 224.2592735965 + 0.002003753715 279.5344680791 + 0.002404503301 334.5953318837 + 0.002805253031 389.4636095712 + 0.003206002856 444.1561148607 + 0.003606752747 498.6863434954 + 0.004007502689 553.0654325340 + 0.008015003573 1090.1181548556 + 0.012022506028 1617.8061208381 + 0.016030009689 2138.4301454051 + 0.020037514484 2653.2890641078 + 0.024045020387 3163.2406153707 + 0.028052527388 3668.9019376094 + 0.032060035481 4170.7421388142 + 0.036067544664 4669.1317931381 + 0.040075054935 5164.3721164585 + 0.080150217233 9984.5753768850 + 0.120225487877 14635.3962832680 + 0.160300866837 19169.1426219539 + 0.200376354103 23612.5419592502 + 0.240451949673 27981.8112174999 + 0.280527653547 32287.7691347313 + 0.320603465723 36538.0901791590 + 0.360679386202 40738.4595317493 + 0.400755414985 44893.2272787046 + 0.841598879706 88231.2232856520 + 1.282455449713 128108.8755407902 + 1.723325125575 164977.3516672274 + 2.164207907877 198982.6862870330 + 2.605103797203 230197.2517079602 + 3.046012794140 258678.5370551659 + 3.486934899273 284488.8958194805 + 3.927870113187 307702.5316579242 + 4.368818436470 328407.3149245953 + 4.809779869704 346704.2133996196 + 5.250754413478 362705.5594446849 + 0.000400102925 58.9520866908 + 0.000800103858 117.2602066553 + 0.001200104563 175.1980797289 + 0.001600105151 232.8435032412 + 0.002000105663 290.2413047010 + 0.002400106122 347.4216456306 + 0.002800106540 404.4066087723 + 0.003200106926 461.2132590751 + 0.003600107286 517.8552906711 + 0.004000107625 574.3440036401 + 0.008000110265 1132.3965286253 + 0.012000112194 1680.9537382608 + 0.016000113753 2222.3544160513 + 0.020000115076 2757.9203700092 + 0.024000116233 3288.5252575380 + 0.028000117264 3814.7980744300 + 0.032000118197 4337.2171733790 + 0.036000119048 4856.1605683553 + 0.040000119833 5371.9356040888 + 0.080000125362 10397.2856306517 + 0.120000128756 15254.3338038370 + 0.160000131095 19996.3778169895 + 0.200000132788 24650.5650349860 + 0.240000134039 29233.3032242405 + 0.280000134969 33755.4913081669 + 0.320000135654 38224.8248321473 + 0.360000136146 42646.9765529873 + 0.400000136481 47026.2644918357 + 0.840000134707 92999.7360084557 + 1.280000128757 135767.0609007975 + 1.720000121439 175718.5118663989 + 2.160000113668 212950.1844892614 + 2.600000105859 247490.7328286464 + 3.040000098223 279357.5530719212 + 3.480000090873 308575.3920823233 + 3.920000083867 335182.9923040434 + 4.360000077228 359234.9915548509 + 4.800000070961 380801.6392197664 + 5.240000065057 399967.4124209228 diff --git a/mytest/NaNH4K_ClBrSO4 b/mytest/NaNH4K_ClBrSO4 index 7b954b510..2eb4daafe 100644 --- a/mytest/NaNH4K_ClBrSO4 +++ b/mytest/NaNH4K_ClBrSO4 @@ -45,6 +45,7 @@ number Na K Amm Cl Br S(6) pH 29 0.5 1.00 1 0.5 1.00 0.5 7 charge 30 0.5 1.00 3 0.5 1.00 1.5 7 charge USER_GRAPH 1 +-chart_title "Viscosities" -headings NaKCl KBr-NaCl (NH4-Na)2SO4 (NH4)2SO4-KCl (NH4)2SO4-NaCl-KBr -axis_titles "viscosity / (mPa·s)" calculated -axis_scale x_axis 0.8 2.2 @@ -58,12 +59,13 @@ USER_GRAPH 1 32 if cell_no >= 13 and cell_no < 19 then plot_xy vs(cell_no ), viscos , line_width = 0, color = Blue else plot_xy vs(0), vs(0) 33 if cell_no >= 19 and cell_no < 25 then plot_xy vs(cell_no ), viscos , line_width = 0, color = Orange else plot_xy vs(0), vs(0) 34 if cell_no >= 25 and cell_no < 31 then plot_xy vs(cell_no ), viscos , line_width = 0, color = Aqua else plot_xy vs(0), vs(0) -36 print cell_no , 'SI_Arcanite ', SI("Arcanite") +# 36 print cell_no , 'SI_Arcanite ', SI("Arcanite") 40 if cell_no > 2 then end 50 if cell_no = 1 then xy = 0.89 else xy = 2.02 60 plot_xy xy, xy, symbol = None, color = Black -end USER_GRAPH 2 +-chart_title "Densities" -headings NaKCl KBr-NaCl (NH4-Na)2SO4 (NH4)2SO4-KCl (NH4)2SO4-NaCl-KBr -axis_titles "density / (kg/L)" calculated -axis_scale x_axis 1.0 1.25 diff --git a/mytest/Na_MgCl b/mytest/Na_MgCl new file mode 100644 index 000000000..61adc1bb9 --- /dev/null +++ b/mytest/Na_MgCl @@ -0,0 +1,208 @@ +database ../database/phreeqc.dat +SELECTED_OUTPUT 101 + -file Na_MgCl_101.sel +USER_PUNCH 101 + -headings Mu SC + -start +10 PUNCH STR_F$(MU, 20, 12) +20 PUNCH STR_F$(SC, 20, 10) + -end +#PRINT; -reset false +SOLUTION_SPREAD +# Chambers et al., 1956, JPC, recalc'd from mol/L ==> mol/kgw +-units mol/kgw +# Chambers, Robinson & Stokes, Shedlovsky +Number Na Cl pH # S.cm2/eq, abs/int Ohm corrected +1 5.0149E-04 5.0149E-04 7 charge # 124.45 +2 1.0030E-03 1.0030E-03 7 charge # 123.68 +3 5.0152E-03 5.0152E-03 7 charge # 120.58 +4 1.0031E-02 1.0031E-02 7 charge # 118.47 +5 2.0066E-02 2.0066E-02 7 charge # 115.70 +6 5.0191E-02 5.0191E-02 7 charge # 111.01 +7 1.0047E-01 1.0047E-01 7 charge # 106.69 +8 1.2564E-01 1.2564E-01 7 charge # 105.16 +9 1.5084E-01 1.5084E-01 7 charge # 103.87 +10 1.7606E-01 1.7606E-01 7 charge # 102.69 +11 2.0131E-01 2.0131E-01 7 charge # 101.66 +12 2.5184E-01 2.5184E-01 7 charge # 99.84 +13 3.0249E-01 3.0249E-01 7 charge # 98.32 +14 4.0407E-01 4.0407E-01 7 charge # 95.72 +15 5.0603E-01 5.0603E-01 7 charge # 93.57 +16 6.0844E-01 6.0844E-01 7 charge # 91.68 +17 7.1117E-01 7.1117E-01 7 charge # 90.00 +18 8.1438E-01 8.1438E-01 7 charge # 88.47 +19 9.1799E-01 9.1799E-01 7 charge # 87.05 +20 1.0220E+00 1.0220E+00 7 charge # 85.72 +21 1.2314E+00 1.2314E+00 7 charge # 83.22 +22 1.4426E+00 1.4426E+00 7 charge # 80.91 +23 1.6556E+00 1.6556E+00 7 charge # 78.73 +24 1.8705E+00 1.8705E+00 7 charge # 76.66 +25 2.0872E+00 2.0872E+00 7 charge # 74.67 +26 2.6383E+00 2.6383E+00 7 charge # 69.99 +27 3.2025E+00 3.2025E+00 7 charge # 65.54 +28 3.7807E+00 3.7807E+00 7 charge # 61.30 +29 4.3738E+00 4.3738E+00 7 charge # 57.20 +30 4.9828E+00 4.9828E+00 7 charge # 53.25 +31 5.6092E+00 5.6092E+00 7 charge # 49.44 +32 6.0587E+00 6.0587E+00 7 charge # 46.84 +USER_GRAPH +-axis_scale x_axis au au au au log +-headings NaCl +-initial_solutions true +-axis_titles '((NaCl + MgCl2) / (mol/L))^0.5' 'Equivalent Conductance / (S.cm^2/eq)' +10 DATA 124.45, 123.68, 120.58, 118.47, 115.70, 111.01, 106.69, 105.16, 103.87, 102.69, 101.66, 99.84, 98.32, 95.72, 93.57, 91.68, 90.00, 88.47, 87.05, 85.72, 83.22, 80.91, 78.73, 76.66, 74.67, 69.99, 65.54, 61.30, 57.20, 53.25, 49.44, 46.84, 0.3918, 0.3902, 0.3876, 0.3854, 0.3821, 0.379, 0.372, 0.369, 0.366, 0.364, 0.363, 0.362, 0.360, 0.359, 0.358, 0.357, 0.356, 0.354, 0.353, 0.353, 0.353, 0.352, 0.352 +20 dim HB(50) : for i = 1 to cell_no : READ HB(i) : next i +30 plot_xy tot("Cl")^0.5, HB(cell_no) , line_width = 0 +35 plot_xy tot("Cl")^0.5, SC / tot("Cl") / 1e3 * soln_vol, symbol = None, color = Red + +40 dev = (1 - SC / 1e3 / (tot("Cl")) * soln_vol / HB(cell_no)) +45 if cell_no = 1 then put(0, 1) : put(0, 2) : put(0, 3) : put(0, 4) +50 put(abs(dev) + get(1), 1) : put(1 + get(2), 2) +60 if cell_no = 26 then print 'AARD for SC of NaCl ', str_f$((get(1) / (get(2) )) * 1e2, 0, 2) , '% for', get(2), 'samples' +END + +SOLUTION_SPREAD +# Bianchi et al. 89 + -temp 25 + -units mol/L + -density 1 calculate +number Na Mg Cl pH +1 0.375 0.125 0.625 7 charge +2 0.75 0.25 1.25 7 charge +3 1.5 0.5 2.5 7 charge +4 2.25 0.75 3.75 7 charge +5 2.8455 0.9485 4.7425 7 charge +# 6 0.25 0.25 0.75 7 charge +# 7 0.5 0.5 1.5 7 charge +# 8 1 1 3 7 charge +# 9 1.5 1.5 4.5 7 charge +# 10 1.86 1.86 5.58 7 charge +# 11 0.125 0.375 0.875 7 charge +# 12 0.25 0.75 1.75 7 charge +# 13 0.5 1.5 3.5 7 charge +# 14 0.75 2.25 5.25 7 charge +# 15 0.9 2.7 6.3 7 charge + +USER_GRAPH 1 +-initial_solutions true + -headings NaCl:MgCl2 +360 plot_xy ((tot("Na") + 2 * tot("Mg")) / soln_vol)^0.5, HB(cell_no), line_width = 0, symbol = XCross, color = Green +364 plot_xy ((tot("Na") + 2 * tot("Mg")) / soln_vol)^0.5, SC / 1e3 / (tot("Cl") / soln_vol) , color = Green, symbol_size = 0 +368 end + +10 DATA 85.69, 76.26, 62.72, 51.63, 43.785, 79.79, 69.00, 53.45, 40.990, 33.300, 75.07, 63.07, 45.85, 32.550, 25.890 +20 restore 10 : dim HB(50) : for i = 1 to cell_no : READ HB(i) : next i +30 dev = (1 - SC / 1e3 / (tot("Cl") / soln_vol) / HB(cell_no)) +40 if cell_no = 1 then put(0, 1) : put(0, 2) : put(0, 3) : put(0, 4) +50 put(abs(dev) + get(1), 1) : put(1 + get(2), 2) +# 60 if cell_no = 15 then print 'AARD for SC of NaCl:MgCl2 ', str_f$((get(1) / (get(2) )) * 1e2, 0, 2) , '% for', get(2), 'samples' +END + +SOLUTION_SPREAD +# Bianchi et al. 89 + -temp 25 + -units mol/L + -density 1 calculate +number Na Mg Cl pH +6 0.25 0.25 0.75 7 charge +7 0.5 0.5 1.5 7 charge +8 1 1 3 7 charge +9 1.5 1.5 4.5 7 charge +10 1.86 1.86 5.58 7 charge + +USER_GRAPH 1 +-initial_solutions true + # -headings NaCl:MgCl2 +360 plot_xy ((tot("Na") + 2 * tot("Mg")) / soln_vol)^0.5, HB(cell_no), line_width = 0, symbol = XCross, color = Green +364 plot_xy ((tot("Na") + 2 * tot("Mg")) / soln_vol)^0.5, SC / 1e3 / (tot("Cl") / soln_vol) , color = Green, symbol_size = 0 +368 end + +10 DATA 85.69, 76.26, 62.72, 51.63, 43.785, 79.79, 69.00, 53.45, 40.990, 33.300, 75.07, 63.07, 45.85, 32.550, 25.890 +20 restore 10 : dim HB(50) : for i = 1 to cell_no : READ HB(i) : next i +30 dev = (1 - SC / 1e3 / (tot("Cl") / soln_vol) / HB(cell_no)) +# 40 if cell_no = 1 then put(0, 1) : put(0, 2) : put(0, 3) : put(0, 4) +50 put(abs(dev) + get(1), 1) : put(1 + get(2), 2) +# 60 if cell_no = 15 then print 'AARD for SC of NaCl:MgCl2 ', str_f$((get(1) / (get(2) )) * 1e2, 0, 2) , '% for', get(2), 'samples' +END + +SOLUTION_SPREAD +# Bianchi et al. 89 + -temp 25 + -units mol/L + -density 1 calculate +number Na Mg Cl pH +11 0.125 0.375 0.875 7 charge +12 0.25 0.75 1.75 7 charge +13 0.5 1.5 3.5 7 charge +14 0.75 2.25 5.25 7 charge +15 0.9 2.7 6.3 7 charge + +USER_GRAPH 1 +-initial_solutions true + # -headings NaCl:MgCl2 +360 plot_xy ((tot("Na") + 2 * tot("Mg")) / soln_vol)^0.5, HB(cell_no), line_width = 0, symbol = XCross, color = Green +364 plot_xy ((tot("Na") + 2 * tot("Mg")) / soln_vol)^0.5, SC / 1e3 / (tot("Cl") / soln_vol) , color = Green, symbol_size = 0 +368 end + +10 DATA 85.69, 76.26, 62.72, 51.63, 43.785, 79.79, 69.00, 53.45, 40.990, 33.300, 75.07, 63.07, 45.85, 32.550, 25.890 +20 restore 10 : dim HB(50) : for i = 1 to cell_no : READ HB(i) : next i +30 dev = (1 - SC / 1e3 / (tot("Cl") / soln_vol) / HB(cell_no)) +# 40 if cell_no = 1 then put(0, 1) : put(0, 2) : put(0, 3) : put(0, 4) +50 put(abs(dev) + get(1), 1) : put(1 + get(2), 2) +60 if cell_no = 15 then print 'AARD for SC of NaCl:MgCl2 ', str_f$((get(1) / (get(2) )) * 1e2, 0, 2) , '% for', get(2), 'samples' +END + +SOLUTION_SPREAD +-units mol/kgw # recalc from mol/L in 10* Shedlovsky, Phang & Stokes (Bianchi 88 significantly higher) +# -density 1 calculate +Number Mg Cl pH# S.cm2/molMgCl2 +1 7.5473e-05 1.5095e-04 7 charge# 254.602 +2 1.7025e-04 3.4051e-04 7 charge# 252.546 +3 2.8003e-04 5.6006e-04 7 charge# 250.796 +4 5.3539e-04 1.0708e-03 7 charge# 247.856 +5 1.0205e-03 2.0410e-03 7 charge# 243.944 +6 1.4230e-03 2.8461e-03 7 charge# 241.298 +7 2.0951e-03 4.1902e-03 7 charge# 238.27 +8 2.6244e-03 5.2487e-03 7 charge# 235.984 +9 3.1646e-03 6.3291e-03 7 charge# 234.276 +10 4.2062e-03 8.4124e-03 7 charge# 231.176 +11 0.005015 0.010030 7 charge# 229.25 +12 0.010563 0.021126 7 charge# 219.5 +13 0.023643 0.047286 7 charge# 207.26 +14 0.023961 0.047922 7 charge# 207.09 +15 0.025384 0.050768 7 charge# 206.17 +16 0.04431 0.08862 7 charge# 196.61 +17 0.06917 0.13834 7 charge# 188.45 +18 0.07717 0.15434 7 charge# 186.46 +19 0.09069 0.18138 7 charge# 183.41 +20 0.09268 0.18536 7 charge# 182.9 +21 0.12599 0.25198 7 charge# 176.85 +22 0.18253 0.36506 7 charge# 168.95 +23 0.18335 0.3667 7 charge# 168.82 +24 0.22271 0.44542 7 charge# 164.42 +25 0.23418 0.46836 7 charge# 163.25 +26 0.3176 0.6352 7 charge# 155.63 +27 0.3943 0.7886 7 charge# 149.78 +28 0.3982 0.7964 7 charge# 149.52 +29 0.6556 1.3112 7 charge# 133.77 +30 0.9895 1.979 7 charge# 117.79 +31 1.5982 3.1964 7 charge# 94.74 +32 2.2912 4.5824 7 charge# 73.95 +33 2.96 5.92 7 charge# 57.67 +34 3.608 7.216 7 charge# 44.68 +35 4.216 8.432 7 charge# 34.59 +36 4.746 9.492 7 charge# 27.25 +37 5.243 10.486 7 charge# 21.42 +USER_GRAPH +-headings MgCl2 +# S.cm2/mol(MgCl2) +10 DATA 254.602, 252.546, 250.796, 247.856, 243.944, 241.298, 238.27, 235.984, 234.276, 231.176, 229.25, 219.5, 207.26, 207.09, 206.17, 196.61, 188.45, 186.46, 183.41, 182.9, 176.85, 168.95, 168.82, 164.42, 163.25, 155.63, 149.78, 149.52, 133.77, 117.79, 94.74, 73.95, 57.67, 44.68, 34.59, 27.25, 21.42, +20 dim HB(50) : for i = 1 to cell_no : READ HB(i) : next i +30 plot_xy tot("Cl")^0.5, HB(cell_no) / 2 , line_width = 0, color = Blue, symbol = Circle +35 plot_xy tot("Cl")^0.5, SC / (tot("Cl") * tot("water") / soln_vol ) / 1e3, symbol = None, color = Blue + +40 dev = (1 - SC / 1e3 / (tot("Cl")) / (HB(cell_no) / 2)) +45 if cell_no = 1 then put(0, 1) : put(0, 2) : put(0, 3) : put(0, 4) +50 put(abs(dev) + get(1), 1) : put(1 + get(2), 2) +60 if cell_no = 27 then print 'AARD for SC of MgCl2 ', str_f$((get(1) / (get(2) )) * 1e2, 0, 2) , '% for', get(2), 'samples' +END diff --git a/mytest/Na_MgCl.out b/mytest/Na_MgCl.out new file mode 100644 index 000000000..f5d028d4b --- /dev/null +++ b/mytest/Na_MgCl.out @@ -0,0 +1,5231 @@ + Input file: Na_MgCl + Output file: Na_MgCl.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + database ../database/phreeqc.dat + SELECTED_OUTPUT 101 + file Na_MgCl_101.sel + USER_PUNCH 101 + headings Mu SC + start + 10 PUNCH STR_F$(MU, 20, 12) + 20 PUNCH STR_F$(SC, 20, 10) + end + SOLUTION_SPREAD + units mol/kgw + Number Na Cl pH # S.cm2/eq, abs/int Ohm corrected + 1 5.0149E-04 5.0149E-04 7 charge # 124.45 + 2 1.0030E-03 1.0030E-03 7 charge # 123.68 + 3 5.0152E-03 5.0152E-03 7 charge # 120.58 + 4 1.0031E-02 1.0031E-02 7 charge # 118.47 + 5 2.0066E-02 2.0066E-02 7 charge # 115.70 + 6 5.0191E-02 5.0191E-02 7 charge # 111.01 + 7 1.0047E-01 1.0047E-01 7 charge # 106.69 + 8 1.2564E-01 1.2564E-01 7 charge # 105.16 + 9 1.5084E-01 1.5084E-01 7 charge # 103.87 + 10 1.7606E-01 1.7606E-01 7 charge # 102.69 + 11 2.0131E-01 2.0131E-01 7 charge # 101.66 + 12 2.5184E-01 2.5184E-01 7 charge # 99.84 + 13 3.0249E-01 3.0249E-01 7 charge # 98.32 + 14 4.0407E-01 4.0407E-01 7 charge # 95.72 + 15 5.0603E-01 5.0603E-01 7 charge # 93.57 + 16 6.0844E-01 6.0844E-01 7 charge # 91.68 + 17 7.1117E-01 7.1117E-01 7 charge # 90.00 + 18 8.1438E-01 8.1438E-01 7 charge # 88.47 + 19 9.1799E-01 9.1799E-01 7 charge # 87.05 + 20 1.0220E+00 1.0220E+00 7 charge # 85.72 + 21 1.2314E+00 1.2314E+00 7 charge # 83.22 + 22 1.4426E+00 1.4426E+00 7 charge # 80.91 + 23 1.6556E+00 1.6556E+00 7 charge # 78.73 + 24 1.8705E+00 1.8705E+00 7 charge # 76.66 + 25 2.0872E+00 2.0872E+00 7 charge # 74.67 + 26 2.6383E+00 2.6383E+00 7 charge # 69.99 + 27 3.2025E+00 3.2025E+00 7 charge # 65.54 + 28 3.7807E+00 3.7807E+00 7 charge # 61.30 + 29 4.3738E+00 4.3738E+00 7 charge # 57.20 + 30 4.9828E+00 4.9828E+00 7 charge # 53.25 + 31 5.6092E+00 5.6092E+00 7 charge # 49.44 + 32 6.0587E+00 6.0587E+00 7 charge # 46.84 + USER_GRAPH + -headings NaCl + -initial_solutions true + -axis_titles '((NaCl + MgCl2) / (mol/L))^0.5' 'Equivalent Conductance / (S.cm^2/eq)' + 10 DATA 124.45, 123.68, 120.58, 118.47, 115.70, 111.01, 106.69, 105.16, 103.87, 102.69, 101.66, 99.84, 98.32, 95.72, 93.57, 91.68, 90.00, 88.47, 87.05, 85.72, 83.22, 80.91, 78.73, 76.66, 74.67, 69.99, 65.54, 61.30, 57.20, 53.25, 49.44, 46.84, 0.3918, 0.3902, 0.3876, 0.3854, 0.3821, 0.379, 0.372, 0.369, 0.366, 0.364, 0.363, 0.362, 0.360, 0.359, 0.358, 0.357, 0.356, 0.354, 0.353, 0.353, 0.353, 0.352, 0.352 + 20 dim HB(50) : for i = 1 to cell_no : READ HB(i) : next i + 30 plot_xy tot("Cl")^0.5, HB(cell_no) , line_width = 0 + 35 plot_xy tot("Cl")^0.5, SC / tot("Cl") / 1e3 * soln_vol, symbol = None, color = Red + 40 dev = (1 - SC / 1e3 / (tot("Cl")) * soln_vol / HB(cell_no)) + 45 if cell_no = 1 then put(0, 1) : put(0, 2) : put(0, 3) : put(0, 4) + 50 put(dev^2 + get(1), 1) : put(1 + get(2), 2) + 60 if cell_no = 26 then print 's.d. for SC of NaCl ', (get(1) / (get(2) - 1))^0.5 * 1e2 , '% for', get(2), 'samples' + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.015e-04 5.015e-04 + Na 5.015e-04 5.015e-04 + +----------------------------Description of solution---------------------------- + + pH = 6.997 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 62 + Density (g/cm³) = 0.99706 + Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89018 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 5.016e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.607e-20 + Temperature (°C) = 25.00 + Electrical balance (eq) = -7.475e-19 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.032e-07 1.006e-07 -6.986 -6.998 -0.011 -4.12 + H+ 1.032e-07 1.006e-07 -6.986 -6.997 -0.011 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 5.015e-04 + Cl- 5.015e-04 4.888e-04 -3.300 -3.311 -0.011 18.07 + HCl 1.694e-11 1.695e-11 -10.771 -10.771 0.000 (0) +H(0) 1.434e-25 + H2 7.170e-26 7.171e-26 -25.144 -25.144 0.000 28.61 +Na 5.015e-04 + Na+ 5.015e-04 4.889e-04 -3.300 -3.311 -0.011 -1.49 + NaOH 4.916e-21 4.917e-21 -20.308 -20.308 0.000 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.091 -42.091 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.04 -25.14 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -8.19 -6.62 1.57 NaCl + O2(g) -39.20 -42.09 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.003e-03 1.003e-03 + Na 1.003e-03 1.003e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.997 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 123 + Density (g/cm³) = 0.99708 + Volume (L) = 1.00298 + Viscosity (mPa s) = 0.89026 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.003e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.876e-19 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.124e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 (6 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.042e-07 1.005e-07 -6.982 -6.998 -0.016 -4.11 + H+ 1.042e-07 1.007e-07 -6.982 -6.997 -0.015 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 1.003e-03 + Cl- 1.003e-03 9.677e-04 -2.999 -3.014 -0.016 18.07 + HCl 3.353e-11 3.356e-11 -10.475 -10.474 0.000 (0) +H(0) 1.435e-25 + H2 7.175e-26 7.176e-26 -25.144 -25.144 0.000 28.61 +Na 1.003e-03 + Na+ 1.003e-03 9.680e-04 -2.999 -3.014 -0.015 -1.48 + NaOH 9.729e-21 9.731e-21 -20.012 -20.012 0.000 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.092 -42.092 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.04 -25.14 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.60 -6.03 1.57 NaCl + O2(g) -39.20 -42.09 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 3. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.015e-03 5.015e-03 + Na 5.015e-03 5.015e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.996 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 601 + Density (g/cm³) = 0.99725 + Volume (L) = 1.00305 + Viscosity (mPa s) = 0.89074 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 5.015e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.217e-19 + Temperature (°C) = 25.00 + Electrical balance (eq) = -8.594e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 (9 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.083e-07 1.003e-07 -6.965 -6.999 -0.033 -4.07 + H+ 1.081e-07 1.009e-07 -6.966 -6.996 -0.030 0.00 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 +Cl 5.015e-03 + Cl- 5.015e-03 4.646e-03 -2.300 -2.333 -0.033 18.11 + HCl 1.607e-10 1.615e-10 -9.794 -9.792 0.002 (0) +H(0) 1.441e-25 + H2 7.204e-26 7.212e-26 -25.142 -25.142 0.001 28.61 +Na 5.015e-03 + Na+ 5.015e-03 4.653e-03 -2.300 -2.332 -0.033 -1.42 + NaOH 4.660e-20 4.665e-20 -19.332 -19.331 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.097 -42.096 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.04 -25.14 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -6.24 -4.67 1.57 NaCl + O2(g) -39.20 -42.10 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 4. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.003e-02 1.003e-02 + Na 1.003e-02 1.003e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.995 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 1181 + Density (g/cm³) = 0.99746 + Volume (L) = 1.00313 + Viscosity (mPa s) = 0.89124 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.003e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.851e-19 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.658e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 (12 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.111e-07 9.999e-08 -6.954 -7.000 -0.046 -4.03 + H+ 1.108e-07 1.012e-07 -6.955 -6.995 -0.039 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 +Cl 1.003e-02 + Cl- 1.003e-02 9.034e-03 -1.999 -2.044 -0.045 18.14 + HCl 3.118e-10 3.149e-10 -9.506 -9.502 0.004 (0) +H(0) 1.446e-25 + H2 7.232e-26 7.249e-26 -25.141 -25.140 0.001 28.61 +Na 1.003e-02 + Na+ 1.003e-02 9.060e-03 -1.999 -2.043 -0.044 -1.38 + NaOH 9.038e-20 9.059e-20 -19.044 -19.043 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.102 -42.101 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.04 -25.14 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.66 -4.09 1.57 NaCl + O2(g) -39.21 -42.10 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 5. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.007e-02 2.007e-02 + Na 2.007e-02 2.007e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.993 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 2309 + Density (g/cm³) = 0.99788 + Volume (L) = 1.00330 + Viscosity (mPa s) = 0.89214 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.007e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -4.930e-19 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.014e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (16 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.149e-07 9.954e-08 -6.940 -7.002 -0.062 -3.98 + H+ 1.143e-07 1.016e-07 -6.942 -6.993 -0.051 0.00 + H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.07 +Cl 2.007e-02 + Cl- 2.007e-02 1.742e-02 -1.698 -1.759 -0.061 18.18 + HCl 5.978e-10 6.097e-10 -9.223 -9.215 0.009 (0) +H(0) 1.455e-25 + H2 7.276e-26 7.310e-26 -25.138 -25.136 0.002 28.61 +Na 2.007e-02 + Na+ 2.007e-02 1.751e-02 -1.698 -1.757 -0.059 -1.32 + NaOH 1.735e-19 1.743e-19 -18.761 -18.759 0.002 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.110 -42.108 0.002 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.04 -25.14 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.09 -3.52 1.57 NaCl + O2(g) -39.22 -42.11 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 6. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.019e-02 5.019e-02 + Na 5.019e-02 5.019e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 5543 + Density (g/cm³) = 0.99912 + Volume (L) = 1.00382 + Viscosity (mPa s) = 0.89463 + Activity of water = 0.998 + Ionic strength (mol/kgw) = 5.019e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.128e-18 + Temperature (°C) = 25.00 + Electrical balance (eq) = -6.057e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (20 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.215e-07 9.855e-08 -6.915 -7.006 -0.091 -3.87 + H+ 1.201e-07 1.025e-07 -6.920 -6.989 -0.069 0.00 + H2O 5.551e+01 9.983e-01 1.744 -0.001 0.000 18.07 +Cl 5.019e-02 + Cl- 5.019e-02 4.086e-02 -1.299 -1.389 -0.089 18.25 + HCl 1.374e-09 1.443e-09 -8.862 -8.841 0.021 (0) +H(0) 1.471e-25 + H2 7.357e-26 7.442e-26 -25.133 -25.128 0.005 28.61 +Na 5.019e-02 + Na+ 5.019e-02 4.139e-02 -1.299 -1.383 -0.084 -1.21 + NaOH 4.032e-19 4.079e-19 -18.394 -18.389 0.005 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.130 -42.125 0.005 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.03 -25.13 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -4.34 -2.77 1.57 NaCl + O2(g) -39.23 -42.12 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 7. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.005e-01 1.005e-01 + Na 1.005e-01 1.005e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.985 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 10651 + Density (g/cm³) = 1.00117 + Volume (L) = 1.00470 + Viscosity (mPa s) = 0.89858 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.005e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.045e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -4.850e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (24 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.280e-07 9.742e-08 -6.893 -7.011 -0.118 -3.73 + H+ 1.255e-07 1.035e-07 -6.901 -6.985 -0.083 0.00 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +Cl 1.005e-01 + Cl- 1.005e-01 7.699e-02 -0.998 -1.114 -0.116 18.34 + HCl 2.489e-09 2.746e-09 -8.604 -8.561 0.043 (0) +H(0) 1.483e-25 + H2 7.417e-26 7.590e-26 -25.130 -25.120 0.010 28.61 +Na 1.005e-01 + Na+ 1.005e-01 7.885e-02 -0.998 -1.103 -0.105 -1.09 + NaOH 7.506e-19 7.681e-19 -18.125 -18.115 0.010 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.154 -42.143 0.010 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.02 -25.12 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -3.79 -2.22 1.57 NaCl + O2(g) -39.25 -42.14 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 8. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.256e-01 1.256e-01 + Na 1.256e-01 1.256e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.983 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 13118 + Density (g/cm³) = 1.00219 + Volume (L) = 1.00514 + Viscosity (mPa s) = 0.90052 + Activity of water = 0.996 + Ionic strength (mol/kgw) = 1.256e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.020e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.750e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (28 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.303e-07 9.697e-08 -6.885 -7.013 -0.128 -3.67 + H+ 1.274e-07 1.039e-07 -6.895 -6.983 -0.088 0.00 + H2O 5.551e+01 9.957e-01 1.744 -0.002 0.000 18.07 +Cl 1.256e-01 + Cl- 1.256e-01 9.423e-02 -0.901 -1.026 -0.125 18.37 + HCl 2.983e-09 3.374e-09 -8.525 -8.472 0.053 (0) +H(0) 1.486e-25 + H2 7.429e-26 7.647e-26 -25.129 -25.117 0.013 28.61 +Na 1.256e-01 + Na+ 1.256e-01 9.702e-02 -0.901 -1.013 -0.112 -1.04 + NaOH 9.140e-19 9.408e-19 -18.039 -18.026 0.013 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.163 -42.151 0.013 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.02 -25.12 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -3.61 -2.04 1.57 NaCl + O2(g) -39.26 -42.15 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 9. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.508e-01 1.508e-01 + Na 1.508e-01 1.508e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.982 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 15542 + Density (g/cm³) = 1.00321 + Volume (L) = 1.00559 + Viscosity (mPa s) = 0.90246 + Activity of water = 0.995 + Ionic strength (mol/kgw) = 1.508e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.273e-18 + Temperature (°C) = 25.00 + Electrical balance (eq) = -4.729e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (32 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.324e-07 9.657e-08 -6.878 -7.015 -0.137 -3.61 + H+ 1.289e-07 1.043e-07 -6.890 -6.982 -0.092 0.00 + H2O 5.551e+01 9.949e-01 1.744 -0.002 0.000 18.07 +Cl 1.508e-01 + Cl- 1.508e-01 1.111e-01 -0.821 -0.954 -0.133 18.40 + HCl 3.442e-09 3.990e-09 -8.463 -8.399 0.064 (0) +H(0) 1.487e-25 + H2 7.434e-26 7.697e-26 -25.129 -25.114 0.015 28.61 +Na 1.508e-01 + Na+ 1.508e-01 1.150e-01 -0.821 -0.939 -0.118 -1.00 + NaOH 1.072e-18 1.110e-18 -17.970 -17.955 0.015 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.172 -42.157 0.015 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.01 -25.11 -3.10 H2 + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.46 -1.89 1.57 NaCl + O2(g) -39.26 -42.16 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 10. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.761e-01 1.761e-01 + Na 1.761e-01 1.761e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.981 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 17928 + Density (g/cm³) = 1.00422 + Volume (L) = 1.00604 + Viscosity (mPa s) = 0.90441 + Activity of water = 0.994 + Ionic strength (mol/kgw) = 1.761e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.524e-18 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.051e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (36 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.342e-07 9.622e-08 -6.872 -7.017 -0.144 -3.55 + H+ 1.303e-07 1.046e-07 -6.885 -6.981 -0.096 0.00 + H2O 5.551e+01 9.940e-01 1.744 -0.003 0.000 18.07 +Cl 1.761e-01 + Cl- 1.761e-01 1.276e-01 -0.754 -0.894 -0.140 18.43 + HCl 3.869e-09 4.598e-09 -8.412 -8.337 0.075 (0) +H(0) 1.487e-25 + H2 7.433e-26 7.741e-26 -25.129 -25.111 0.018 28.61 +Na 1.761e-01 + Na+ 1.761e-01 1.328e-01 -0.754 -0.877 -0.123 -0.96 + NaOH 1.227e-18 1.278e-18 -17.911 -17.894 0.018 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.180 -42.163 0.018 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.01 -25.11 -3.10 H2 + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.34 -1.77 1.57 NaCl + O2(g) -39.27 -42.16 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 11. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.013e-01 2.013e-01 + Na 2.013e-01 2.013e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.980 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 20281 + Density (g/cm³) = 1.00524 + Volume (L) = 1.00649 + Viscosity (mPa s) = 0.90635 + Activity of water = 0.993 + Ionic strength (mol/kgw) = 2.013e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.183e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.034e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (40 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.357e-07 9.589e-08 -6.867 -7.018 -0.151 -3.50 + H+ 1.315e-07 1.048e-07 -6.881 -6.980 -0.098 0.00 + H2O 5.551e+01 9.932e-01 1.744 -0.003 0.000 18.07 +Cl 2.013e-01 + Cl- 2.013e-01 1.439e-01 -0.696 -0.842 -0.146 18.46 + HCl 4.268e-09 5.198e-09 -8.370 -8.284 0.086 (0) +H(0) 1.486e-25 + H2 7.428e-26 7.780e-26 -25.129 -25.109 0.020 28.61 +Na 2.013e-01 + Na+ 2.013e-01 1.505e-01 -0.696 -0.823 -0.126 -0.93 + NaOH 1.378e-18 1.443e-18 -17.861 -17.841 0.020 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.188 -42.168 0.020 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.01 -25.11 -3.10 H2 + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.23 -1.66 1.57 NaCl + O2(g) -39.28 -42.17 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 12. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.518e-01 2.518e-01 + Na 2.518e-01 2.518e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.978 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 24895 + Density (g/cm³) = 1.00726 + Volume (L) = 1.00741 + Viscosity (mPa s) = 0.91026 + Activity of water = 0.991 + Ionic strength (mol/kgw) = 2.518e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.249e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -5.723e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (44 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.385e-07 9.530e-08 -6.859 -7.021 -0.162 -3.39 + H+ 1.335e-07 1.053e-07 -6.875 -6.978 -0.103 0.00 + H2O 5.551e+01 9.914e-01 1.744 -0.004 0.000 18.07 +Cl 2.518e-01 + Cl- 2.518e-01 1.759e-01 -0.599 -0.755 -0.156 18.51 + HCl 4.985e-09 6.381e-09 -8.302 -8.195 0.107 (0) +H(0) 1.481e-25 + H2 7.407e-26 7.849e-26 -25.130 -25.105 0.025 28.61 +Na 2.518e-01 + Na+ 2.518e-01 1.857e-01 -0.599 -0.731 -0.132 -0.87 + NaOH 1.670e-18 1.769e-18 -17.777 -17.752 0.025 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.202 -42.177 0.025 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.00 -25.11 -3.10 H2 + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.06 -1.49 1.57 NaCl + O2(g) -39.28 -42.18 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 13. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.025e-01 3.025e-01 + Na 3.025e-01 3.025e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.976 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 29409 + Density (g/cm³) = 1.00927 + Volume (L) = 1.00833 + Viscosity (mPa s) = 0.91420 + Activity of water = 0.990 + Ionic strength (mol/kgw) = 3.025e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.808e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.248e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (48 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.408e-07 9.478e-08 -6.851 -7.023 -0.172 -3.29 + H+ 1.352e-07 1.057e-07 -6.869 -6.976 -0.107 0.00 + H2O 5.551e+01 9.897e-01 1.744 -0.004 0.000 18.07 +Cl 3.025e-01 + Cl- 3.025e-01 2.072e-01 -0.519 -0.684 -0.164 18.55 + HCl 5.610e-09 7.545e-09 -8.251 -8.122 0.129 (0) +H(0) 1.475e-25 + H2 7.377e-26 7.909e-26 -25.132 -25.102 0.030 28.61 +Na 3.025e-01 + Na+ 3.025e-01 2.208e-01 -0.519 -0.656 -0.137 -0.81 + NaOH 1.952e-18 2.093e-18 -17.710 -17.679 0.030 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.215 -42.185 0.030 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.00 -25.10 -3.10 H2 + H2O(g) -1.51 -0.00 1.50 H2O + Halite -2.91 -1.34 1.57 NaCl + O2(g) -39.29 -42.19 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 14. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.041e-01 4.041e-01 + Na 4.041e-01 4.041e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.973 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 38181 + Density (g/cm³) = 1.01327 + Volume (L) = 1.01020 + Viscosity (mPa s) = 0.92222 + Activity of water = 0.986 + Ionic strength (mol/kgw) = 4.041e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.565e-18 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.348e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (52 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.445e-07 9.385e-08 -6.840 -7.028 -0.187 -3.10 + H+ 1.378e-07 1.064e-07 -6.861 -6.973 -0.113 0.00 + H2O 5.551e+01 9.863e-01 1.744 -0.006 0.000 18.07 +Cl 4.041e-01 + Cl- 4.041e-01 2.685e-01 -0.394 -0.571 -0.178 18.63 + HCl 6.621e-09 9.837e-09 -8.179 -8.007 0.172 (0) +H(0) 1.459e-25 + H2 7.297e-26 8.009e-26 -25.137 -25.096 0.040 28.61 +Na 4.041e-01 + Na+ 4.041e-01 2.914e-01 -0.394 -0.535 -0.142 -0.71 + NaOH 2.492e-18 2.735e-18 -17.603 -17.563 0.040 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.240 -42.199 0.040 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.00 -25.10 -3.10 H2 + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.68 -1.11 1.57 NaCl + O2(g) -39.31 -42.20 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 15. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.060e-01 5.060e-01 + Na 5.060e-01 5.060e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.971 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 46658 + Density (g/cm³) = 1.01726 + Volume (L) = 1.01211 + Viscosity (mPa s) = 0.93045 + Activity of water = 0.983 + Ionic strength (mol/kgw) = 5.060e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -6.379e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.175e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (56 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.473e-07 9.304e-08 -6.832 -7.031 -0.200 -2.92 + H+ 1.399e-07 1.069e-07 -6.854 -6.971 -0.117 0.00 + H2O 5.551e+01 9.828e-01 1.744 -0.008 0.000 18.07 +Cl 5.060e-01 + Cl- 5.060e-01 3.285e-01 -0.296 -0.484 -0.188 18.69 + HCl 7.368e-09 1.210e-08 -8.133 -7.917 0.215 (0) +H(0) 1.441e-25 + H2 7.203e-26 8.093e-26 -25.143 -25.092 0.051 28.61 +Na 5.060e-01 + Na+ 5.060e-01 3.630e-01 -0.296 -0.440 -0.144 -0.63 + NaOH 3.006e-18 3.378e-18 -17.522 -17.471 0.051 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.262 -42.211 0.051 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.99 -25.09 -3.10 H2 + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.49 -0.92 1.57 NaCl + O2(g) -39.32 -42.21 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 16. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 6.084e-01 6.084e-01 + Na 6.084e-01 6.084e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.969 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 54884 + Density (g/cm³) = 1.02122 + Volume (L) = 1.01404 + Viscosity (mPa s) = 0.93890 + Activity of water = 0.979 + Ionic strength (mol/kgw) = 6.084e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -3.657e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = 7.591e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (60 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.496e-07 9.229e-08 -6.825 -7.035 -0.210 -2.74 + H+ 1.417e-07 1.074e-07 -6.849 -6.969 -0.120 0.00 + H2O 5.551e+01 9.793e-01 1.744 -0.009 0.000 18.07 +Cl 6.084e-01 + Cl- 6.084e-01 3.877e-01 -0.216 -0.412 -0.196 18.75 + HCl 7.901e-09 1.434e-08 -8.102 -7.843 0.259 (0) +H(0) 1.420e-25 + H2 7.098e-26 8.166e-26 -25.149 -25.088 0.061 28.61 +Na 6.084e-01 + Na+ 6.084e-01 4.361e-01 -0.216 -0.360 -0.145 -0.55 + NaOH 3.499e-18 4.025e-18 -17.456 -17.395 0.061 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.283 -42.222 0.061 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.99 -25.09 -3.10 H2 + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.34 -0.77 1.57 NaCl + O2(g) -39.33 -42.22 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 17. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 7.112e-01 7.112e-01 + Na 7.112e-01 7.112e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.967 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 62871 + Density (g/cm³) = 1.02516 + Volume (L) = 1.01600 + Viscosity (mPa s) = 0.94759 + Activity of water = 0.976 + Ionic strength (mol/kgw) = 7.112e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.872e-18 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.835e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (64 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.514e-07 9.159e-08 -6.820 -7.038 -0.218 -2.57 + H+ 1.432e-07 1.078e-07 -6.844 -6.967 -0.123 0.00 + H2O 5.551e+01 9.758e-01 1.744 -0.011 0.000 18.07 +Cl 7.112e-01 + Cl- 7.112e-01 4.463e-01 -0.148 -0.350 -0.202 18.81 + HCl 8.258e-09 1.658e-08 -8.083 -7.780 0.303 (0) +H(0) 1.398e-25 + H2 6.989e-26 8.232e-26 -25.156 -25.084 0.071 28.61 +Na 7.112e-01 + Na+ 7.112e-01 5.110e-01 -0.148 -0.292 -0.144 -0.48 + NaOH 3.973e-18 4.680e-18 -17.401 -17.330 0.071 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.303 -42.232 0.071 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.98 -25.08 -3.10 H2 + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.21 -0.64 1.57 NaCl + O2(g) -39.34 -42.23 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 18. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.144e-01 8.144e-01 + Na 8.144e-01 8.144e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.966 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 70648 + Density (g/cm³) = 1.02908 + Volume (L) = 1.01799 + Viscosity (mPa s) = 0.95654 + Activity of water = 0.972 + Ionic strength (mol/kgw) = 8.144e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.076e-18 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.528e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (68 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.530e-07 9.093e-08 -6.815 -7.041 -0.226 -2.40 + H+ 1.445e-07 1.082e-07 -6.840 -6.966 -0.125 0.00 + H2O 5.551e+01 9.723e-01 1.744 -0.012 0.000 18.07 +Cl 8.144e-01 + Cl- 8.144e-01 5.046e-01 -0.089 -0.297 -0.208 18.86 + HCl 8.470e-09 1.882e-08 -8.072 -7.725 0.347 (0) +H(0) 1.375e-25 + H2 6.875e-26 8.293e-26 -25.163 -25.081 0.081 28.61 +Na 8.144e-01 + Na+ 8.144e-01 5.879e-01 -0.089 -0.231 -0.142 -0.41 + NaOH 4.431e-18 5.345e-18 -17.353 -17.272 0.081 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.323 -42.242 0.081 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.98 -25.08 -3.10 H2 + H2O(g) -1.52 -0.01 1.50 H2O + Halite -2.10 -0.53 1.57 NaCl + O2(g) -39.35 -42.24 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 19. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 9.180e-01 9.180e-01 + Na 9.180e-01 9.180e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.964 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 78218 + Density (g/cm³) = 1.03299 + Volume (L) = 1.02000 + Viscosity (mPa s) = 0.96575 + Activity of water = 0.969 + Ionic strength (mol/kgw) = 9.180e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.608e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = 4.804e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (72 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.542e-07 9.029e-08 -6.812 -7.044 -0.233 -2.23 + H+ 1.457e-07 1.086e-07 -6.837 -6.964 -0.128 0.00 + H2O 5.551e+01 9.688e-01 1.744 -0.014 0.000 18.07 +Cl 9.180e-01 + Cl- 9.180e-01 5.628e-01 -0.037 -0.250 -0.212 18.91 + HCl 8.564e-09 2.106e-08 -8.067 -7.677 0.391 (0) +H(0) 1.352e-25 + H2 6.759e-26 8.350e-26 -25.170 -25.078 0.092 28.61 +Na 9.180e-01 + Na+ 9.180e-01 6.671e-01 -0.037 -0.176 -0.139 -0.35 + NaOH 4.875e-18 6.023e-18 -17.312 -17.220 0.092 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.343 -42.251 0.092 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.98 -25.08 -3.10 H2 + H2O(g) -1.52 -0.01 1.50 H2O + Halite -2.00 -0.43 1.57 NaCl + O2(g) -39.36 -42.25 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 20. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.022e+00 1.022e+00 + Na 1.022e+00 1.022e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.963 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 85591 + Density (g/cm³) = 1.03688 + Volume (L) = 1.02204 + Viscosity (mPa s) = 0.97524 + Activity of water = 0.965 + Ionic strength (mol/kgw) = 1.022e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.163e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 9.496e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (76 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.553e-07 8.967e-08 -6.809 -7.047 -0.238 -2.07 + H+ 1.467e-07 1.089e-07 -6.834 -6.963 -0.129 0.00 + H2O 5.551e+01 9.653e-01 1.744 -0.015 0.000 18.07 +Cl 1.022e+00 + Cl- 1.022e+00 6.209e-01 0.009 -0.207 -0.216 18.95 + HCl 8.560e-09 2.330e-08 -8.068 -7.633 0.435 (0) +H(0) 1.328e-25 + H2 6.641e-26 8.403e-26 -25.178 -25.076 0.102 28.61 +Na 1.022e+00 + Na+ 1.022e+00 7.487e-01 0.009 -0.126 -0.135 -0.30 + NaOH 5.306e-18 6.714e-18 -17.275 -17.173 0.102 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.362 -42.260 0.102 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.97 -25.08 -3.10 H2 + H2O(g) -1.52 -0.02 1.50 H2O + Halite -1.90 -0.33 1.57 NaCl + O2(g) -39.37 -42.26 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 21. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.231e+00 1.231e+00 + Na 1.231e+00 1.231e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.960 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 99776 + Density (g/cm³) = 1.04462 + Volume (L) = 1.02618 + Viscosity (mPa s) = 0.99506 + Activity of water = 0.958 + Ionic strength (mol/kgw) = 1.231e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -6.383e-14 + Temperature (°C) = 25.00 + Electrical balance (eq) = 5.292e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 (79 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.569e-07 8.850e-08 -6.804 -7.053 -0.249 -1.75 + H+ 1.486e-07 1.096e-07 -6.828 -6.960 -0.132 0.00 + H2O 5.551e+01 9.581e-01 1.744 -0.019 0.000 18.07 +Cl 1.231e+00 + Cl- 1.231e+00 7.374e-01 0.090 -0.132 -0.223 19.04 + HCl 8.328e-09 2.784e-08 -8.079 -7.555 0.524 (0) +H(0) 1.280e-25 + H2 6.402e-26 8.501e-26 -25.194 -25.071 0.123 28.61 +Na 1.231e+00 + Na+ 1.231e+00 9.201e-01 0.090 -0.036 -0.127 -0.19 + NaOH 6.132e-18 8.143e-18 -17.212 -17.089 0.123 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.399 -42.276 0.123 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.97 -25.07 -3.10 H2 + H2O(g) -1.52 -0.02 1.50 H2O + Halite -1.74 -0.17 1.57 NaCl + O2(g) -39.38 -42.28 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 22. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.443e+00 1.443e+00 + Na 1.443e+00 1.443e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.958 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 113236 + Density (g/cm³) = 1.05231 + Volume (L) = 1.03041 + Viscosity (mPa s) = 1.01606 + Activity of water = 0.951 + Ionic strength (mol/kgw) = 1.443e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.224e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.461e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 (82 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.580e-07 8.739e-08 -6.801 -7.059 -0.257 -1.43 + H+ 1.502e-07 1.101e-07 -6.823 -6.958 -0.135 0.00 + H2O 5.551e+01 9.510e-01 1.744 -0.022 0.000 18.07 +Cl 1.443e+00 + Cl- 1.443e+00 8.547e-01 0.159 -0.068 -0.227 19.12 + HCl 7.887e-09 3.243e-08 -8.103 -7.489 0.614 (0) +H(0) 1.232e-25 + H2 6.160e-26 8.587e-26 -25.210 -25.066 0.144 28.61 +Na 1.443e+00 + Na+ 1.443e+00 1.103e+00 0.159 0.043 -0.116 -0.09 + NaOH 6.917e-18 9.642e-18 -17.160 -17.016 0.144 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.436 -42.291 0.144 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.97 -25.07 -3.10 H2 + H2O(g) -1.52 -0.02 1.50 H2O + Halite -1.60 -0.03 1.57 NaCl + O2(g) -39.40 -42.29 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 23. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.656e+00 1.656e+00 + Na 1.656e+00 1.656e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.956 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 125990 + Density (g/cm³) = 1.05994 + Volume (L) = 1.03474 + Viscosity (mPa s) = 1.03829 + Activity of water = 0.944 + Ionic strength (mol/kgw) = 1.656e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.152e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = -9.937e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 (85 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.588e-07 8.635e-08 -6.799 -7.064 -0.265 -1.12 + H+ 1.515e-07 1.106e-07 -6.820 -6.956 -0.137 0.00 + H2O 5.551e+01 9.437e-01 1.744 -0.025 0.000 18.07 +Cl 1.656e+00 + Cl- 1.656e+00 9.731e-01 0.219 -0.012 -0.231 19.19 + HCl 7.320e-09 3.708e-08 -8.135 -7.431 0.705 (0) +H(0) 1.183e-25 + H2 5.917e-26 8.663e-26 -25.228 -25.062 0.166 28.61 +Na 1.656e+00 + Na+ 1.656e+00 1.300e+00 0.219 0.114 -0.105 0.00 + NaOH 7.665e-18 1.122e-17 -17.115 -16.950 0.166 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.471 -42.306 0.166 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.96 -25.06 -3.10 H2 + H2O(g) -1.53 -0.03 1.50 H2O + Halite -1.47 0.10 1.57 NaCl + O2(g) -39.41 -42.31 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 24. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.871e+00 1.871e+00 + Na 1.871e+00 1.871e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.955 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 138057 + Density (g/cm³) = 1.06753 + Volume (L) = 1.03915 + Viscosity (mPa s) = 1.06179 + Activity of water = 0.936 + Ionic strength (mol/kgw) = 1.871e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -3.554e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.629e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 (88 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.594e-07 8.536e-08 -6.798 -7.069 -0.271 -0.81 + H+ 1.527e-07 1.110e-07 -6.816 -6.955 -0.138 0.00 + H2O 5.551e+01 9.364e-01 1.744 -0.029 0.000 18.07 +Cl 1.871e+00 + Cl- 1.870e+00 1.093e+00 0.272 0.039 -0.233 19.25 + HCl 6.686e-09 4.181e-08 -8.175 -7.379 0.796 (0) +H(0) 1.135e-25 + H2 5.674e-26 8.729e-26 -25.246 -25.059 0.187 28.61 +Na 1.871e+00 + Na+ 1.871e+00 1.510e+00 0.272 0.179 -0.093 0.09 + NaOH 8.381e-18 1.289e-17 -17.077 -16.890 0.187 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.506 -42.319 0.187 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.96 -25.06 -3.10 H2 + H2O(g) -1.53 -0.03 1.50 H2O + Halite -1.35 0.22 1.57 NaCl + O2(g) -39.43 -42.32 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 25. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.087e+00 2.087e+00 + Na 2.087e+00 2.087e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.953 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 149444 + Density (g/cm³) = 1.07506 + Volume (L) = 1.04365 + Viscosity (mPa s) = 1.08661 + Activity of water = 0.929 + Ionic strength (mol/kgw) = 2.087e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -5.578e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.326e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 (91 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.597e-07 8.442e-08 -6.797 -7.074 -0.277 -0.50 + H+ 1.537e-07 1.114e-07 -6.813 -6.953 -0.140 0.00 + H2O 5.551e+01 9.290e-01 1.744 -0.032 0.000 18.07 +Cl 2.087e+00 + Cl- 2.087e+00 1.215e+00 0.320 0.084 -0.235 19.32 + HCl 6.027e-09 4.661e-08 -8.220 -7.332 0.888 (0) +H(0) 1.086e-25 + H2 5.432e-26 8.784e-26 -25.265 -25.056 0.209 28.61 +Na 2.087e+00 + Na+ 2.087e+00 1.737e+00 0.320 0.240 -0.080 0.17 + NaOH 9.067e-18 1.466e-17 -17.043 -16.834 0.209 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.540 -42.331 0.209 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.96 -25.06 -3.10 H2 + H2O(g) -1.53 -0.03 1.50 H2O + Halite -1.25 0.32 1.57 NaCl + O2(g) -39.44 -42.33 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 26. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.638e+00 2.638e+00 + Na 2.638e+00 2.638e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.951 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 175064 + Density (g/cm³) = 1.09373 + Volume (L) = 1.05528 + Viscosity (mPa s) = 1.15485 + Activity of water = 0.910 + Ionic strength (mol/kgw) = 2.638e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -5.497e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = 7.314e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (95 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.600e-07 8.227e-08 -6.796 -7.085 -0.289 0.27 + H+ 1.556e-07 1.120e-07 -6.808 -6.951 -0.143 0.00 + H2O 5.551e+01 9.103e-01 1.744 -0.041 0.000 18.07 +Cl 2.638e+00 + Cl- 2.638e+00 1.528e+00 0.421 0.184 -0.237 19.46 + HCl 4.442e-09 5.894e-08 -8.352 -7.230 1.123 (0) +H(0) 9.672e-26 + H2 4.836e-26 8.878e-26 -25.316 -25.052 0.264 28.61 +Na 2.638e+00 + Na+ 2.638e+00 2.382e+00 0.421 0.377 -0.044 0.37 + NaOH 1.067e-17 1.960e-17 -16.972 -16.708 0.264 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.622 -42.358 0.264 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.95 -25.05 -3.10 H2 + H2O(g) -1.54 -0.04 1.50 H2O + Halite -1.01 0.56 1.57 NaCl + O2(g) -39.47 -42.36 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 27. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.203e+00 3.203e+00 + Na 3.203e+00 3.203e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.950 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 196720 + Density (g/cm³) = 1.11215 + Volume (L) = 1.06745 + Viscosity (mPa s) = 1.23243 + Activity of water = 0.891 + Ionic strength (mol/kgw) = 3.203e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -3.267e-12 + Temperature (°C) = 25.00 + Electrical balance (eq) = 6.019e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 (98 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.598e-07 8.038e-08 -6.796 -7.095 -0.299 1.04 + H+ 1.567e-07 1.122e-07 -6.805 -6.950 -0.145 0.00 + H2O 5.551e+01 8.911e-01 1.744 -0.050 0.000 18.07 +Cl 3.203e+00 + Cl- 3.202e+00 1.856e+00 0.505 0.269 -0.237 19.59 + HCl 3.111e-09 7.176e-08 -8.507 -7.144 1.363 (0) +H(0) 8.528e-26 + H2 4.264e-26 8.914e-26 -25.370 -25.050 0.320 28.61 +Na 3.203e+00 + Na+ 3.203e+00 3.159e+00 0.505 0.500 -0.006 0.54 + NaOH 1.215e-17 2.539e-17 -16.916 -16.595 0.320 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.701 -42.380 0.320 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.95 -25.05 -3.10 H2 + H2O(g) -1.55 -0.05 1.50 H2O + Halite -0.80 0.77 1.57 NaCl + O2(g) -39.49 -42.38 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 28. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.781e+00 3.781e+00 + Na 3.781e+00 3.781e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.950 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 214623 + Density (g/cm³) = 1.13033 + Volume (L) = 1.08018 + Viscosity (mPa s) = 1.32017 + Activity of water = 0.871 + Ionic strength (mol/kgw) = 3.781e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.847e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = 7.996e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (102 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.593e-07 7.868e-08 -6.798 -7.104 -0.307 1.82 + H+ 1.573e-07 1.121e-07 -6.803 -6.950 -0.147 0.00 + H2O 5.551e+01 8.715e-01 1.744 -0.060 0.000 18.07 +Cl 3.781e+00 + Cl- 3.781e+00 2.203e+00 0.578 0.343 -0.235 19.71 + HCl 2.093e-09 8.508e-08 -8.679 -7.070 1.609 (0) +H(0) 7.452e-26 + H2 3.726e-26 8.898e-26 -25.429 -25.051 0.378 28.61 +Na 3.781e+00 + Na+ 3.781e+00 4.098e+00 0.578 0.613 0.035 0.71 + NaOH 1.350e-17 3.224e-17 -16.870 -16.492 0.378 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.776 -42.398 0.378 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.95 -25.05 -3.10 H2 + H2O(g) -1.56 -0.06 1.50 H2O + Halite -0.61 0.96 1.57 NaCl + O2(g) -39.51 -42.40 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 29. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.374e+00 4.374e+00 + Na 4.374e+00 4.374e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.952 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 229012 + Density (g/cm³) = 1.14828 + Volume (L) = 1.09348 + Viscosity (mPa s) = 1.41895 + Activity of water = 0.851 + Ionic strength (mol/kgw) = 4.374e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -6.237e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.988e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (106 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.586e-07 7.711e-08 -6.800 -7.113 -0.313 2.60 + H+ 1.573e-07 1.117e-07 -6.803 -6.952 -0.148 0.00 + H2O 5.551e+01 8.513e-01 1.744 -0.070 0.000 18.07 +Cl 4.374e+00 + Cl- 4.374e+00 2.570e+00 0.641 0.410 -0.231 19.83 + HCl 1.361e-09 9.892e-08 -8.866 -7.005 1.861 (0) +H(0) 6.457e-26 + H2 3.229e-26 8.839e-26 -25.491 -25.054 0.437 28.61 +Na 4.374e+00 + Na+ 4.374e+00 5.236e+00 0.641 0.719 0.078 0.87 + NaOH 1.475e-17 4.038e-17 -16.831 -16.394 0.437 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.850 -42.413 0.437 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.95 -25.05 -3.10 H2 + H2O(g) -1.57 -0.07 1.50 H2O + Halite -0.44 1.13 1.57 NaCl + O2(g) -39.52 -42.41 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 30. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.983e+00 4.983e+00 + Na 4.983e+00 4.983e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.954 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 240154 + Density (g/cm³) = 1.16602 + Volume (L) = 1.10736 + Viscosity (mPa s) = 1.52972 + Activity of water = 0.831 + Ionic strength (mol/kgw) = 4.983e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.442e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 7.640e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (110 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.578e-07 7.565e-08 -6.802 -7.121 -0.319 3.40 + H+ 1.569e-07 1.111e-07 -6.804 -6.954 -0.150 0.00 + H2O 5.551e+01 8.306e-01 1.744 -0.081 0.000 18.07 +Cl 4.983e+00 + Cl- 4.983e+00 2.960e+00 0.697 0.471 -0.226 19.93 + HCl 8.582e-10 1.133e-07 -9.066 -6.946 2.121 (0) +H(0) 5.552e-26 + H2 2.776e-26 8.743e-26 -25.557 -25.058 0.498 28.61 +Na 4.983e+00 + Na+ 4.983e+00 6.620e+00 0.697 0.821 0.123 1.02 + NaOH 1.590e-17 5.008e-17 -16.799 -16.300 0.498 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.923 -42.425 0.498 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.96 -25.06 -3.10 H2 + H2O(g) -1.58 -0.08 1.50 H2O + Halite -0.28 1.29 1.57 NaCl + O2(g) -39.53 -42.42 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 31. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.609e+00 5.609e+00 + Na 5.609e+00 5.609e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.957 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 248334 + Density (g/cm³) = 1.18357 + Volume (L) = 1.12188 + Viscosity (mPa s) = 1.65362 + Activity of water = 0.809 + Ionic strength (mol/kgw) = 5.609e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -7.761e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.221e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (115 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.567e-07 7.424e-08 -6.805 -7.129 -0.324 4.21 + H+ 1.562e-07 1.103e-07 -6.806 -6.957 -0.151 0.00 + H2O 5.551e+01 8.093e-01 1.744 -0.092 0.000 18.07 +Cl 5.609e+00 + Cl- 5.609e+00 3.376e+00 0.749 0.528 -0.221 20.04 + HCl 5.260e-10 1.283e-07 -9.279 -6.892 2.387 (0) +H(0) 4.737e-26 + H2 2.368e-26 8.618e-26 -25.626 -25.065 0.561 28.61 +Na 5.609e+00 + Na+ 5.609e+00 8.308e+00 0.749 0.919 0.171 1.16 + NaOH 1.695e-17 6.168e-17 -16.771 -16.210 0.561 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.995 -42.435 0.561 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.96 -25.06 -3.10 H2 + H2O(g) -1.59 -0.09 1.50 H2O + Halite -0.12 1.45 1.57 NaCl + O2(g) -39.54 -42.43 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 32. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 6.059e+00 6.059e+00 + Na 6.059e+00 6.059e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.960 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 252450 + Density (g/cm³) = 1.19574 + Volume (L) = 1.13243 + Viscosity (mPa s) = 1.74881 + Activity of water = 0.794 + Ionic strength (mol/kgw) = 6.059e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.047e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.259e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (120 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.559e-07 7.328e-08 -6.807 -7.135 -0.328 4.79 + H+ 1.555e-07 1.097e-07 -6.808 -6.960 -0.152 0.00 + H2O 5.551e+01 7.940e-01 1.744 -0.100 0.000 18.07 +Cl 6.059e+00 + Cl- 6.059e+00 3.684e+00 0.782 0.566 -0.216 20.10 + HCl 3.673e-10 1.392e-07 -9.435 -6.856 2.579 (0) +H(0) 4.220e-26 + H2 2.110e-26 8.514e-26 -25.676 -25.070 0.606 28.61 +Na 6.059e+00 + Na+ 6.059e+00 9.709e+00 0.782 0.987 0.205 1.27 + NaOH 1.763e-17 7.115e-17 -16.754 -16.148 0.606 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -43.047 -42.441 0.606 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.97 -25.07 -3.10 H2 + H2O(g) -1.60 -0.10 1.50 H2O + Halite -0.02 1.55 1.57 NaCl + O2(g) -39.55 -42.44 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + SOLUTION_SPREAD + temp 25 + units mol/L + density 1 calculate + number Na Mg Cl pH + 1 0.375 0.125 0.625 7 charge + 2 0.75 0.25 1.25 7 charge + 3 1.5 0.5 2.5 7 charge + 4 2.25 0.75 3.75 7 charge + 5 2.8455 0.9485 4.7425 7 charge + USER_GRAPH 1 + -initial_solutions true + -headings NaCl:MgCl2 + 360 plot_xy ((tot("Na") + 2 * tot("Mg")) / soln_vol)^0.5, HB(cell_no), line_width = 0, symbol = XCross, color = Green + 364 plot_xy ((tot("Na") + 2 * tot("Mg")) / soln_vol)^0.5, SC / 1e3 / (tot("Cl") / soln_vol) , color = Green, symbol_size = 0 + 368 end + 10 DATA 85.69, 76.26, 62.72, 51.63, 43.785, 79.79, 69.00, 53.45, 40.990, 33.300, 75.07, 63.07, 45.85, 32.550, 25.890 + 20 restore 10 : dim HB(50) : for i = 1 to cell_no : READ HB(i) : next i + 30 dev = (1 - SC / 1e3 / (tot("Cl") / soln_vol) / HB(cell_no)) + 40 if cell_no = 1 then put(0, 1) : put(0, 2) : put(0, 3) : put(0, 4) + 50 put(dev^2 + get(1), 1) : put(1 + get(2), 2) + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 6.326e-01 6.326e-01 + Mg 1.265e-01 1.265e-01 + Na 3.796e-01 3.796e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.419 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 53303 + Density (g/cm³) = 1.02183 (Iterated) + Volume (L) = 1.01214 + Viscosity (mPa s) = 0.97194 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 7.591e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.280e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.657e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (20 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.076e-07 3.813e-07 -6.295 -6.419 -0.124 0.00 + OH- 4.341e-08 2.603e-08 -7.362 -7.584 -0.222 -2.49 + H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.07 +Cl 6.326e-01 + Cl- 6.326e-01 3.945e-01 -0.199 -0.404 -0.205 18.83 + HCl 2.463e-08 5.182e-08 -7.609 -7.286 0.323 (0) +H(0) 1.728e-24 + H2 8.640e-25 1.029e-24 -24.063 -23.988 0.076 28.61 +Mg 1.265e-01 + Mg+2 1.265e-01 3.660e-02 -0.898 -1.437 -0.539 -20.35 + MgOH+ 4.888e-07 3.418e-07 -6.311 -6.466 -0.155 (0) +Na 3.796e-01 + Na+ 3.796e-01 2.732e-01 -0.421 -0.563 -0.143 -0.45 + NaOH 5.973e-19 7.113e-19 -18.224 -18.148 0.076 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -44.498 -44.422 0.076 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -20.89 -23.99 -3.10 H2 + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.54 -0.97 1.57 NaCl + O2(g) -41.53 -44.42 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.278e+00 1.278e+00 + Mg 2.556e-01 2.556e-01 + Na 7.667e-01 7.667e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.243 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 94617 + Density (g/cm³) = 1.04581 (Iterated) + Volume (L) = 1.02232 + Viscosity (mPa s) = 1.05786 + Activity of water = 0.961 + Ionic strength (mol/kgw) = 1.533e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.438e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.149e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (48 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.800e-07 5.710e-07 -6.108 -6.243 -0.136 0.00 + OH- 3.104e-08 1.703e-08 -7.508 -7.769 -0.261 -1.30 + H2O 5.551e+01 9.609e-01 1.744 -0.017 0.000 18.07 +Cl 1.278e+00 + Cl- 1.278e+00 7.543e-01 0.106 -0.122 -0.229 19.15 + HCl 3.301e-08 1.484e-07 -7.481 -6.829 0.653 (0) +H(0) 3.243e-24 + H2 1.621e-24 2.308e-24 -23.790 -23.637 0.153 28.61 +Mg 2.556e-01 + Mg+2 2.556e-01 8.587e-02 -0.592 -1.066 -0.474 -19.86 + MgOH+ 7.820e-07 5.247e-07 -6.107 -6.280 -0.173 (0) +Na 7.667e-01 + Na+ 7.667e-01 5.928e-01 -0.115 -0.227 -0.112 -0.05 + NaOH 7.094e-19 1.010e-18 -18.149 -17.996 0.153 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -45.294 -45.141 0.153 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -20.54 -23.64 -3.10 H2 + H2O(g) -1.52 -0.02 1.50 H2O + Halite -1.92 -0.35 1.57 NaCl + O2(g) -42.25 -45.14 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 3. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.612e+00 2.612e+00 + Mg 5.225e-01 5.225e-01 + Na 1.567e+00 1.567e+00 + +----------------------------Description of solution---------------------------- + + pH = 5.975 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 156168 + Density (g/cm³) = 1.09224 (Iterated) + Volume (L) = 1.04497 + Viscosity (mPa s) = 1.25989 + Activity of water = 0.920 + Ionic strength (mol/kgw) = 3.135e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.086e-11 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.017e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (80 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.479e-06 1.060e-06 -5.830 -5.975 -0.145 0.00 + OH- 1.743e-08 8.789e-09 -7.759 -8.056 -0.297 0.95 + H2O 5.551e+01 9.201e-01 1.744 -0.036 0.000 18.07 +Cl 2.612e+00 + Cl- 2.612e+00 1.514e+00 0.417 0.180 -0.237 19.58 + HCl 2.560e-08 5.526e-07 -7.592 -6.258 1.334 (0) +H(0) 7.723e-24 + H2 3.862e-24 7.948e-24 -23.413 -23.100 0.313 28.61 +Mg 5.225e-01 + Mg+2 5.225e-01 3.053e-01 -0.282 -0.515 -0.233 -19.06 + MgOH+ 1.487e-06 9.627e-07 -5.828 -6.017 -0.189 (0) +Na 1.567e+00 + Na+ 1.567e+00 1.529e+00 0.195 0.185 -0.011 0.52 + NaOH 6.531e-19 1.344e-18 -18.185 -17.872 0.313 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.566 -46.253 0.313 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -20.00 -23.10 -3.10 H2 + H2O(g) -1.54 -0.04 1.50 H2O + Halite -1.21 0.36 1.57 NaCl + O2(g) -43.36 -46.25 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 4. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.015e+00 4.015e+00 + Mg 8.029e-01 8.029e-01 + Na 2.409e+00 2.409e+00 + +----------------------------Description of solution---------------------------- + + pH = 5.742 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 194546 + Density (g/cm³) = 1.13701 (Iterated) + Volume (L) = 1.07054 + Viscosity (mPa s) = 1.52322 + Activity of water = 0.877 + Ionic strength (mol/kgw) = 4.817e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.030e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.143e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (130 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.556e-06 1.812e-06 -5.592 -5.742 -0.149 0.00 + OH- 1.018e-08 4.900e-09 -7.992 -8.310 -0.318 3.18 + H2O 5.551e+01 8.772e-01 1.744 -0.057 0.000 18.07 +Cl 4.015e+00 + Cl- 4.015e+00 2.377e+00 0.604 0.376 -0.228 19.91 + HCl 1.322e-08 1.484e-06 -7.879 -5.829 2.050 (0) +H(0) 1.533e-23 + H2 7.666e-24 2.324e-23 -23.115 -22.634 0.482 28.61 +Mg 8.029e-01 + Mg+2 8.029e-01 9.255e-01 -0.095 -0.034 0.062 -18.29 + MgOH+ 2.559e-06 1.627e-06 -5.592 -5.789 -0.197 (0) +Na 2.409e+00 + Na+ 2.409e+00 3.110e+00 0.382 0.493 0.111 0.98 + NaOH 5.026e-19 1.524e-18 -18.299 -17.817 0.482 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -47.708 -47.226 0.482 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -19.53 -22.63 -3.10 H2 + H2O(g) -1.56 -0.06 1.50 H2O + Halite -0.70 0.87 1.57 NaCl + O2(g) -44.33 -47.23 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 5. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.184e+00 5.184e+00 + Mg 1.037e+00 1.037e+00 + Na 3.110e+00 3.110e+00 + +----------------------------Description of solution---------------------------- + + pH = 5.565 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 210662 + Density (g/cm³) = 1.17151 (Iterated) + Volume (L) = 1.09301 + Viscosity (mPa s) = 1.79842 + Activity of water = 0.841 + Ionic strength (mol/kgw) = 6.220e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -5.844e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 9.206e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (197 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.862e-06 2.722e-06 -5.413 -5.565 -0.152 0.00 + OH- 6.672e-09 3.129e-09 -8.176 -8.505 -0.329 5.00 + H2O 5.551e+01 8.414e-01 1.744 -0.075 0.000 18.07 +Cl 5.184e+00 + Cl- 5.184e+00 3.164e+00 0.715 0.500 -0.214 20.13 + HCl 6.683e-09 2.967e-06 -8.175 -5.528 2.647 (0) +H(0) 2.505e-23 + H2 1.252e-23 5.246e-23 -22.902 -22.280 0.622 28.61 +Mg 1.037e+00 + Mg+2 1.037e+00 2.166e+00 0.016 0.336 0.320 -17.68 + MgOH+ 3.862e-06 2.431e-06 -5.413 -5.614 -0.201 (0) +Na 3.110e+00 + Na+ 3.110e+00 5.128e+00 0.493 0.710 0.217 1.30 + NaOH 3.830e-19 1.604e-18 -18.417 -17.795 0.622 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -48.592 -47.970 0.622 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -19.18 -22.28 -3.10 H2 + H2O(g) -1.58 -0.08 1.50 H2O + Halite -0.36 1.21 1.57 NaCl + O2(g) -45.08 -47.97 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + SOLUTION_SPREAD + temp 25 + units mol/L + density 1 calculate + number Na Mg Cl pH + 6 0.25 0.25 0.75 7 charge + 7 0.5 0.5 1.5 7 charge + 8 1 1 3 7 charge + 9 1.5 1.5 4.5 7 charge + 10 1.86 1.86 5.58 7 charge + USER_GRAPH 1 + -initial_solutions true + 360 plot_xy ((tot("Na") + 2 * tot("Mg")) / soln_vol)^0.5, HB(cell_no), line_width = 0, symbol = XCross, color = Green + 364 plot_xy ((tot("Na") + 2 * tot("Mg")) / soln_vol)^0.5, SC / 1e3 / (tot("Cl") / soln_vol) , color = Green, symbol_size = 0 + 368 end + 10 DATA 85.69, 76.26, 62.72, 51.63, 43.785, 79.79, 69.00, 53.45, 40.990, 33.300, 75.07, 63.07, 45.85, 32.550, 25.890 + 20 restore 10 : dim HB(50) : for i = 1 to cell_no : READ HB(i) : next i + 30 dev = (1 - SC / 1e3 / (tot("Cl") / soln_vol) / HB(cell_no)) + 50 put(dev^2 + get(1), 1) : put(1 + get(2), 2) + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 6. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 7.591e-01 7.591e-01 + Mg 2.530e-01 2.530e-01 + Na 2.530e-01 2.530e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.269 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 59514 + Density (g/cm³) = 1.02639 (Iterated) + Volume (L) = 1.01217 + Viscosity (mPa s) = 1.01377 + Activity of water = 0.978 + Ionic strength (mol/kgw) = 1.012e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.471e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = 9.188e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (24 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.244e-07 5.381e-07 -6.140 -6.269 -0.129 0.00 + OH- 3.183e-08 1.841e-08 -7.497 -7.735 -0.238 -2.09 + H2O 5.551e+01 9.785e-01 1.744 -0.009 0.000 18.07 +Cl 7.591e-01 + Cl- 7.591e-01 4.616e-01 -0.120 -0.336 -0.216 18.95 + HCl 3.173e-08 8.556e-08 -7.499 -7.068 0.431 (0) +H(0) 3.247e-24 + H2 1.624e-24 2.050e-24 -23.790 -23.688 0.101 28.61 +Mg 2.530e-01 + Mg+2 2.530e-01 7.537e-02 -0.597 -1.123 -0.526 -20.17 + MgOH+ 7.243e-07 4.976e-07 -6.140 -6.303 -0.163 (0) +Na 2.530e-01 + Na+ 2.530e-01 1.852e-01 -0.597 -0.732 -0.136 -0.30 + NaOH 2.700e-19 3.409e-19 -18.569 -18.467 0.101 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -45.123 -45.022 0.101 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -20.59 -23.69 -3.10 H2 + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.64 -1.07 1.57 NaCl + O2(g) -42.13 -45.02 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 7. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.534e+00 1.534e+00 + Mg 5.113e-01 5.113e-01 + Na 5.113e-01 5.113e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.060 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 102919 + Density (g/cm³) = 1.05469 (Iterated) + Volume (L) = 1.02264 + Viscosity (mPa s) = 1.14196 + Activity of water = 0.957 + Ionic strength (mol/kgw) = 2.045e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.539e-12 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.489e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (52 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.200e-06 8.703e-07 -5.921 -6.060 -0.140 0.00 + OH- 2.100e-08 1.112e-08 -7.678 -7.954 -0.276 -0.56 + H2O 5.551e+01 9.565e-01 1.744 -0.019 0.000 18.07 +Cl 1.534e+00 + Cl- 1.534e+00 8.932e-01 0.186 -0.049 -0.235 19.31 + HCl 3.609e-08 2.678e-07 -7.443 -6.572 0.870 (0) +H(0) 6.696e-24 + H2 3.348e-24 5.362e-24 -23.475 -23.271 0.205 28.61 +Mg 5.113e-01 + Mg+2 5.113e-01 2.012e-01 -0.291 -0.696 -0.405 -19.59 + MgOH+ 1.215e-06 8.029e-07 -5.915 -6.095 -0.180 (0) +Na 5.113e-01 + Na+ 5.113e-01 4.230e-01 -0.291 -0.374 -0.082 0.16 + NaOH 2.938e-19 4.706e-19 -18.532 -18.327 0.205 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.082 -45.877 0.205 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -20.17 -23.27 -3.10 H2 + H2O(g) -1.52 -0.02 1.50 H2O + Halite -1.99 -0.42 1.57 NaCl + O2(g) -42.98 -45.88 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 8. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.140e+00 3.140e+00 + Mg 1.047e+00 1.047e+00 + Na 1.047e+00 1.047e+00 + +----------------------------Description of solution---------------------------- + + pH = 5.734 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 161431 + Density (g/cm³) = 1.10921 (Iterated) + Volume (L) = 1.04652 + Viscosity (mPa s) = 1.45184 + Activity of water = 0.911 + Ionic strength (mol/kgw) = 4.186e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.634e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.361e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (97 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.596e-06 1.846e-06 -5.586 -5.734 -0.148 0.00 + OH- 1.023e-08 4.995e-09 -7.990 -8.301 -0.311 2.36 + H2O 5.551e+01 9.110e-01 1.744 -0.040 0.000 18.07 +Cl 3.140e+00 + Cl- 3.140e+00 1.839e+00 0.497 0.265 -0.232 19.79 + HCl 1.934e-08 1.170e-06 -7.713 -5.932 1.782 (0) +H(0) 1.841e-23 + H2 9.203e-24 2.413e-23 -23.036 -22.617 0.419 28.61 +Mg 1.047e+00 + Mg+2 1.047e+00 9.294e-01 0.020 -0.032 -0.052 -18.58 + MgOH+ 2.605e-06 1.665e-06 -5.584 -5.779 -0.194 (0) +Na 1.047e+00 + Na+ 1.047e+00 1.214e+00 0.020 0.084 0.064 0.82 + NaOH 2.312e-19 6.063e-19 -18.636 -18.217 0.419 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -47.645 -47.226 0.419 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -19.52 -22.62 -3.10 H2 + H2O(g) -1.54 -0.04 1.50 H2O + Halite -1.22 0.35 1.57 NaCl + O2(g) -44.33 -47.23 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 9. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.834e+00 4.834e+00 + Mg 1.611e+00 1.611e+00 + Na 1.611e+00 1.611e+00 + +----------------------------Description of solution---------------------------- + + pH = 5.443 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 188242 + Density (g/cm³) = 1.16136 (Iterated) + Volume (L) = 1.07427 + Viscosity (mPa s) = 1.90454 + Activity of water = 0.863 + Ionic strength (mol/kgw) = 6.446e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.517e-14 + Temperature (°C) = 25.00 + Electrical balance (eq) = 6.475e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (158 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.123e-06 3.608e-06 -5.290 -5.443 -0.152 0.00 + OH- 5.181e-09 2.421e-09 -8.286 -8.616 -0.330 5.28 + H2O 5.551e+01 8.630e-01 1.744 -0.064 0.000 18.07 +Cl 4.834e+00 + Cl- 4.834e+00 2.967e+00 0.684 0.472 -0.212 20.16 + HCl 6.662e-09 3.688e-06 -8.176 -5.433 2.743 (0) +H(0) 4.179e-23 + H2 2.089e-23 9.217e-23 -22.680 -22.035 0.645 28.61 +Mg 1.611e+00 + Mg+2 1.611e+00 3.709e+00 0.207 0.569 0.362 -17.58 + MgOH+ 5.124e-06 3.221e-06 -5.290 -5.492 -0.202 (0) +Na 1.611e+00 + Na+ 1.611e+00 2.765e+00 0.207 0.442 0.234 1.35 + NaOH 1.517e-19 6.693e-19 -18.819 -18.174 0.645 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -49.082 -48.437 0.645 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -18.93 -22.04 -3.10 H2 + H2O(g) -1.57 -0.06 1.50 H2O + Halite -0.66 0.91 1.57 NaCl + O2(g) -45.54 -48.44 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 10. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 6.120e+00 6.120e+00 + Mg 2.040e+00 2.040e+00 + Na 2.040e+00 2.040e+00 + +----------------------------Description of solution---------------------------- + + pH = 5.238 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 190440 + Density (g/cm³) = 1.19753 (Iterated) + Volume (L) = 1.09682 + Viscosity (mPa s) = 2.39048 + Activity of water = 0.827 + Ionic strength (mol/kgw) = 8.160e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.289e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.029e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 (242 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.247e-06 5.782e-06 -5.084 -5.238 -0.154 0.00 + OH- 3.166e-09 1.447e-09 -8.499 -8.840 -0.340 7.45 + H2O 5.551e+01 8.266e-01 1.744 -0.083 0.000 18.07 +Cl 6.120e+00 + Cl- 6.120e+00 3.934e+00 0.787 0.595 -0.192 20.38 + HCl 2.636e-09 7.835e-06 -8.579 -5.106 3.473 (0) +H(0) 7.229e-23 + H2 3.615e-23 2.366e-22 -22.442 -21.626 0.816 28.61 +Mg 2.040e+00 + Mg+2 2.040e+00 9.904e+00 0.310 0.996 0.686 -16.84 + MgOH+ 8.247e-06 5.141e-06 -5.084 -5.289 -0.205 (0) +Na 2.040e+00 + Na+ 2.040e+00 4.754e+00 0.310 0.677 0.367 1.69 + NaOH 1.051e-19 6.879e-19 -18.978 -18.162 0.816 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.110 -49.294 0.816 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -18.52 -21.63 -3.10 H2 + H2O(g) -1.59 -0.08 1.50 H2O + Halite -0.30 1.27 1.57 NaCl + O2(g) -46.40 -49.29 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 4. +------------------------------------ + + SOLUTION_SPREAD + temp 25 + units mol/L + density 1 calculate + number Na Mg Cl pH + 11 0.125 0.375 0.875 7 charge + 12 0.25 0.75 1.75 7 charge + 13 0.5 1.5 3.5 7 charge + 14 0.75 2.25 5.25 7 charge + 15 0.9 2.7 6.3 7 charge + USER_GRAPH 1 + -initial_solutions true + 360 plot_xy ((tot("Na") + 2 * tot("Mg")) / soln_vol)^0.5, HB(cell_no), line_width = 0, symbol = XCross, color = Green + 364 plot_xy ((tot("Na") + 2 * tot("Mg")) / soln_vol)^0.5, SC / 1e3 / (tot("Cl") / soln_vol) , color = Green, symbol_size = 0 + 368 end + 10 DATA 85.69, 76.26, 62.72, 51.63, 43.785, 79.79, 69.00, 53.45, 40.990, 33.300, 75.07, 63.07, 45.85, 32.550, 25.890 + 20 restore 10 : dim HB(50) : for i = 1 to cell_no : READ HB(i) : next i + 30 dev = (1 - SC / 1e3 / (tot("Cl") / soln_vol) / HB(cell_no)) + 50 put(dev^2 + get(1), 1) : put(1 + get(2), 2) + 60 if cell_no = 15 then print 's.d. for SC of NaCl:MgCl2 ', (get(1) / (get(2) - 1))^0.5 * 1e2 , '% for', get(2), 'samples' + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 11. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.857e-01 8.857e-01 + Mg 3.796e-01 3.796e-01 + Na 1.265e-01 1.265e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.172 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 65295 + Density (g/cm³) = 1.03094 (Iterated) + Volume (L) = 1.01222 + Viscosity (mPa s) = 1.05605 + Activity of water = 0.976 + Ionic strength (mol/kgw) = 1.265e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.763e-14 + Temperature (°C) = 25.00 + Electrical balance (eq) = 8.098e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (24 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.141e-07 6.735e-07 -6.039 -6.172 -0.133 0.00 + OH- 2.610e-08 1.467e-08 -7.583 -7.834 -0.250 -1.70 + H2O 5.551e+01 9.763e-01 1.744 -0.010 0.000 18.07 +Cl 8.857e-01 + Cl- 8.857e-01 5.294e-01 -0.053 -0.276 -0.224 19.05 + HCl 3.555e-08 1.228e-07 -7.449 -6.911 0.539 (0) +H(0) 4.800e-24 + H2 2.400e-24 3.212e-24 -23.620 -23.493 0.127 28.61 +Mg 3.796e-01 + Mg+2 3.796e-01 1.190e-01 -0.421 -0.924 -0.504 -20.02 + MgOH+ 9.235e-07 6.263e-07 -6.035 -6.203 -0.169 (0) +Na 1.265e-01 + Na+ 1.265e-01 9.487e-02 -0.898 -1.023 -0.125 -0.17 + NaOH 1.040e-19 1.392e-19 -18.983 -18.856 0.127 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -45.541 -45.414 0.127 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -20.39 -23.49 -3.10 H2 + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.87 -1.30 1.57 NaCl + O2(g) -42.52 -45.41 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 12. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.790e+00 1.790e+00 + Mg 7.673e-01 7.673e-01 + Na 2.558e-01 2.558e-01 + +----------------------------Description of solution---------------------------- + + pH = 5.933 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 110336 + Density (g/cm³) = 1.06352 (Iterated) + Volume (L) = 1.02302 + Viscosity (mPa s) = 1.22904 + Activity of water = 0.952 + Ionic strength (mol/kgw) = 2.558e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.816e-10 + Temperature (°C) = 25.00 + Electrical balance (eq) = 4.865e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (52 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.619e-06 1.167e-06 -5.791 -5.933 -0.142 0.00 + OH- 1.601e-08 8.261e-09 -7.796 -8.083 -0.287 0.16 + H2O 5.551e+01 9.522e-01 1.744 -0.021 0.000 18.07 +Cl 1.790e+00 + Cl- 1.790e+00 1.037e+00 0.253 0.016 -0.237 19.44 + HCl 3.399e-08 4.168e-07 -7.469 -6.380 1.088 (0) +H(0) 1.069e-23 + H2 5.347e-24 9.635e-24 -23.272 -23.016 0.256 28.61 +Mg 7.673e-01 + Mg+2 7.673e-01 3.611e-01 -0.115 -0.442 -0.327 -19.34 + MgOH+ 1.637e-06 1.070e-06 -5.786 -5.971 -0.185 (0) +Na 2.558e-01 + Na+ 2.558e-01 2.281e-01 -0.592 -0.642 -0.050 0.34 + NaOH 1.046e-19 1.884e-19 -18.981 -18.725 0.256 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.646 -46.390 0.256 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -19.92 -23.02 -3.10 H2 + H2O(g) -1.52 -0.02 1.50 H2O + Halite -2.20 -0.63 1.57 NaCl + O2(g) -43.50 -46.39 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 13. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.669e+00 3.669e+00 + Mg 1.573e+00 1.573e+00 + Na 5.242e-01 5.242e-01 + +----------------------------Description of solution---------------------------- + + pH = 5.551 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 163505 + Density (g/cm³) = 1.12592 (Iterated) + Volume (L) = 1.04836 + Viscosity (mPa s) = 1.68233 + Activity of water = 0.902 + Ionic strength (mol/kgw) = 5.242e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.263e-12 + Temperature (°C) = 25.00 + Electrical balance (eq) = -4.118e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 (98 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.976e-06 2.812e-06 -5.401 -5.551 -0.150 0.00 + OH- 6.805e-09 3.246e-09 -8.167 -8.489 -0.321 3.74 + H2O 5.551e+01 9.020e-01 1.744 -0.045 0.000 18.07 +Cl 3.669e+00 + Cl- 3.669e+00 2.191e+00 0.565 0.341 -0.224 19.98 + HCl 1.247e-08 2.123e-06 -7.904 -5.673 2.231 (0) +H(0) 3.350e-23 + H2 1.675e-23 5.600e-23 -22.776 -22.252 0.524 28.61 +Mg 1.573e+00 + Mg+2 1.573e+00 2.166e+00 0.197 0.336 0.139 -18.11 + MgOH+ 3.981e-06 2.522e-06 -5.400 -5.598 -0.198 (0) +Na 5.242e-01 + Na+ 5.242e-01 7.283e-01 -0.281 -0.138 0.143 1.08 + NaOH 7.071e-20 2.364e-19 -19.151 -18.626 0.524 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -48.490 -47.966 0.524 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -19.15 -22.25 -3.10 H2 + H2O(g) -1.55 -0.04 1.50 H2O + Halite -1.37 0.20 1.57 NaCl + O2(g) -45.07 -47.97 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 14. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.664e+00 5.664e+00 + Mg 2.427e+00 2.427e+00 + Na 8.091e-01 8.091e-01 + +----------------------------Description of solution---------------------------- + + pH = 5.201 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 174144 + Density (g/cm³) = 1.18505 (Iterated) + Volume (L) = 1.07878 + Viscosity (mPa s) = 2.46962 + Activity of water = 0.849 + Ionic strength (mol/kgw) = 8.091e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.172e-14 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.576e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 (175 overall) + Total H = 1.110125e+02 + Total O = 5.550623e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.975e-06 6.293e-06 -5.047 -5.201 -0.154 0.00 + OH- 2.985e-09 1.365e-09 -8.525 -8.865 -0.340 7.36 + H2O 5.551e+01 8.487e-01 1.744 -0.071 0.000 18.07 +Cl 5.664e+00 + Cl- 5.664e+00 3.633e+00 0.753 0.560 -0.193 20.38 + HCl 2.837e-09 7.876e-06 -8.547 -5.104 3.443 (0) +H(0) 8.703e-23 + H2 4.351e-23 2.804e-22 -22.361 -21.552 0.809 28.61 +Mg 2.427e+00 + Mg+2 2.427e+00 1.143e+01 0.385 1.058 0.673 -16.87 + MgOH+ 8.975e-06 5.597e-06 -5.047 -5.252 -0.205 (0) +Na 8.091e-01 + Na+ 8.091e-01 1.862e+00 -0.092 0.270 0.362 1.68 + NaOH 3.945e-20 2.542e-19 -19.404 -18.595 0.809 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.227 -49.418 0.809 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -18.45 -21.55 -3.10 H2 + H2O(g) -1.57 -0.07 1.50 H2O + Halite -0.74 0.83 1.57 NaCl + O2(g) -46.53 -49.42 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 15. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 6.928e+00 6.928e+00 + Mg 2.969e+00 2.969e+00 + Na 9.898e-01 9.898e-01 + +----------------------------Description of solution---------------------------- + + pH = 4.992 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 164623 + Density (g/cm³) = 1.21899 (Iterated) + Volume (L) = 1.09974 + Viscosity (mPa s) = 3.24821 + Activity of water = 0.815 + Ionic strength (mol/kgw) = 9.898e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.011e-18 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.294e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 (261 overall) + Total H = 1.110125e+02 + Total O = 5.550623e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.457e-05 1.018e-05 -4.837 -4.992 -0.156 0.00 + OH- 1.804e-09 8.105e-10 -8.744 -9.091 -0.348 9.62 + H2O 5.551e+01 8.149e-01 1.744 -0.089 0.000 18.07 +Cl 6.928e+00 + Cl- 6.928e+00 4.690e+00 0.841 0.671 -0.169 20.58 + HCl 1.008e-09 1.644e-05 -8.996 -4.784 4.212 (0) +H(0) 1.501e-22 + H2 7.507e-23 7.332e-22 -22.125 -21.135 0.990 28.61 +Mg 2.969e+00 + Mg+2 2.969e+00 3.104e+01 0.473 1.492 1.019 -16.10 + MgOH+ 1.457e-05 9.025e-06 -4.837 -5.045 -0.208 (0) +Na 9.898e-01 + Na+ 9.898e-01 3.159e+00 -0.004 0.500 0.504 2.01 + NaOH 2.621e-20 2.560e-19 -19.581 -18.592 0.990 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.278 -50.288 0.990 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -18.03 -21.13 -3.10 H2 + H2O(g) -1.59 -0.09 1.50 H2O + Halite -0.40 1.17 1.57 NaCl + O2(g) -47.40 -50.29 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 5. +------------------------------------ + + SOLUTION_SPREAD + units mol/kgw # recalc from mol/L in 10* Shedlovsky, Phang & Stokes (Bianchi 88 significantly higher) + Number Mg Cl pH# S.cm2/molMgCl2 + 1 7.5473e-05 1.5095e-04 7 charge# 254.602 + 2 1.7025e-04 3.4051e-04 7 charge# 252.546 + 3 2.8003e-04 5.6006e-04 7 charge# 250.796 + 4 5.3539e-04 1.0708e-03 7 charge# 247.856 + 5 1.0205e-03 2.0410e-03 7 charge# 243.944 + 6 1.4230e-03 2.8461e-03 7 charge# 241.298 + 7 2.0951e-03 4.1902e-03 7 charge# 238.27 + 8 2.6244e-03 5.2487e-03 7 charge# 235.984 + 9 3.1646e-03 6.3291e-03 7 charge# 234.276 + 10 4.2062e-03 8.4124e-03 7 charge# 231.176 + 11 0.005015 0.010030 7 charge# 229.25 + 12 0.010563 0.021126 7 charge# 219.5 + 13 0.023643 0.047286 7 charge# 207.26 + 14 0.023961 0.047922 7 charge# 207.09 + 15 0.025384 0.050768 7 charge# 206.17 + 16 0.04431 0.08862 7 charge# 196.61 + 17 0.06917 0.13834 7 charge# 188.45 + 18 0.07717 0.15434 7 charge# 186.46 + 19 0.09069 0.18138 7 charge# 183.41 + 20 0.09268 0.18536 7 charge# 182.9 + 21 0.12599 0.25198 7 charge# 176.85 + 22 0.18253 0.36506 7 charge# 168.95 + 23 0.18335 0.3667 7 charge# 168.82 + 24 0.22271 0.44542 7 charge# 164.42 + 25 0.23418 0.46836 7 charge# 163.25 + 26 0.3176 0.6352 7 charge# 155.63 + 27 0.3943 0.7886 7 charge# 149.78 + 28 0.3982 0.7964 7 charge# 149.52 + 29 0.6556 1.3112 7 charge# 133.77 + 30 0.9895 1.979 7 charge# 117.79 + 31 1.5982 3.1964 7 charge# 94.74 + 32 2.2912 4.5824 7 charge# 73.95 + 33 2.96 5.92 7 charge# 57.67 + 34 3.608 7.216 7 charge# 44.68 + 35 4.216 8.432 7 charge# 34.59 + 36 4.746 9.492 7 charge# 27.25 + 37 5.243 10.486 7 charge# 21.42 + USER_GRAPH + -headings MgCl2 + 10 DATA 254.602, 252.546, 250.796, 247.856, 243.944, 241.298, 238.27, 235.984, 234.276, 231.176, 229.25, 219.5, 207.26, 207.09, 206.17, 196.61, 188.45, 186.46, 183.41, 182.9, 176.85, 168.95, 168.82, 164.42, 163.25, 155.63, 149.78, 149.52, 133.77, 117.79, 94.74, 73.95, 57.67, 44.68, 34.59, 27.25, 21.42, + 20 dim HB(50) : for i = 1 to cell_no : READ HB(i) : next i + 30 plot_xy tot("Cl")^0.5, HB(cell_no) / 2 , line_width = 0, color = Blue, symbol = Circle + 35 plot_xy tot("Cl")^0.5, SC / (tot("Cl") * tot("water") / soln_vol ) / 1e3, symbol = None, color = Blue + 40 dev = (1 - SC / 1e3 / (tot("Cl")) / (HB(cell_no) / 2)) + 45 if cell_no = 1 then put(0, 1) : put(0, 2) : put(0, 3) : put(0, 4) + 50 put(dev^2 + get(1), 1) : put(1 + get(2), 2) + 60 if cell_no = 27 then print 's.d. for SC of MgCl2 ', (get(1) / (get(2) - 1))^0.5 * 1e2 , '% for', get(2), 'samples' + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.510e-04 1.510e-04 + Mg 7.547e-05 7.547e-05 + +----------------------------Description of solution---------------------------- + + pH = 6.983 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 19 + Density (g/cm³) = 0.99705 + Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89024 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.265e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -4.000e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = 4.949e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.056e-07 1.039e-07 -6.976 -6.983 -0.007 0.00 + OH- 9.915e-08 9.744e-08 -7.004 -7.011 -0.008 -4.12 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 1.510e-04 + Cl- 1.509e-04 1.484e-04 -3.821 -3.829 -0.008 18.06 + HCl 5.307e-12 5.309e-12 -11.275 -11.275 0.000 (0) +H(0) 1.528e-25 + H2 7.638e-26 7.639e-26 -25.117 -25.117 0.000 28.61 +Mg 7.547e-05 + Mg+2 7.547e-05 7.046e-05 -4.122 -4.152 -0.030 -21.88 + MgOH+ 2.505e-09 2.463e-09 -8.601 -8.609 -0.007 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.146 -42.146 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.02 -25.12 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -39.25 -42.15 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.405e-04 3.405e-04 + Mg 1.703e-04 1.703e-04 + +----------------------------Description of solution---------------------------- + + pH = 6.965 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 42 + Density (g/cm³) = 0.99706 + Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89037 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 5.109e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.000e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.479e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 (6 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.111e-07 1.084e-07 -6.954 -6.965 -0.011 0.00 + OH- 9.584e-08 9.339e-08 -7.018 -7.030 -0.011 -4.12 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 3.405e-04 + Cl- 3.405e-04 3.318e-04 -3.468 -3.479 -0.011 18.07 + HCl 1.238e-11 1.239e-11 -10.907 -10.907 0.000 (0) +H(0) 1.663e-25 + H2 8.314e-26 8.315e-26 -25.080 -25.080 0.000 28.61 +Mg 1.703e-04 + Mg+2 1.702e-04 1.538e-04 -3.769 -3.813 -0.044 -21.85 + MgOH+ 5.284e-09 5.151e-09 -8.277 -8.288 -0.011 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.220 -42.220 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.98 -25.08 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -39.33 -42.22 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 3. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.601e-04 5.601e-04 + Mg 2.800e-04 2.800e-04 + +----------------------------Description of solution---------------------------- + + pH = 6.979 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 69 + Density (g/cm³) = 0.99707 + Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89049 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 8.402e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.100e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.608e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 (9 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.084e-07 1.050e-07 -6.965 -6.979 -0.014 0.00 + OH- 9.960e-08 9.637e-08 -7.002 -7.016 -0.014 -4.11 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 5.601e-04 + Cl- 5.601e-04 5.419e-04 -3.252 -3.266 -0.014 18.07 + HCl 1.959e-11 1.961e-11 -10.708 -10.708 0.000 (0) +H(0) 1.561e-25 + H2 7.807e-26 7.809e-26 -25.108 -25.107 0.000 28.61 +Mg 2.800e-04 + Mg+2 2.800e-04 2.461e-04 -3.553 -3.609 -0.056 -21.83 + MgOH+ 8.786e-09 8.509e-09 -8.056 -8.070 -0.014 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.165 -42.165 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.01 -25.11 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -39.27 -42.17 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 4. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.071e-03 1.071e-03 + Mg 5.354e-04 5.354e-04 + +----------------------------Description of solution---------------------------- + + pH = 6.926 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 131 + Density (g/cm³) = 0.99709 + Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89072 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.606e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.000e-08 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.312e-18 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (13 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.236e-07 1.185e-07 -6.908 -6.926 -0.018 0.00 + OH- 8.931e-08 8.538e-08 -7.049 -7.069 -0.020 -4.10 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 1.071e-03 + Cl- 1.071e-03 1.024e-03 -2.970 -2.990 -0.019 18.08 + HCl 4.174e-11 4.181e-11 -10.379 -10.379 0.001 (0) +H(0) 1.989e-25 + H2 9.945e-26 9.949e-26 -25.002 -25.002 0.000 28.61 +Mg 5.354e-04 + Mg+2 5.354e-04 4.495e-04 -3.271 -3.347 -0.076 -21.80 + MgOH+ 1.438e-08 1.377e-08 -7.842 -7.861 -0.019 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.376 -42.376 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.90 -25.00 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -39.48 -42.38 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 5. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.041e-03 2.041e-03 + Mg 1.021e-03 1.021e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.941 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 246 + Density (g/cm³) = 0.99713 + Volume (L) = 1.00298 + Viscosity (mPa s) = 0.89109 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.062e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.183e-20 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.216e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (17 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.210e-07 1.145e-07 -6.917 -6.941 -0.024 0.00 + OH- 9.399e-08 8.842e-08 -7.027 -7.053 -0.027 -4.08 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 2.041e-03 + Cl- 2.041e-03 1.921e-03 -2.690 -2.717 -0.026 18.10 + HCl 7.550e-11 7.573e-11 -10.122 -10.121 0.001 (0) +H(0) 1.854e-25 + H2 9.269e-26 9.276e-26 -25.033 -25.033 0.000 28.61 +Mg 1.021e-03 + Mg+2 1.020e-03 8.068e-04 -2.991 -3.093 -0.102 -21.75 + MgOH+ 2.712e-08 2.559e-08 -7.567 -7.592 -0.025 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.315 -42.315 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.93 -25.03 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -39.42 -42.31 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 6. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.846e-03 2.846e-03 + Mg 1.423e-03 1.423e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.758 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 341 + Density (g/cm³) = 0.99716 + Volume (L) = 1.00299 + Viscosity (mPa s) = 0.89136 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.269e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.000e-07 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.917e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (21 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.862e-07 1.746e-07 -6.730 -6.758 -0.028 0.00 + OH- 6.225e-08 5.797e-08 -7.206 -7.237 -0.031 -4.07 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 2.846e-03 + Cl- 2.846e-03 2.651e-03 -2.546 -2.577 -0.031 18.11 + HCl 1.588e-10 1.594e-10 -9.799 -9.797 0.002 (0) +H(0) 4.312e-25 + H2 2.156e-25 2.158e-25 -24.666 -24.666 0.000 28.61 +Mg 1.423e-03 + Mg+2 1.423e-03 1.083e-03 -2.847 -2.965 -0.118 -21.71 + MgOH+ 2.410e-08 2.253e-08 -7.618 -7.647 -0.029 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -43.049 -43.048 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.56 -24.67 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -40.16 -43.05 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 7. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.190e-03 4.190e-03 + Mg 2.095e-03 2.095e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.902 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 495 + Density (g/cm³) = 0.99721 + Volume (L) = 1.00300 + Viscosity (mPa s) = 0.89179 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 6.285e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.725e-19 + Temperature (°C) = 25.00 + Electrical balance (eq) = 5.242e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (25 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.353e-07 1.254e-07 -6.869 -6.902 -0.033 0.00 + OH- 8.787e-08 8.069e-08 -7.056 -7.093 -0.037 -4.06 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 4.190e-03 + Cl- 4.190e-03 3.849e-03 -2.378 -2.415 -0.037 18.12 + HCl 1.653e-10 1.663e-10 -9.782 -9.779 0.003 (0) +H(0) 2.224e-25 + H2 1.112e-25 1.114e-25 -24.954 -24.953 0.001 28.61 +Mg 2.095e-03 + Mg+2 2.095e-03 1.517e-03 -2.679 -2.819 -0.140 -21.67 + MgOH+ 4.755e-08 4.391e-08 -7.323 -7.357 -0.035 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.474 -42.474 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.85 -24.95 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -39.58 -42.47 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 8. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.249e-03 5.249e-03 + Mg 2.624e-03 2.624e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.036 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 615 + Density (g/cm³) = 0.99725 + Volume (L) = 1.00300 + Viscosity (mPa s) = 0.89211 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 7.873e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.000e-07 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.668e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (29 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.209e-07 1.100e-07 -6.918 -6.959 -0.041 -4.05 + H+ 9.994e-08 9.202e-08 -7.000 -7.036 -0.036 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 5.249e-03 + Cl- 5.249e-03 4.778e-03 -2.280 -2.321 -0.041 18.13 + HCl 1.503e-10 1.515e-10 -9.823 -9.820 0.003 (0) +H(0) 1.197e-25 + H2 5.983e-26 5.994e-26 -25.223 -25.222 0.001 28.61 +Mg 2.624e-03 + Mg+2 2.624e-03 1.839e-03 -2.581 -2.735 -0.154 -21.64 + MgOH+ 7.920e-08 7.255e-08 -7.101 -7.139 -0.038 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -41.936 -41.936 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.12 -25.22 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -39.04 -41.94 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 9. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 6.329e-03 6.329e-03 + Mg 3.165e-03 3.165e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.016 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 737 + Density (g/cm³) = 0.99730 + Volume (L) = 1.00301 + Viscosity (mPa s) = 0.89242 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 9.494e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.000e-07 + Temperature (°C) = 25.00 + Electrical balance (eq) = 9.974e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (33 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.164e-07 1.050e-07 -6.934 -6.979 -0.045 -4.04 + H+ 1.053e-07 9.639e-08 -6.977 -7.016 -0.039 0.00 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 +Cl 6.329e-03 + Cl- 6.329e-03 5.715e-03 -2.199 -2.243 -0.044 18.14 + HCl 1.880e-10 1.898e-10 -9.726 -9.722 0.004 (0) +H(0) 1.313e-25 + H2 6.563e-26 6.578e-26 -25.183 -25.182 0.001 28.61 +Mg 3.165e-03 + Mg+2 3.165e-03 2.154e-03 -2.500 -2.667 -0.167 -21.62 + MgOH+ 8.917e-08 8.111e-08 -7.050 -7.091 -0.041 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.017 -42.016 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.08 -25.18 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -39.12 -42.02 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 10. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.412e-03 8.412e-03 + Mg 4.206e-03 4.206e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.847 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 967 + Density (g/cm³) = 0.99738 + Volume (L) = 1.00303 + Viscosity (mPa s) = 0.89299 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.262e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.587e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.866e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 (36 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.570e-07 1.422e-07 -6.804 -6.847 -0.043 0.00 + OH- 7.996e-08 7.114e-08 -7.097 -7.148 -0.051 -4.02 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 +Cl 8.412e-03 + Cl- 8.412e-03 7.492e-03 -2.075 -2.125 -0.050 18.15 + HCl 3.626e-10 3.671e-10 -9.441 -9.435 0.005 (0) +H(0) 2.856e-25 + H2 1.428e-25 1.432e-25 -24.845 -24.844 0.001 28.61 +Mg 4.206e-03 + Mg+2 4.206e-03 2.728e-03 -2.376 -2.564 -0.188 -21.58 + MgOH+ 7.745e-08 6.963e-08 -7.111 -7.157 -0.046 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.694 -42.692 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.74 -24.84 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -39.80 -42.69 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 11. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.003e-02 1.003e-02 + Mg 5.015e-03 5.015e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.831 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 1144 + Density (g/cm³) = 0.99745 + Volume (L) = 1.00304 + Viscosity (mPa s) = 0.89343 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.504e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.481e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = -6.563e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 (39 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.641e-07 1.477e-07 -6.785 -6.831 -0.046 0.00 + OH- 7.775e-08 6.853e-08 -7.109 -7.164 -0.055 -4.01 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 +Cl 1.003e-02 + Cl- 1.003e-02 8.851e-03 -1.999 -2.053 -0.054 18.16 + HCl 4.436e-10 4.502e-10 -9.353 -9.347 0.006 (0) +H(0) 3.077e-25 + H2 1.538e-25 1.544e-25 -24.813 -24.811 0.002 28.61 +Mg 5.015e-03 + Mg+2 5.015e-03 3.151e-03 -2.300 -2.502 -0.202 -21.55 + MgOH+ 8.682e-08 7.746e-08 -7.061 -7.111 -0.050 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.759 -42.757 0.002 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.71 -24.81 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -39.86 -42.76 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 12. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.113e-02 2.113e-02 + Mg 1.056e-02 1.056e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.752 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 2315 + Density (g/cm³) = 0.99789 + Volume (L) = 1.00312 + Viscosity (mPa s) = 0.89621 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 3.169e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.956e-18 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.632e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (43 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.029e-07 1.769e-07 -6.693 -6.752 -0.059 0.00 + OH- 6.803e-08 5.719e-08 -7.167 -7.243 -0.075 -3.94 + H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07 +Cl 2.113e-02 + Cl- 2.113e-02 1.780e-02 -1.675 -1.750 -0.074 18.21 + HCl 1.052e-09 1.085e-09 -8.978 -8.965 0.013 (0) +H(0) 4.398e-25 + H2 2.199e-25 2.215e-25 -24.658 -24.655 0.003 28.61 +Mg 1.056e-02 + Mg+2 1.056e-02 5.693e-03 -1.976 -2.245 -0.268 -21.42 + MgOH+ 1.359e-07 1.168e-07 -6.867 -6.933 -0.066 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -43.074 -43.071 0.003 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.55 -24.65 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -40.18 -43.07 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 13. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.729e-02 4.729e-02 + Mg 2.364e-02 2.364e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.654 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 4901 + Density (g/cm³) = 0.99893 + Volume (L) = 1.00333 + Viscosity (mPa s) = 0.90225 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 7.093e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.468e-18 + Temperature (°C) = 25.00 + Electrical balance (eq) = -4.546e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (47 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.645e-07 2.220e-07 -6.578 -6.654 -0.076 0.00 + OH- 5.785e-08 4.553e-08 -7.238 -7.342 -0.104 -3.81 + H2O 5.551e+01 9.988e-01 1.744 -0.001 0.000 18.07 +Cl 4.729e-02 + Cl- 4.729e-02 3.740e-02 -1.325 -1.427 -0.102 18.29 + HCl 2.668e-09 2.860e-09 -8.574 -8.544 0.030 (0) +H(0) 6.866e-25 + H2 3.433e-25 3.490e-25 -24.464 -24.457 0.007 28.61 +Mg 2.364e-02 + Mg+2 2.364e-02 1.050e-02 -1.626 -1.979 -0.353 -21.23 + MgOH+ 2.093e-07 1.715e-07 -6.679 -6.766 -0.087 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -43.474 -43.467 0.007 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.36 -24.46 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -40.57 -43.47 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 14. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.792e-02 4.792e-02 + Mg 2.396e-02 2.396e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.652 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 4962 + Density (g/cm³) = 0.99895 + Volume (L) = 1.00333 + Viscosity (mPa s) = 0.90239 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 7.188e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.095e-18 + Temperature (°C) = 25.00 + Electrical balance (eq) = -5.037e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (51 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.657e-07 2.229e-07 -6.576 -6.652 -0.076 0.00 + OH- 5.769e-08 4.535e-08 -7.239 -7.343 -0.105 -3.81 + H2O 5.551e+01 9.988e-01 1.744 -0.001 0.000 18.07 +Cl 4.792e-02 + Cl- 4.792e-02 3.786e-02 -1.319 -1.422 -0.102 18.29 + HCl 2.709e-09 2.907e-09 -8.567 -8.537 0.031 (0) +H(0) 6.920e-25 + H2 3.460e-25 3.518e-25 -24.461 -24.454 0.007 28.61 +Mg 2.396e-02 + Mg+2 2.396e-02 1.060e-02 -1.620 -1.975 -0.354 -21.23 + MgOH+ 2.107e-07 1.725e-07 -6.676 -6.763 -0.087 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -43.481 -43.474 0.007 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.35 -24.45 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -40.58 -43.47 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 15. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.077e-02 5.077e-02 + Mg 2.538e-02 2.538e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.644 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 5233 + Density (g/cm³) = 0.99906 + Volume (L) = 1.00336 + Viscosity (mPa s) = 0.90303 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 7.615e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.718e-18 + Temperature (°C) = 25.00 + Electrical balance (eq) = -7.198e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (55 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.711e-07 2.268e-07 -6.567 -6.644 -0.078 0.00 + OH- 5.700e-08 4.457e-08 -7.244 -7.351 -0.107 -3.79 + H2O 5.551e+01 9.987e-01 1.744 -0.001 0.000 18.07 +Cl 5.077e-02 + Cl- 5.077e-02 3.990e-02 -1.294 -1.399 -0.105 18.30 + HCl 2.893e-09 3.117e-09 -8.539 -8.506 0.032 (0) +H(0) 7.156e-25 + H2 3.578e-25 3.642e-25 -24.446 -24.439 0.008 28.61 +Mg 2.538e-02 + Mg+2 2.538e-02 1.107e-02 -1.595 -1.956 -0.360 -21.21 + MgOH+ 2.170e-07 1.770e-07 -6.664 -6.752 -0.089 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -43.511 -43.504 0.008 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.34 -24.44 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -40.61 -43.50 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 16. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.862e-02 8.862e-02 + Mg 4.431e-02 4.431e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.569 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 8709 + Density (g/cm³) = 1.00056 + Volume (L) = 1.00366 + Viscosity (mPa s) = 0.91129 + Activity of water = 0.998 + Ionic strength (mol/kgw) = 1.329e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.248e-18 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.278e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (59 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.316e-07 2.699e-07 -6.479 -6.569 -0.089 0.00 + OH- 5.059e-08 3.742e-08 -7.296 -7.427 -0.131 -3.65 + H2O 5.551e+01 9.977e-01 1.744 -0.001 0.000 18.07 +Cl 8.862e-02 + Cl- 8.862e-02 6.610e-02 -1.052 -1.180 -0.127 18.38 + HCl 5.395e-09 6.145e-09 -8.268 -8.211 0.057 (0) +H(0) 1.000e-24 + H2 5.001e-25 5.157e-25 -24.301 -24.288 0.013 28.61 +Mg 4.431e-02 + Mg+2 4.431e-02 1.677e-02 -1.354 -1.775 -0.422 -21.05 + MgOH+ 2.864e-07 2.252e-07 -6.543 -6.648 -0.105 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -43.820 -43.807 0.013 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.19 -24.29 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -40.91 -43.81 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 17. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.383e-01 1.383e-01 + Mg 6.917e-02 6.917e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.504 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 13011 + Density (g/cm³) = 1.00250 + Volume (L) = 1.00407 + Viscosity (mPa s) = 0.92183 + Activity of water = 0.996 + Ionic strength (mol/kgw) = 2.075e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -5.726e-18 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.752e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (63 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.935e-07 3.133e-07 -6.405 -6.504 -0.099 0.00 + OH- 4.574e-08 3.220e-08 -7.340 -7.492 -0.152 -3.48 + H2O 5.551e+01 9.965e-01 1.744 -0.002 0.000 18.07 +Cl 1.383e-01 + Cl- 1.383e-01 9.861e-02 -0.859 -1.006 -0.147 18.47 + HCl 8.683e-09 1.064e-08 -8.061 -7.973 0.088 (0) +H(0) 1.325e-24 + H2 6.623e-25 6.948e-25 -24.179 -24.158 0.021 28.61 +Mg 6.917e-02 + Mg+2 6.917e-02 2.353e-02 -1.160 -1.628 -0.468 -20.91 + MgOH+ 3.564e-07 2.718e-07 -6.448 -6.566 -0.118 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -44.087 -44.067 0.021 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.06 -24.16 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -41.17 -44.07 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 18. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.543e-01 1.543e-01 + Mg 7.717e-02 7.717e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.487 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 14348 + Density (g/cm³) = 1.00313 + Volume (L) = 1.00421 + Viscosity (mPa s) = 0.92518 + Activity of water = 0.996 + Ionic strength (mol/kgw) = 2.315e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.084e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -4.882e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (67 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 4.110e-07 3.255e-07 -6.386 -6.487 -0.101 0.00 + OH- 4.456e-08 3.097e-08 -7.351 -7.509 -0.158 -3.43 + H2O 5.551e+01 9.961e-01 1.744 -0.002 0.000 18.07 +Cl 1.543e-01 + Cl- 1.543e-01 1.088e-01 -0.812 -0.964 -0.152 18.49 + HCl 9.720e-09 1.220e-08 -8.012 -7.914 0.099 (0) +H(0) 1.422e-24 + H2 7.112e-25 7.501e-25 -24.148 -24.125 0.023 28.61 +Mg 7.717e-02 + Mg+2 7.717e-02 2.562e-02 -1.113 -1.591 -0.479 -20.87 + MgOH+ 3.762e-07 2.847e-07 -6.425 -6.546 -0.121 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -44.157 -44.134 0.023 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.02 -24.12 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -41.24 -44.13 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 19. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.814e-01 1.814e-01 + Mg 9.069e-02 9.069e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.462 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 16564 + Density (g/cm³) = 1.00418 + Volume (L) = 1.00444 + Viscosity (mPa s) = 0.93080 + Activity of water = 0.995 + Ionic strength (mol/kgw) = 2.721e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.249e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.103e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (71 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 4.390e-07 3.450e-07 -6.358 -6.462 -0.105 0.00 + OH- 4.283e-08 2.921e-08 -7.368 -7.535 -0.166 -3.35 + H2O 5.551e+01 9.954e-01 1.744 -0.002 0.000 18.07 +Cl 1.814e-01 + Cl- 1.814e-01 1.257e-01 -0.741 -0.901 -0.159 18.53 + HCl 1.144e-08 1.493e-08 -7.942 -7.826 0.116 (0) +H(0) 1.583e-24 + H2 7.913e-25 8.425e-25 -24.102 -24.074 0.027 28.61 +Mg 9.069e-02 + Mg+2 9.069e-02 2.912e-02 -1.042 -1.536 -0.493 -20.81 + MgOH+ 4.076e-07 3.050e-07 -6.390 -6.516 -0.126 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -44.262 -44.235 0.027 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -20.97 -24.07 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -41.34 -44.24 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 20. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.854e-01 1.854e-01 + Mg 9.268e-02 9.268e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.459 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 16886 + Density (g/cm³) = 1.00433 + Volume (L) = 1.00447 + Viscosity (mPa s) = 0.93163 + Activity of water = 0.995 + Ionic strength (mol/kgw) = 2.780e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.864e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.228e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (75 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 4.429e-07 3.477e-07 -6.354 -6.459 -0.105 0.00 + OH- 4.260e-08 2.897e-08 -7.371 -7.538 -0.167 -3.34 + H2O 5.551e+01 9.953e-01 1.744 -0.002 0.000 18.07 +Cl 1.854e-01 + Cl- 1.854e-01 1.281e-01 -0.732 -0.892 -0.160 18.53 + HCl 1.169e-08 1.535e-08 -7.932 -7.814 0.118 (0) +H(0) 1.606e-24 + H2 8.029e-25 8.560e-25 -24.095 -24.068 0.028 28.61 +Mg 9.268e-02 + Mg+2 9.268e-02 2.963e-02 -1.033 -1.528 -0.495 -20.80 + MgOH+ 4.120e-07 3.079e-07 -6.385 -6.512 -0.127 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -44.277 -44.249 0.028 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -20.97 -24.07 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -41.36 -44.25 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 21. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.520e-01 2.520e-01 + Mg 1.260e-01 1.260e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.408 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 22130 + Density (g/cm³) = 1.00691 + Volume (L) = 1.00505 + Viscosity (mPa s) = 0.94534 + Activity of water = 0.994 + Ionic strength (mol/kgw) = 3.780e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.643e-19 + Temperature (°C) = 25.00 + Electrical balance (eq) = -5.168e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 (79 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.050e-07 3.908e-07 -6.297 -6.408 -0.111 0.00 + OH- 3.928e-08 2.573e-08 -7.406 -7.590 -0.184 -3.15 + H2O 5.551e+01 9.936e-01 1.744 -0.003 0.000 18.07 +Cl 2.520e-01 + Cl- 2.520e-01 1.686e-01 -0.599 -0.773 -0.174 18.61 + HCl 1.567e-08 2.270e-08 -7.805 -7.644 0.161 (0) +H(0) 1.983e-24 + H2 9.913e-25 1.081e-24 -24.004 -23.966 0.038 28.61 +Mg 1.260e-01 + Mg+2 1.260e-01 3.817e-02 -0.900 -1.418 -0.519 -20.68 + MgOH+ 4.814e-07 3.523e-07 -6.318 -6.453 -0.136 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -44.491 -44.454 0.038 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -20.86 -23.97 -3.10 H2 + H2O(g) -1.51 -0.00 1.50 H2O + O2(g) -41.56 -44.45 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 22. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.651e-01 3.651e-01 + Mg 1.825e-01 1.825e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.341 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 30524 + Density (g/cm³) = 1.01126 + Volume (L) = 1.00605 + Viscosity (mPa s) = 0.96835 + Activity of water = 0.991 + Ionic strength (mol/kgw) = 5.476e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.163e-10 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.461e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 (82 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.993e-07 4.563e-07 -6.222 -6.341 -0.118 0.00 + OH- 3.514e-08 2.197e-08 -7.454 -7.658 -0.204 -2.84 + H2O 5.551e+01 9.907e-01 1.744 -0.004 0.000 18.07 +Cl 3.651e-01 + Cl- 3.651e-01 2.351e-01 -0.438 -0.629 -0.191 18.72 + HCl 2.160e-08 3.695e-08 -7.665 -7.432 0.233 (0) +H(0) 2.599e-24 + H2 1.299e-24 1.474e-24 -23.886 -23.831 0.055 28.61 +Mg 1.825e-01 + Mg+2 1.825e-01 5.307e-02 -0.739 -1.275 -0.536 -20.52 + MgOH+ 5.859e-07 4.183e-07 -6.232 -6.378 -0.146 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -44.780 -44.725 0.055 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -20.73 -23.83 -3.10 H2 + H2O(g) -1.51 -0.00 1.50 H2O + O2(g) -41.83 -44.73 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 23. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.667e-01 3.667e-01 + Mg 1.834e-01 1.834e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.340 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 30642 + Density (g/cm³) = 1.01132 + Volume (L) = 1.00607 + Viscosity (mPa s) = 0.96868 + Activity of water = 0.991 + Ionic strength (mol/kgw) = 5.500e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.192e-10 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.503e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 (85 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.006e-07 4.572e-07 -6.221 -6.340 -0.118 0.00 + OH- 3.509e-08 2.193e-08 -7.455 -7.659 -0.204 -2.84 + H2O 5.551e+01 9.906e-01 1.744 -0.004 0.000 18.07 +Cl 3.667e-01 + Cl- 3.667e-01 2.360e-01 -0.436 -0.627 -0.191 18.72 + HCl 2.168e-08 3.717e-08 -7.664 -7.430 0.234 (0) +H(0) 2.608e-24 + H2 1.304e-24 1.480e-24 -23.885 -23.830 0.055 28.61 +Mg 1.834e-01 + Mg+2 1.833e-01 5.329e-02 -0.737 -1.273 -0.537 -20.51 + MgOH+ 5.873e-07 4.192e-07 -6.231 -6.378 -0.146 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -44.784 -44.729 0.055 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -20.73 -23.83 -3.10 H2 + H2O(g) -1.51 -0.00 1.50 H2O + O2(g) -41.84 -44.73 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 24. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.454e-01 4.454e-01 + Mg 2.227e-01 2.227e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.301 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 36174 + Density (g/cm³) = 1.01432 + Volume (L) = 1.00679 + Viscosity (mPa s) = 0.98459 + Activity of water = 0.989 + Ionic strength (mol/kgw) = 6.681e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.790e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.888e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (89 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.623e-07 5.000e-07 -6.179 -6.301 -0.122 0.00 + OH- 3.282e-08 2.001e-08 -7.484 -7.699 -0.215 -2.64 + H2O 5.551e+01 9.886e-01 1.744 -0.005 0.000 18.07 +Cl 4.454e-01 + Cl- 4.454e-01 2.812e-01 -0.351 -0.551 -0.200 18.79 + HCl 2.517e-08 4.844e-08 -7.599 -7.315 0.284 (0) +H(0) 3.035e-24 + H2 1.518e-24 1.770e-24 -23.819 -23.752 0.067 28.61 +Mg 2.227e-01 + Mg+2 2.227e-01 6.428e-02 -0.652 -1.192 -0.540 -20.42 + MgOH+ 6.546e-07 4.614e-07 -6.184 -6.336 -0.152 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -44.953 -44.886 0.067 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -20.65 -23.75 -3.10 H2 + H2O(g) -1.51 -0.00 1.50 H2O + O2(g) -41.99 -44.89 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 25. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.684e-01 4.684e-01 + Mg 2.342e-01 2.342e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.290 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 37745 + Density (g/cm³) = 1.01519 + Volume (L) = 1.00700 + Viscosity (mPa s) = 0.98921 + Activity of water = 0.988 + Ionic strength (mol/kgw) = 7.025e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.145e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = 6.421e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (93 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.799e-07 5.123e-07 -6.168 -6.290 -0.123 0.00 + OH- 3.223e-08 1.952e-08 -7.492 -7.709 -0.218 -2.58 + H2O 5.551e+01 9.881e-01 1.744 -0.005 0.000 18.07 +Cl 4.684e-01 + Cl- 4.684e-01 2.943e-01 -0.329 -0.531 -0.202 18.81 + HCl 2.609e-08 5.193e-08 -7.584 -7.285 0.299 (0) +H(0) 3.161e-24 + H2 1.580e-24 1.858e-24 -23.801 -23.731 0.070 28.61 +Mg 2.342e-01 + Mg+2 2.342e-01 6.760e-02 -0.630 -1.170 -0.540 -20.39 + MgOH+ 6.737e-07 4.734e-07 -6.172 -6.325 -0.153 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -44.999 -44.928 0.070 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -20.63 -23.73 -3.10 H2 + H2O(g) -1.51 -0.01 1.50 H2O + O2(g) -42.04 -44.93 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 26. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 6.352e-01 6.352e-01 + Mg 3.176e-01 3.176e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.222 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 48673 + Density (g/cm³) = 1.02149 + Volume (L) = 1.00857 + Viscosity (mPa s) = 1.02278 + Activity of water = 0.984 + Ionic strength (mol/kgw) = 9.528e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.134e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.272e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (97 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.060e-07 6.001e-07 -6.094 -6.222 -0.128 0.00 + OH- 2.848e-08 1.659e-08 -7.545 -7.780 -0.235 -2.18 + H2O 5.551e+01 9.838e-01 1.744 -0.007 0.000 18.07 +Cl 6.352e-01 + Cl- 6.352e-01 3.882e-01 -0.197 -0.411 -0.214 18.92 + HCl 3.154e-08 8.025e-08 -7.501 -7.096 0.406 (0) +H(0) 4.094e-24 + H2 2.047e-24 2.549e-24 -23.689 -23.594 0.095 28.61 +Mg 3.176e-01 + Mg+2 3.176e-01 9.372e-02 -0.498 -1.028 -0.530 -20.21 + MgOH+ 8.090e-07 5.579e-07 -6.092 -6.253 -0.161 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -45.302 -45.207 0.095 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -20.49 -23.59 -3.10 H2 + H2O(g) -1.51 -0.01 1.50 H2O + O2(g) -42.31 -45.21 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 27. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 7.886e-01 7.886e-01 + Mg 3.943e-01 3.943e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.167 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 58042 + Density (g/cm³) = 1.02722 + Volume (L) = 1.01005 + Viscosity (mPa s) = 1.05364 + Activity of water = 0.980 + Ionic strength (mol/kgw) = 1.183e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.250e-14 + Temperature (°C) = 25.00 + Electrical balance (eq) = 9.816e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (101 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.220e-07 6.810e-07 -6.035 -6.167 -0.132 0.00 + OH- 2.569e-08 1.456e-08 -7.590 -7.837 -0.246 -1.82 + H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.07 +Cl 7.886e-01 + Cl- 7.886e-01 4.737e-01 -0.103 -0.325 -0.221 19.02 + HCl 3.486e-08 1.111e-07 -7.458 -6.954 0.503 (0) +H(0) 5.001e-24 + H2 2.500e-24 3.283e-24 -23.602 -23.484 0.118 28.61 +Mg 3.943e-01 + Mg+2 3.943e-01 1.214e-01 -0.404 -0.916 -0.512 -20.07 + MgOH+ 9.312e-07 6.340e-07 -6.031 -6.198 -0.167 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -45.549 -45.430 0.118 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -20.38 -23.48 -3.10 H2 + H2O(g) -1.51 -0.01 1.50 H2O + O2(g) -42.54 -45.43 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 28. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 7.964e-01 7.964e-01 + Mg 3.982e-01 3.982e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.164 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 58503 + Density (g/cm³) = 1.02751 + Volume (L) = 1.01013 + Viscosity (mPa s) = 1.05521 + Activity of water = 0.980 + Ionic strength (mol/kgw) = 1.195e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.570e-14 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.076e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (105 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.280e-07 6.852e-07 -6.032 -6.164 -0.132 0.00 + OH- 2.556e-08 1.447e-08 -7.592 -7.839 -0.247 -1.80 + H2O 5.551e+01 9.797e-01 1.744 -0.009 0.000 18.07 +Cl 7.964e-01 + Cl- 7.964e-01 4.780e-01 -0.099 -0.321 -0.222 19.02 + HCl 3.499e-08 1.128e-07 -7.456 -6.948 0.508 (0) +H(0) 5.049e-24 + H2 2.524e-24 3.324e-24 -23.598 -23.478 0.119 28.61 +Mg 3.982e-01 + Mg+2 3.982e-01 1.229e-01 -0.400 -0.911 -0.511 -20.06 + MgOH+ 9.374e-07 6.379e-07 -6.028 -6.195 -0.167 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -45.560 -45.441 0.119 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -20.38 -23.48 -3.10 H2 + H2O(g) -1.51 -0.01 1.50 H2O + O2(g) -42.55 -45.44 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 29. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.311e+00 1.311e+00 + Mg 6.556e-01 6.556e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.010 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 85982 + Density (g/cm³) = 1.04633 + Volume (L) = 1.01538 + Viscosity (mPa s) = 1.16037 + Activity of water = 0.967 + Ionic strength (mol/kgw) = 1.967e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.612e-11 + Temperature (°C) = 25.00 + Electrical balance (eq) = 9.058e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 (109 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.345e-06 9.769e-07 -5.871 -6.010 -0.139 0.00 + OH- 1.881e-08 1.001e-08 -7.726 -7.999 -0.274 -0.67 + H2O 5.551e+01 9.666e-01 1.744 -0.015 0.000 18.07 +Cl 1.311e+00 + Cl- 1.311e+00 7.646e-01 0.118 -0.117 -0.234 19.28 + HCl 3.744e-08 2.573e-07 -7.427 -6.590 0.837 (0) +H(0) 8.591e-24 + H2 4.295e-24 6.756e-24 -23.367 -23.170 0.197 28.61 +Mg 6.556e-01 + Mg+2 6.556e-01 2.514e-01 -0.183 -0.600 -0.416 -19.63 + MgOH+ 1.364e-06 9.031e-07 -5.865 -6.044 -0.179 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.266 -46.069 0.197 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -20.07 -23.17 -3.10 H2 + H2O(g) -1.52 -0.01 1.50 H2O + O2(g) -43.18 -46.07 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 30. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.979e+00 1.979e+00 + Mg 9.895e-01 9.895e-01 + +----------------------------Description of solution---------------------------- + + pH = 5.844 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 114359 + Density (g/cm³) = 1.06993 + Volume (L) = 1.02270 + Viscosity (mPa s) = 1.30540 + Activity of water = 0.950 + Ionic strength (mol/kgw) = 2.968e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.064e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.942e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (114 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.996e-06 1.432e-06 -5.700 -5.844 -0.144 0.00 + OH- 1.323e-08 6.712e-09 -7.878 -8.173 -0.295 0.72 + H2O 5.551e+01 9.495e-01 1.744 -0.022 0.000 18.07 +Cl 1.979e+00 + Cl- 1.979e+00 1.146e+00 0.296 0.059 -0.237 19.54 + HCl 3.082e-08 5.653e-07 -7.511 -6.248 1.263 (0) +H(0) 1.465e-23 + H2 7.327e-24 1.451e-23 -23.135 -22.838 0.297 28.61 +Mg 9.895e-01 + Mg+2 9.895e-01 5.426e-01 -0.005 -0.266 -0.261 -19.14 + MgOH+ 2.013e-06 1.306e-06 -5.696 -5.884 -0.188 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -47.045 -46.749 0.297 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -19.74 -22.84 -3.10 H2 + H2O(g) -1.53 -0.02 1.50 H2O + O2(g) -43.86 -46.75 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 31. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.196e+00 3.196e+00 + Mg 1.598e+00 1.598e+00 + +----------------------------Description of solution---------------------------- + + pH = 5.585 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 148497 + Density (g/cm³) = 1.11072 + Volume (L) = 1.03733 + Viscosity (mPa s) = 1.62317 + Activity of water = 0.918 + Ionic strength (mol/kgw) = 4.795e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.601e-12 + Temperature (°C) = 25.00 + Electrical balance (eq) = 5.312e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 5 (119 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.671e-06 2.602e-06 -5.435 -5.585 -0.149 0.00 + OH- 7.421e-09 3.573e-09 -8.130 -8.447 -0.317 3.15 + H2O 5.551e+01 9.185e-01 1.744 -0.037 0.000 18.07 +Cl 3.196e+00 + Cl- 3.196e+00 1.892e+00 0.505 0.277 -0.228 19.90 + HCl 1.545e-08 1.696e-06 -7.811 -5.771 2.041 (0) +H(0) 3.179e-23 + H2 1.589e-23 4.794e-23 -22.799 -22.319 0.479 28.61 +Mg 1.598e+00 + Mg+2 1.598e+00 1.825e+00 0.204 0.261 0.058 -18.30 + MgOH+ 3.679e-06 2.339e-06 -5.434 -5.631 -0.197 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -48.295 -47.815 0.479 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -19.22 -22.32 -3.10 H2 + H2O(g) -1.54 -0.04 1.50 H2O + O2(g) -44.92 -47.82 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 32. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.582e+00 4.582e+00 + Mg 2.291e+00 2.291e+00 + +----------------------------Description of solution---------------------------- + + pH = 5.321 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 163460 + Density (g/cm³) = 1.15382 + Volume (L) = 1.05576 + Viscosity (mPa s) = 2.13997 + Activity of water = 0.883 + Ionic strength (mol/kgw) = 6.874e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.225e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.864e-11 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 (126 overall) + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.791e-06 4.777e-06 -5.168 -5.321 -0.153 0.00 + OH- 4.030e-09 1.871e-09 -8.395 -8.728 -0.333 5.83 + H2O 5.551e+01 8.831e-01 1.744 -0.054 0.000 18.07 +Cl 4.582e+00 + Cl- 4.582e+00 2.844e+00 0.661 0.454 -0.207 20.22 + HCl 5.556e-09 4.679e-06 -8.255 -5.330 2.925 (0) +H(0) 6.636e-23 + H2 3.318e-23 1.615e-22 -22.479 -21.792 0.687 28.61 +Mg 2.291e+00 + Mg+2 2.291e+00 6.345e+00 0.360 0.802 0.442 -17.39 + MgOH+ 6.792e-06 4.259e-06 -5.168 -5.371 -0.203 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -49.592 -48.904 0.687 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -18.69 -21.79 -3.10 H2 + H2O(g) -1.56 -0.05 1.50 H2O + O2(g) -46.01 -48.90 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 33. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.920e+00 5.920e+00 + Mg 2.960e+00 2.960e+00 + +----------------------------Description of solution---------------------------- + + pH = 5.082 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 159352 + Density (g/cm³) = 1.19219 + Volume (L) = 1.07520 + Viscosity (mPa s) = 2.89592 + Activity of water = 0.849 + Ionic strength (mol/kgw) = 8.880e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.820e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 8.054e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 (133 overall) + Total H = 1.110125e+02 + Total O = 5.550623e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.182e-05 8.274e-06 -4.927 -5.082 -0.155 0.00 + OH- 2.290e-09 1.039e-09 -8.640 -8.984 -0.343 8.35 + H2O 5.551e+01 8.490e-01 1.744 -0.071 0.000 18.07 +Cl 5.920e+00 + Cl- 5.920e+00 3.886e+00 0.772 0.589 -0.183 20.47 + HCl 1.841e-09 1.108e-05 -8.735 -4.956 3.779 (0) +H(0) 1.254e-22 + H2 6.272e-23 4.846e-22 -22.203 -21.315 0.888 28.61 +Mg 2.960e+00 + Mg+2 2.960e+00 1.972e+01 0.471 1.295 0.824 -16.53 + MgOH+ 1.182e-05 7.349e-06 -4.927 -5.134 -0.206 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -50.781 -49.893 0.888 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -18.21 -21.31 -3.10 H2 + H2O(g) -1.57 -0.07 1.50 H2O + O2(g) -47.00 -49.89 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 34. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 7.216e+00 7.216e+00 + Mg 3.608e+00 3.608e+00 + +----------------------------Description of solution---------------------------- + + pH = 4.860 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 145071 + Density (g/cm³) = 1.22644 + Volume (L) = 1.09549 + Viscosity (mPa s) = 3.97902 + Activity of water = 0.816 + Ionic strength (mol/kgw) = 1.082e+01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.855e-13 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.208e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 (139 overall) + Total H = 1.110125e+02 + Total O = 5.550624e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.979e-05 1.380e-05 -4.704 -4.860 -0.156 0.00 + OH- 1.342e-09 5.984e-10 -8.872 -9.223 -0.351 10.76 + H2O 5.551e+01 8.160e-01 1.744 -0.088 0.000 18.07 +Cl 7.216e+00 + Cl- 7.216e+00 5.029e+00 0.858 0.701 -0.157 20.68 + HCl 5.914e-10 2.391e-05 -9.228 -4.621 4.607 (0) +H(0) 2.231e-22 + H2 1.115e-22 1.349e-21 -21.953 -20.870 1.082 28.61 +Mg 3.608e+00 + Mg+2 3.608e+00 5.695e+01 0.557 1.755 1.198 -15.71 + MgOH+ 1.979e-05 1.222e-05 -4.704 -4.913 -0.209 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.899 -50.816 1.082 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -17.77 -20.87 -3.10 H2 + H2O(g) -1.59 -0.09 1.50 H2O + O2(g) -47.92 -50.82 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 35. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.432e+00 8.432e+00 + Mg 4.216e+00 4.216e+00 + +----------------------------Description of solution---------------------------- + + pH = 4.657 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 127942 + Density (g/cm³) = 1.25604 + Volume (L) = 1.11576 + Viscosity (mPa s) = 5.41329 + Activity of water = 0.785 + Ionic strength (mol/kgw) = 1.265e+01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.693e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.142e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 9 (148 overall) + Total H = 1.110125e+02 + Total O = 5.550625e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.165e-05 2.202e-05 -4.500 -4.657 -0.158 0.00 + OH- 8.197e-10 3.608e-10 -9.086 -9.443 -0.356 13.00 + H2O 5.551e+01 7.850e-01 1.744 -0.105 0.000 18.07 +Cl 8.432e+00 + Cl- 8.432e+00 6.235e+00 0.926 0.795 -0.131 20.85 + HCl 1.959e-10 4.730e-05 -9.708 -4.325 5.383 (0) +H(0) 3.733e-22 + H2 1.866e-22 3.434e-21 -21.729 -20.464 1.265 28.61 +Mg 4.216e+00 + Mg+2 4.216e+00 1.504e+02 0.625 2.177 1.552 -14.94 + MgOH+ 3.165e-05 1.947e-05 -4.500 -4.711 -0.211 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -52.927 -51.662 1.265 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -17.36 -20.46 -3.10 H2 + H2O(g) -1.61 -0.11 1.50 H2O + O2(g) -48.77 -51.66 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 36. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 9.492e+00 9.492e+00 + Mg 4.746e+00 4.746e+00 + +----------------------------Description of solution---------------------------- + + pH = 4.484 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 112734 + Density (g/cm³) = 1.27990 + Volume (L) = 1.13439 + Viscosity (mPa s) = 7.07641 + Activity of water = 0.758 + Ionic strength (mol/kgw) = 1.424e+01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.803e-15 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.498e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 8 (156 overall) + Total H = 1.110125e+02 + Total O = 5.550626e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 4.730e-05 3.285e-05 -4.325 -4.484 -0.158 0.00 + OH- 5.357e-10 2.336e-10 -9.271 -9.632 -0.361 14.94 + H2O 5.551e+01 7.580e-01 1.744 -0.120 0.000 18.07 +Cl 9.492e+00 + Cl- 9.492e+00 7.404e+00 0.977 0.869 -0.108 20.98 + HCl 7.302e-11 8.378e-05 -10.137 -4.077 6.060 (0) +H(0) 5.757e-22 + H2 2.879e-22 7.638e-21 -21.541 -20.117 1.424 28.61 +Mg 4.746e+00 + Mg+2 4.746e+00 3.461e+02 0.676 2.539 1.863 -14.28 + MgOH+ 4.729e-05 2.899e-05 -4.325 -4.538 -0.212 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -53.810 -52.387 1.424 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -17.02 -20.12 -3.10 H2 + H2O(g) -1.62 -0.12 1.50 H2O + O2(g) -49.49 -52.39 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 37. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.049e+01 1.049e+01 + Mg 5.243e+00 5.243e+00 + +----------------------------Description of solution---------------------------- + + pH = 4.323 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 99350 + Density (g/cm³) = 1.30070 + Volume (L) = 1.15264 + Viscosity (mPa s) = 9.05357 + Activity of water = 0.733 + Ionic strength (mol/kgw) = 1.573e+01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.249e-14 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.983e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 (163 overall) + Total H = 1.110126e+02 + Total O = 5.550629e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.854e-05 4.753e-05 -4.164 -4.323 -0.159 0.00 + OH- 3.605e-10 1.560e-10 -9.443 -9.807 -0.364 16.75 + H2O 5.551e+01 7.326e-01 1.744 -0.135 0.000 18.07 +Cl 1.049e+01 + Cl- 1.049e+01 8.609e+00 1.021 0.935 -0.086 21.10 + HCl 2.850e-11 1.410e-04 -10.545 -3.851 6.694 (0) +H(0) 8.554e-22 + H2 4.277e-22 1.600e-20 -21.369 -19.796 1.573 28.61 +Mg 5.243e+00 + Mg+2 5.243e+00 7.490e+02 0.720 2.874 2.155 -13.66 + MgOH+ 6.854e-05 4.191e-05 -4.164 -4.378 -0.214 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -54.631 -53.058 1.573 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -16.69 -19.80 -3.10 H2 + H2O(g) -1.64 -0.14 1.50 H2O + O2(g) -50.17 -53.06 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 6. +------------------------------------ + diff --git a/mytest/Na_MgCl_101.sel b/mytest/Na_MgCl_101.sel new file mode 100644 index 000000000..153bd9329 --- /dev/null +++ b/mytest/Na_MgCl_101.sel @@ -0,0 +1,85 @@ + Mu SC + 0.000501593160 62.0533861956 + 0.001003104166 123.2855882289 + 0.005015308118 601.0720005616 + 0.010031110802 1181.4148713380 + 0.020066114253 2309.4201059924 + 0.050191120111 5543.3102507317 + 0.100470125484 10651.4593806417 + 0.125640127358 13118.7147578623 + 0.150840128932 15542.6165861347 + 0.176060130288 17928.2727801934 + 0.201310131480 20281.0508335474 + 0.251840133498 24895.1924357330 + 0.302490135171 29409.8909197906 + 0.404070137844 38181.2046070776 + 0.506030139947 46658.3976183913 + 0.608440141690 54884.1499923693 + 0.711170143181 62871.3622405102 + 0.814380144492 70648.0324857727 + 0.917990145662 78218.7491820877 + 1.022000146720 85591.4296415320 + 1.231400148575 99776.8253849247 + 1.442600150153 113236.6178263683 + 1.655600151511 125990.4182278722 + 1.870500152681 138057.7343924355 + 2.087200153685 149444.0045871105 + 2.638300155577 175064.1334007439 + 3.202500156722 196720.4049579882 + 3.780700157254 214623.6117114779 + 4.373800157288 229012.8804809664 + 4.982800156910 240154.2104401269 + 5.609200156189 248334.4138215747 + 6.058700155507 252450.7758830239 + 0.759100995153 53303.4304332628 + 1.533477044100 94617.3455687648 + 3.134918965842 156168.6355217747 + 4.817448666940 194546.4435215778 + 6.220342620081 210662.2750604615 + 1.012169560938 59514.7886749004 + 2.045281880236 102919.5391462349 + 4.186082875445 161431.7744457031 + 6.445594414588 188242.5209098583 + 8.160359270848 190440.4613888952 + 1.265272760550 65295.0973102992 + 2.557557258796 110336.1773444445 + 5.241791568704 163505.0453127352 + 8.090815218454 174144.1879416903 + 9.897657505117 164623.0805488452 + 0.000226519637 19.0919651531 + 0.000510850542 42.6480010294 + 0.000840180796 69.6297796501 + 0.001606264888 131.5412303817 + 0.003061566793 246.9053172872 + 0.004269137997 341.0370471618 + 0.006285340163 495.7569437316 + 0.007873141543 615.8796119134 + 0.009493727011 737.1809205050 + 0.012618602152 967.9382511292 + 0.015044990484 1144.6677437685 + 0.031688931088 2315.4839771790 + 0.070928845898 4901.8854747777 + 0.071882844263 4962.6518683383 + 0.076151837105 5233.5747981106 + 0.132929758752 8709.0756125954 + 0.207509680632 13011.5168042960 + 0.231509658661 14348.4387514612 + 0.272069623827 16564.1825068384 + 0.278039618904 16886.0345945596 + 0.377969542217 22130.8153280483 + 0.547589428924 30524.5375626777 + 0.550049427379 30642.2567763372 + 0.668129353057 36174.2491098793 + 0.702539332417 37745.0699773339 + 0.952799187891 48673.9587956092 + 1.182899059625 58042.4281421150 + 1.194599053150 58503.0433464714 + 1.966798617853 85982.5094191716 + 2.968497969099 114359.5247633183 + 4.794596313356 148497.2752699248 + 6.873593206247 163460.1722427307 + 8.879988180280 159352.2053214722 + 10.823980215391 145071.9207017220 + 12.647968347582 127942.1826196507 + 14.237952705599 112734.3616127833 + 15.728931457166 99350.8608956938 diff --git a/mytest/Tn_M_M2Cl b/mytest/Tn_M_M2Cl new file mode 100644 index 000000000..2dff8d6ab --- /dev/null +++ b/mytest/Tn_M_M2Cl @@ -0,0 +1,182 @@ +database ../database/pitzer.dat +SELECTED_OUTPUT 101 + -file Tn_M_M2Cl_101.sel +USER_PUNCH 101 + -headings Mu SC + -start +10 PUNCH STR_F$(MU, 20, 12) +20 PUNCH STR_F$(SC, 20, 10) + -end +#PRINT; -reset false +SOLUTION_SPREAD +-units mol/kgw +Number Cl pH +1 0.005 3 charge +2 0.01 3 charge +3 0.02 3 charge +4 0.05 3 charge +5 0.1 3 charge +6 0.2 3 charge +7 0.5 3 charge +8 1 1 charge +9 2 1 charge +10 3 1 charge +11 4 1 charge +12 5 1 charge +13 6 1 charge +14 7 1 charge +15 8 1 charge +16 9 1 charge +17 10 1 charge +USER_GRAPH 1 +-initial_solutions true +-axis_titles "Cl / mol/kgw" "cation transport number (-)" +-headings H+ + +360 plot_xy tot("Cl"), L_H(cell_no ), line_width = 0 +362 plot_xy tot("Cl"), t_sc("H+"), color = Red, symbol_size = 0 + + # eqns from Hamer & DeWane for L_H +41 dim l_H(50) : mcl = tot("Cl") +42 L_H(cell_no) = 0.821 + 0.0457 * mcl^0.5 - 2.476e-2 * mcl - 1.90e-4 * mcl^2 - 1.45e-5 * mmcl^3 + +290 dev = 1 - L_H(cell_no ) / t_sc("H+") +310 if cell_no = 1 then put(0, 3) : put(0, 4) +322 put(dev^2 + get(3), 3) : put(1 + get(4), 4) +330 if cell_no = 17 then print 's.d. for t_sc of H+ ' + str_f$((get(3) / get(4) )^0.5 * 1e2, 0, 2) + '% for '+ str_f$(get(4), 0, 0) + ' samples.' +END + +SOLUTION_SPREAD +-units mol/kgw +number Cl Na pH # NaCl Cl mol/L +1 0.01 0.01 7 charge # 0.3918 +2 0.02 0.02 7 charge # 0.3902 +3 0.05 0.05 7 charge # 0.3876 +4 0.1 0.1 7 charge # 0.3854 +5 0.2 0.2 7 charge # 0.3821 +6 0.25 0.25 7 charge # 0.379 +7 0.5 0.5 7 charge # 0.372 +8 0.75 0.75 7 charge # 0.369 +9 1 1 7 charge # 0.366 +10 1.25 1.25 7 charge # 0.364 +11 1.5 1.5 7 charge # 0.363 +12 1.75 1.75 7 charge # 0.362 +13 2 2 7 charge # 0.360 +14 2.25 2.25 7 charge # 0.359 +15 2.5 2.5 7 charge # 0.358 +16 2.75 2.75 7 charge # 0.357 +17 3 3 7 charge # 0.356 +18 3.5 3.5 7 charge # 0.354 +19 4 4 7 charge # 0.353 +20 4.5 4.5 7 charge # 0.353 +21 5 5 7 charge # 0.353 +22 5.5 5.5 7 charge # 0.352 +23 6 6 7 charge # 0.352 +USER_GRAPH 1 +-headings Na+ +360 plot_xy tot("Cl"), HB(cell_no), line_width = 0 +362 plot_xy tot("Cl"), t_sc("Na+"), color = Green, symbol_size = 0 + +# t_Na, R&S, Panopoulos +10 DATA 0.3918, 0.3902, 0.3876, 0.3854, 0.3821, 0.379, 0.372, 0.369, 0.366, 0.364, 0.363, 0.362, 0.360, 0.359, 0.358, 0.357, 0.356, 0.354, 0.353, 0.353, 0.353, 0.352, 0.352 +20 restore 10 : dim HB(100) : for i = 1 to cell_no : READ HB(i) : next i + +292 dev = 1 - HB(cell_no) / t_sc("Na+") +310 if cell_no = 1 then put(0, 3) : put(0, 4) +322 put(dev^2 + get(3), 3) : put(1 + get(4), 4) +332 if cell_no = 23 then print 's.d. for t_sc of Na+ ' + str_f$((get(3) / get(4) )^0.5 * 1e2, 0, 2) + '% for '+ str_f$(get(4), 0, 0) + ' samples.' +END + + +SOLUTION_SPREAD +-units mol/kgw +number Cl K pH +1 0.00100 0.00100 7 charge +2 0.00201 0.00201 7 charge +3 0.00502 0.00502 7 charge +4 0.01003 0.01003 7 charge +5 0.02007 0.02007 7 charge +6 0.05022 0.05022 7 charge +7 0.10058 0.10058 7 charge +8 0.20172 0.20172 7 charge +9 0.50869 0.50869 7 charge +10 1.03280 1.03280 7 charge +11 3.313 3.313 7 charge + +USER_GRAPH 1 +-headings K+ +360 plot_xy tot("Cl"), HB(cell_no), line_width = 0 +362 plot_xy tot("Cl"), t_sc("K+"), color = Blue, symbol_size = 0 + +# transport nrs from R&S and King_MCl +10 DATA 0.4903, 0.4903, 0.4905, 0.4902, 0.4901, 0.490, 0.4898, 0.4892, 0.4887, 0.4875, 0.4857 +20 restore 10 : dim HB(70) : for i = 1 to cell_no : READ HB(i) : next i + +292 dev = 1 - HB(cell_no) / t_sc("K+") +310 if cell_no = 1 then put(0, 3) : put(0, 4) +322 put(dev^2 + get(3), 3) : put(1 + get(4), 4) +332 if cell_no = 11 then print 's.d. for t_sc of K+ ' + str_f$((get(3) / get(4) )^0.5 * 1e2, 0, 2) + '% for '+ str_f$(get(4), 0, 0) + ' samples.' +END + + +SOLUTION_SPREAD +-units mol/kgw +number pH Mg Cl +1 7 charge 0.10037 0.20074 +2 7 charge 0.201415 0.40283 +3 7 charge 0.40391 0.80782 +4 7 charge 0.5066 1.0132 +5 7 charge 0.5066 1.0132 +6 7 charge 1.0268 2.0536 +7 7 charge 1.34705 2.6941 +8 7 charge 2.1016 4.2032 +9 7 charge 2.43315 4.8663 +10 7 charge 3.3725 6.7450 +11 7 charge 3.7371 7.4742 + +USER_GRAPH 1 +-headings Mg+2 +360 plot_xy tot("Cl"), (1 - HB(cell_no)), line_width = 0 +362 plot_xy tot("Cl"), t_sc("Mg+2"), color = Orange, symbol_size = 0 + +# t_Cl from Schoenert... +10 DATA 0.6410, 0.6610, 0.6809, 0.6878, 0.6860, 0.7166, 0.7309, 0.7549, 0.7771, 0.7905, 0.8014 +20 restore 10 : dim HB(50) : for i = 1 to cell_no : READ HB(i) : next i + +292 dev = 1 - (1 - HB(cell_no)) / t_sc("Mg+2") +310 if cell_no = 1 then put(0, 3) : put(0, 4) +322 put(dev^2 + get(3), 3) : put(1 + get(4), 4) +332 if cell_no = 11 then print 's.d. for t_sc of Mg+2 ' + str_f$((get(3) / get(4) )^0.5 * 1e2, 0, 2) + '% for '+ str_f$(get(4), 0, 0) + ' samples.' +END + +SOLUTION_SPREAD +-units mol/kgw +number Ca Cl +1 2.51E-03 5.02E-03 +2 5.02E-03 1.00E-02 +3 5.02E-03 1.00E-02 +4 1.00E-02 2.01E-02 +5 1.00E-02 2.01E-02 +6 1.51E-02 3.01E-02 +7 2.51E-02 5.02E-02 +8 2.51E-02 5.02E-02 +9 3.51E-02 7.03E-02 +10 5.02E-02 1.00E-01 +11 5.02E-02 1.00E-01 +12 7.53E-02 1.51E-01 +13 1.01E-01 2.01E-01 + +USER_GRAPH 1 +-headings Ca+2 +360 plot_xy tot("Cl"), HB(cell_no), line_width = 0 +362 plot_xy tot("Cl"), t_sc("Ca+2"), color = Magenta, symbol_size = 0 + +# tCa from Shedlovsky; Keenan +10 DATA 0.4307, 0.4264, 0.4277, 0.422, 0.4234, 0.4202, 0.414, 0.4151, 0.4113, 0.406, 0.407, 0.401, 0.3953 +20 restore 10 : dim HB(50) : for i = 1 to cell_no : READ HB(i) : next i + +292 dev = 1 - HB(cell_no) / t_sc("Ca+2") +310 if cell_no = 1 then put(0, 3) : put(0, 4) +322 put(dev^2 + get(3), 3) : put(1 + get(4), 4) +332 if cell_no = 13 then print 's.d. for t_sc of Ca+2 ' + str_f$((get(3) / get(4) )^0.5 * 1e2, 0, 2) + '% for '+ str_f$(get(4), 0, 0) + ' samples.' +END diff --git a/mytest/hittorf1 b/mytest/hittorf1 new file mode 100644 index 000000000..66b6f41bb --- /dev/null +++ b/mytest/hittorf1 @@ -0,0 +1,155 @@ +# 5-compartment Hittorf cell, Schoenert, J Solution Chem (2014) 43:26–39. +# From fig. 2. length of the beta (bb) section 50 cm, of the alpha (aa) sections 8 cm. +# Find the tube radius from the weight in aa (18 cm3 / 8 cm / pi)^0.5 = 0.8 cm : V_bb = 100 mL. +# A fraction of the beta section is mixed with the alpha section for measuring the concentration changes. + +# The gradient towards the electrode cells gives diffusion of Na+ and Cl- towards the electrodes. +# If pure diffusion is significant relative to electro-migration, the transport numbers can be > 1, +# the concentration-changes can no longer be used to find t(+) and t(-). +# If the concentrations are constant throughout, only electro-diffusion takes place, and t(+) + t(-) = 1 (uncomment # pH 7 charge; Cl 3660; Na 3660) + +# DATABASE c:\phreeqc\database\wateq4f.dat +database ../database/phreeqc.dat +SELECTED_OUTPUT 101 + -file hittorf1_101.sel +USER_PUNCH 101 + -headings Mu SC + -start +10 PUNCH STR_F$(MU, 20, 12) +20 PUNCH STR_F$(SC, 20, 10) + -end +SOLUTION_MASTER_SPECIES +Ag Ag+ 0 Ag 1 +SOLUTION_SPECIES +Ag+ = Ag+ +# H+ = H+ +# H2O = OH- + H+; -log_k -14 +PHASES +AgMetal 437 + Ag = Ag+ + e- + log_k -13.510 + delta_h 25.234 kcal +Cerargyrite 439 + AgCl = Ag+ + Cl- + log_k -9.750 + delta_h 15.652 kcal + +EQUILIBRIUM_PHASES 0; AgMetal; Cerargyrite +SOLUTION 0 cathode +-water 18e-3 +pH 7 charge; Cl 592; Na 592 +pH 7 charge; Cl 3660; Na 3660 +SAVE solution 0 +END + +SOLUTION 1-100 +-water 1e-3 +pH 7 charge; Cl 592; Na 592 +pH 7 charge; Cl 3660; Na 3660 +END + +EQUILIBRIUM_PHASES 101; AgMetal; Cerargyrite +SOLUTION 101 anode +-water 18e-3 +pH 7 charge; Cl 592; Na 592 +pH 7 charge; Cl 3660; Na 3660 +potential 1.8 +SAVE solution 101 +END + +MIX 1000 conc`s in the cathode cell +0 1 +# uncomment the next line to include 100 mm column, note how the transport numbers now are stable +# 1 1; 2 1; 3 1; 4 1; 5 1; 6 1; 7 1; 8 1; 9 1; 10 1; 11 1; 12 1; 13 1; 14 1; 15 1; 16 1; 17 1; 18 1; 19 1; 20 1; +USER_PRINT +10 put(sys("Na"), 1) : put(sys("Cl"), 2) : put(10, 3) +END + +MIX 1001 conc`s in the anode cell +101 1 +# 79 1; 80 1; 81 1; 82 1; 83 1; 84 1; 85 1; 86 1; 87 1; 88 1; 89 1; 90 1; 91 1; 92 1; 93 1; 94 1; 95 1; 96 1; 97 1; 98 1; 99 1; 100 1 +USER_PRINT +10 put(sys("Na"), 11) : put(sys("Cl"), 21) +END + +PRINT; -reset false +TRANSPORT +-cells 100 +-lengths 5e-3 +# -lengths 3e-3 +-boundary_conditions 1 1 +-multi_d true 1e-9 1 0.0 1 true +-flow_direction diffusion_only +-time 1 +# -implicit true 1 # the pH is unstable... +-punch_cells 0-101 +-fix_current 15.8e-3 + +# USER_GRAPH 1 transport numbers from cathode cell + 100 mm column +USER_GRAPH 1 transport numbers from cathode cell +-headings current_A current from Ag/Ag+ reaction t(Na+) t(Cl-) t(+) + t(-) +-axis_titles "time / hour" "current / mA" "transport number / (-)" +# -axis_scale x_axis 0 42 +-axis_scale y_axis 15 16 +10 if cell_no > 0 then 30 +20 Ag = (equi("AgMetal") - get(3)) : put(equi("AgMetal"), 3) : put(Ag, 4) +22 dt = (total_time - get(5)) : put(total_time , 5) : put(dt, 6) : end + +30 if cell_no < 1000 then end +40 Na = (sys("Na") - get(1)) : put(sys("Na"), 1) +50 Cl = (mol("Cl-") * tot("water") - get(2)) : put(mol("Cl-") * tot("water"), 2) + +220 plot_xy get(5) / 3600, -1e3 * current_A +230 mF = 1e3 * 96485 : Ag = get(4) : dt = get(6) +240 plot_xy get(5) / 3600 - dt / 2 / 3600, Ag * mF / dt +255 if get(5) < 3600 then end +# t_Na = delta(n_Na+) / delta(n_Ag) +260 plot_xy get(5) / 3600 - dt / 2 / 3600, (Na / Ag), y_axis = 2 +# t_Cl = delta(n_AgCl - n_Cl-) / delta(n_Ag) +270 plot_xy get(5) / 3600 - dt / 2 / 3600, (1 - Cl / Ag), y_axis = 2 +# t+ + t- +280 plot_xy get(5) / 3600 - dt / 2 / 3600, (Na / Ag + 1 - Cl / Ag), y_axis = 2 + + + +USER_GRAPH 2 Na- and Cl-concentration +-headings x Na +-connect_simulations false +-plot_concentration_vs dist +-axis_scale x_axis 0 500 +-axis_titles "Distance in column / mm" "Na and Cl / (mol/kgw)" # "Cl / (mol/kgw)" +1 if cell_no > 101 then end +2 if step_no = 0 and total_time > 1 then end +10 graph_x dist * 1e3 +20 graph_y tot("Na") +# 30 graph_sy tot("Cl") + +USER_GRAPH 4 pH +-connect_simulations false +-plot_concentration_vs dist +-axis_scale x_axis 0 500 +-axis_titles "Distance in column / mm" pH +1 if cell_no > 101 then end +10 graph_x dist * 1e3 +20 graph_y -LA("H+") +END + +USE MIX 1000 +END + +USER_GRAPH 2 Na- and Cl-concentration; -headings x +5 hours +TRANSPORT; -time_step 5 hour; END; USE MIX 1000; END +TRANSPORT; END; USE MIX 1000; END +TRANSPORT; END; USE MIX 1000; END +TRANSPORT; END; USE MIX 1000; END +TRANSPORT; END; USE MIX 1000; END +TRANSPORT; END; USE MIX 1000; END +TRANSPORT; END; USE MIX 1000; END +TRANSPORT; END; USE MIX 1000; END +TRANSPORT; END; USE MIX 1000; END +TRANSPORT; END; USE MIX 1000; END +TRANSPORT; END; USE MIX 1000; END +TRANSPORT; END; USE MIX 1000; END +TRANSPORT; END; USE MIX 1000; END +TRANSPORT; END; USE MIX 1000; END + diff --git a/mytest/hittorf1.out b/mytest/hittorf1.out new file mode 100644 index 000000000..087e6152e --- /dev/null +++ b/mytest/hittorf1.out @@ -0,0 +1,788 @@ + Input file: hittorf1 + Output file: hittorf1.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + database ../database/phreeqc.dat + SELECTED_OUTPUT 101 + file hittorf1_101.sel + USER_PUNCH 101 + headings Mu SC + start + 10 PUNCH STR_F$(MU, 20, 12) + 20 PUNCH STR_F$(SC, 20, 10) + end + SOLUTION_MASTER_SPECIES + Ag Ag+ 0 Ag 1 + SOLUTION_SPECIES + Ag+ = Ag+ + PHASES + AgMetal 437 + Ag = Ag+ + e- + log_k -13.510 + delta_h 25.234 kcal + Cerargyrite 439 + AgCl = Ag+ + Cl- + log_k -9.750 + delta_h 15.652 kcal + EQUILIBRIUM_PHASES 0 + AgMetal + Cerargyrite + SOLUTION 0 cathode + water 18e-3 + pH 7 charge + Cl 592 + Na 592 + SAVE solution 0 + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 0. cathode + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.920e-01 1.066e-02 + Na 5.920e-01 1.066e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.969 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 486 + Density (g/cm³) = 1.02058 + Volume (L) = 0.01825 + Viscosity (mPa s) = 0.93753 + Activity of water = 0.980 + Ionic strength (mol/kgw) = 5.920e-01 + Mass of water (kg) = 1.800e-02 + Total alkalinity (eq/kg) = 1.873e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.491e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 + Total H = 1.998224e+00 + Total O = 9.991119e-01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.493e-07 9.241e-08 -6.826 -7.034 -0.208 -2.77 + H+ 1.414e-07 1.073e-07 -6.849 -6.969 -0.120 0.00 + H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.07 +Cl 5.920e-01 + Cl- 5.920e-01 3.782e-01 -0.228 -0.422 -0.195 18.74 + HCl 7.828e-09 1.398e-08 -8.106 -7.854 0.252 (0) +H(0) 1.423e-25 + H2 7.116e-26 8.155e-26 -25.148 -25.089 0.059 28.61 +Na 5.920e-01 + Na+ 5.920e-01 4.243e-01 -0.228 -0.372 -0.145 -0.56 + NaOH 3.421e-18 3.921e-18 -17.466 -17.407 0.059 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.280 -42.220 0.059 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.99 -25.09 -3.10 H2 + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.36 -0.79 1.57 NaCl + O2(g) -39.33 -42.22 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 0. cathode +Using pure phase assemblage 0. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +AgMetal -0.00 -13.51 -13.51 1.000e+01 1.000e+01 8.274e-18 +Cerargyrite -0.00 -9.75 -9.75 1.000e+01 1.000e+01 -1.145e-11 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ag 6.360e-10 1.145e-11 + Cl 5.920e-01 1.066e-02 + Na 5.920e-01 1.066e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.969 Charge balance + pe = 4.182 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 486 + Density (g/cm³) = 1.02058 + Volume (L) = 0.01825 + Viscosity (mPa s) = 0.93753 + Activity of water = 0.980 + Ionic strength (mol/kgw) = 5.920e-01 + Mass of water (kg) = 1.800e-02 + Total alkalinity (eq/kg) = -2.757e-22 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.493e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.998224e+00 + Total O = 9.991119e-01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.493e-07 9.241e-08 -6.826 -7.034 -0.208 -2.77 + H+ 1.414e-07 1.073e-07 -6.849 -6.969 -0.120 0.00 + H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.07 +Ag 6.360e-10 + Ag+ 6.360e-10 4.702e-10 -9.197 -9.328 -0.131 (0) +Cl 5.920e-01 + Cl- 5.920e-01 3.782e-01 -0.228 -0.422 -0.195 18.74 + HCl 7.828e-09 1.398e-08 -8.106 -7.854 0.252 (0) +H(0) 6.148e-26 + H2 3.074e-26 3.523e-26 -25.512 -25.453 0.059 28.61 +Na 5.920e-01 + Na+ 5.920e-01 4.243e-01 -0.228 -0.372 -0.145 -0.56 + NaOH 3.421e-18 3.921e-18 -17.466 -17.407 0.059 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -41.551 -41.491 0.059 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + AgMetal -0.00 -13.51 -13.51 Ag + Cerargyrite -0.00 -9.75 -9.75 AgCl + H2(g) -22.35 -25.45 -3.10 H2 + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.36 -0.79 1.57 NaCl + O2(g) -38.60 -41.49 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + SOLUTION 1-100 + water 1e-3 + pH 7 charge + Cl 3660 + Na 3660 + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.660e+00 3.660e-03 + Na 3.660e+00 3.660e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.950 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 105 + Density (g/cm³) = 1.12659 + Volume (L) = 0.00108 + Viscosity (mPa s) = 1.30116 + Activity of water = 0.876 + Ionic strength (mol/kgw) = 3.660e+00 + Mass of water (kg) = 1.000e-03 + Total alkalinity (eq/kg) = -2.306e-16 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.488e-18 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 + Total H = 1.110124e-01 + Total O = 5.550622e-02 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.595e-07 7.901e-08 -6.797 -7.102 -0.305 1.66 + H+ 1.572e-07 1.122e-07 -6.804 -6.950 -0.147 0.00 + H2O 5.551e+01 8.756e-01 1.744 -0.058 0.000 18.07 +Cl 3.660e+00 + Cl- 3.660e+00 2.130e+00 0.563 0.328 -0.235 19.69 + HCl 2.278e-09 8.229e-08 -8.642 -7.085 1.558 (0) +H(0) 7.668e-26 + H2 3.834e-26 8.905e-26 -25.416 -25.050 0.366 28.61 +Na 3.660e+00 + Na+ 3.660e+00 3.889e+00 0.563 0.590 0.026 0.67 + NaOH 1.323e-17 3.073e-17 -16.878 -16.512 0.366 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.761 -42.395 0.366 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.95 -25.05 -3.10 H2 + H2O(g) -1.56 -0.06 1.50 H2O + Halite -0.65 0.92 1.57 NaCl + O2(g) -39.50 -42.39 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + EQUILIBRIUM_PHASES 101 + AgMetal + Cerargyrite + SOLUTION 101 anode + water 18e-3 + pH 7 charge + Cl 592 + Na 592 + potential 1.8 + SAVE solution 101 + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 101. anode + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.920e-01 1.066e-02 + Na 5.920e-01 1.066e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.969 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 486 + Density (g/cm³) = 1.02058 + Volume (L) = 0.01825 + Viscosity (mPa s) = 0.93753 + Activity of water = 0.980 + Ionic strength (mol/kgw) = 5.920e-01 + Mass of water (kg) = 1.800e-02 + Total alkalinity (eq/kg) = 1.024e-17 + Temperature (°C) = 25.00 + Electrical Potential (Volt) = 1.80 + Electrical balance (eq) = 1.491e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 + Total H = 1.998224e+00 + Total O = 9.991119e-01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.493e-07 9.241e-08 -6.826 -7.034 -0.208 -2.77 + H+ 1.414e-07 1.073e-07 -6.849 -6.969 -0.120 0.00 + H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.07 +Cl 5.920e-01 + Cl- 5.920e-01 3.782e-01 -0.228 -0.422 -0.195 18.74 + HCl 7.828e-09 1.398e-08 -8.106 -7.854 0.252 (0) +H(0) 1.423e-25 + H2 7.116e-26 8.155e-26 -25.148 -25.089 0.059 28.61 +Na 5.920e-01 + Na+ 5.920e-01 4.243e-01 -0.228 -0.372 -0.145 -0.56 + NaOH 3.421e-18 3.921e-18 -17.466 -17.407 0.059 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.280 -42.220 0.059 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -21.99 -25.09 -3.10 H2 + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.36 -0.79 1.57 NaCl + O2(g) -39.33 -42.22 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 101. anode +Using pure phase assemblage 101. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +AgMetal 0.00 -13.51 -13.51 1.000e+01 1.000e+01 8.274e-18 +Cerargyrite 0.00 -9.75 -9.75 1.000e+01 1.000e+01 -1.145e-11 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ag 6.360e-10 1.145e-11 + Cl 5.920e-01 1.066e-02 + Na 5.920e-01 1.066e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.969 Charge balance + pe = 4.182 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 486 + Density (g/cm³) = 1.02058 + Volume (L) = 0.01825 + Viscosity (mPa s) = 0.93753 + Activity of water = 0.980 + Ionic strength (mol/kgw) = 5.920e-01 + Mass of water (kg) = 1.800e-02 + Total alkalinity (eq/kg) = -2.757e-22 + Temperature (°C) = 25.00 + Electrical Potential (Volt) = 1.80 + Electrical balance (eq) = 1.493e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.998224e+00 + Total O = 9.991119e-01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.493e-07 9.241e-08 -6.826 -7.034 -0.208 -2.77 + H+ 1.414e-07 1.073e-07 -6.849 -6.969 -0.120 0.00 + H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.07 +Ag 6.360e-10 + Ag+ 6.360e-10 4.702e-10 -9.197 -9.328 -0.131 (0) +Cl 5.920e-01 + Cl- 5.920e-01 3.782e-01 -0.228 -0.422 -0.195 18.74 + HCl 7.828e-09 1.398e-08 -8.106 -7.854 0.252 (0) +H(0) 6.148e-26 + H2 3.074e-26 3.523e-26 -25.512 -25.453 0.059 28.61 +Na 5.920e-01 + Na+ 5.920e-01 4.243e-01 -0.228 -0.372 -0.145 -0.56 + NaOH 3.421e-18 3.921e-18 -17.466 -17.407 0.059 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -41.551 -41.491 0.059 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + AgMetal 0.00 -13.51 -13.51 Ag + Cerargyrite 0.00 -9.75 -9.75 AgCl + H2(g) -22.35 -25.45 -3.10 H2 + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.36 -0.79 1.57 NaCl + O2(g) -38.60 -41.49 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 4. +------------------------------------ + + MIX 1000 conc`s in the cathode cell + 0 1 + 1 1 + 2 1 + 3 1 + 4 1 + 5 1 + 6 1 + 7 1 + 8 1 + 9 1 + 10 1 + 11 1 + 12 1 + 13 1 + 14 1 + 15 1 + 16 1 + 17 1 + 18 1 + 19 1 + 20 1 + USER_PRINT + 10 put(sys("Na"), 1) : put(sys("Cl"), 2) : put(10, 3) + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 1000. conc`s in the cathode cell + +Mixture 1000. conc`s in the cathode cell + + 1.000e+00 Solution 0 Solution after simulation 1. + 1.000e+00 Solution 1 + 1.000e+00 Solution 2 + 1.000e+00 Solution 3 + 1.000e+00 Solution 4 + 1.000e+00 Solution 5 + 1.000e+00 Solution 6 + 1.000e+00 Solution 7 + 1.000e+00 Solution 8 + 1.000e+00 Solution 9 + 1.000e+00 Solution 10 + 1.000e+00 Solution 11 + 1.000e+00 Solution 12 + 1.000e+00 Solution 13 + 1.000e+00 Solution 14 + 1.000e+00 Solution 15 + 1.000e+00 Solution 16 + 1.000e+00 Solution 17 + 1.000e+00 Solution 18 + 1.000e+00 Solution 19 + 1.000e+00 Solution 20 + +----------------------------------User print----------------------------------- + + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ag 3.013e-10 1.145e-11 + Cl 2.207e+00 8.386e-02 + Na 2.207e+00 8.386e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.953 Charge balance + pe = -0.877 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 3009 + Density (g/cm³) = 1.07917 + Volume (L) = 0.03975 + Viscosity (mPa s) = 1.10079 + Activity of water = 0.925 + Ionic strength (mol/kgw) = 2.207e+00 + Mass of water (kg) = 3.800e-02 + Total alkalinity (eq/kg) = 6.012e-16 + Temperature (°C) = 25.00 + Pressure (atm) = 1.00 + Electrical balance (eq) = 1.487e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 9 + Total H = 4.218472e+00 + Total O = 2.109236e+00 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.598e-07 8.393e-08 -6.796 -7.076 -0.280 -0.33 + H+ 1.542e-07 1.116e-07 -6.812 -6.953 -0.141 0.00 + H2O 5.551e+01 9.250e-01 1.744 -0.034 0.000 18.07 +Ag 3.013e-10 + Ag+ 3.013e-10 3.249e-10 -9.521 -9.488 0.033 (0) +Cl 2.207e+00 + Cl- 2.207e+00 1.282e+00 0.344 0.108 -0.236 19.35 + HCl 5.667e-09 4.926e-08 -8.247 -7.307 0.939 (0) +H(0) 6.014e-16 + H2 3.007e-16 4.998e-16 -15.522 -15.301 0.221 28.61 +Na 2.207e+00 + Na+ 2.207e+00 1.868e+00 0.344 0.271 -0.072 0.22 + NaOH 9.432e-18 1.568e-17 -17.025 -16.805 0.221 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -62.066 -61.845 0.221 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + AgMetal 4.90 -8.61 -13.51 Ag + Cerargyrite 0.37 -9.38 -9.75 AgCl + H2(g) -12.20 -15.30 -3.10 H2 + H2O(g) -1.54 -0.03 1.50 H2O + Halite -1.19 0.38 1.57 NaCl + O2(g) -58.95 -61.85 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 5. +------------------------------------ + + MIX 1001 conc`s in the anode cell + 101 1 + 79 1 + 80 1 + 81 1 + 82 1 + 83 1 + 84 1 + 85 1 + 86 1 + 87 1 + 88 1 + 89 1 + 90 1 + 91 1 + 92 1 + 93 1 + 94 1 + 95 1 + 96 1 + 97 1 + 98 1 + 99 1 + 100 1 + USER_PRINT + 10 put(sys("Na"), 11) : put(sys("Cl"), 21) + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 1001. conc`s in the anode cell + +Mixture 1001. conc`s in the anode cell + + 1.000e+00 Solution 79 + 1.000e+00 Solution 80 + 1.000e+00 Solution 81 + 1.000e+00 Solution 82 + 1.000e+00 Solution 83 + 1.000e+00 Solution 84 + 1.000e+00 Solution 85 + 1.000e+00 Solution 86 + 1.000e+00 Solution 87 + 1.000e+00 Solution 88 + 1.000e+00 Solution 89 + 1.000e+00 Solution 90 + 1.000e+00 Solution 91 + 1.000e+00 Solution 92 + 1.000e+00 Solution 93 + 1.000e+00 Solution 94 + 1.000e+00 Solution 95 + 1.000e+00 Solution 96 + 1.000e+00 Solution 97 + 1.000e+00 Solution 98 + 1.000e+00 Solution 99 + 1.000e+00 Solution 100 + 1.000e+00 Solution 101 Solution after simulation 3. + +----------------------------------User print----------------------------------- + + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ag 2.862e-10 1.145e-11 + Cl 2.279e+00 9.118e-02 + Na 2.279e+00 9.118e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.952 Charge balance + pe = -0.949 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 3243 + Density (g/cm³) = 1.08165 + Volume (L) = 0.04191 + Viscosity (mPa s) = 1.10957 + Activity of water = 0.923 + Ionic strength (mol/kgw) = 2.279e+00 + Mass of water (kg) = 4.000e-02 + Total alkalinity (eq/kg) = 7.700e-16 + Temperature (°C) = 25.00 + Pressure (atm) = 1.00 + Electrical balance (eq) = 5.247e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 9 + Total H = 4.440497e+00 + Total O = 2.220249e+00 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.599e-07 8.363e-08 -6.796 -7.078 -0.281 -0.23 + H+ 1.544e-07 1.116e-07 -6.811 -6.952 -0.141 0.00 + H2O 5.551e+01 9.225e-01 1.744 -0.035 0.000 18.07 +Ag 2.862e-10 + Ag+ 2.862e-10 3.152e-10 -9.543 -9.501 0.042 (0) +Cl 2.279e+00 + Cl- 2.279e+00 1.323e+00 0.358 0.122 -0.236 19.37 + HCl 5.451e-09 5.089e-08 -8.264 -7.293 0.970 (0) +H(0) 8.259e-16 + H2 4.130e-16 6.980e-16 -15.384 -15.156 0.228 28.61 +Na 2.279e+00 + Na+ 2.279e+00 1.950e+00 0.358 0.290 -0.068 0.24 + NaOH 9.649e-18 1.631e-17 -17.016 -16.788 0.228 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -62.366 -62.138 0.228 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + AgMetal 4.96 -8.55 -13.51 Ag + Cerargyrite 0.37 -9.38 -9.75 AgCl + H2(g) -12.06 -15.16 -3.10 H2 + H2O(g) -1.54 -0.04 1.50 H2O + Halite -1.16 0.41 1.57 NaCl + O2(g) -59.25 -62.14 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 6. +------------------------------------ + + PRINT + reset false +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 100. +WARNING: No dispersivities were read; disp = 0 assumed. +WARNING: No porosities were read; used the value 1.00e+00 from -multi_D. +WARNING: +Calculating transport: 100 (mobile) cells, 1 shifts, 1 mixruns... + + +WARNING: No porosities were read; used the value 1.00e+00 from -multi_D. +WARNING: +Calculating transport: 100 (mobile) cells, 1 shifts, 29 mixruns... + + +WARNING: No porosities were read; used the value 1.00e+00 from -multi_D. +WARNING: +Calculating transport: 100 (mobile) cells, 1 shifts, 29 mixruns... + + +WARNING: No porosities were read; used the value 1.00e+00 from -multi_D. +WARNING: +Calculating transport: 100 (mobile) cells, 1 shifts, 29 mixruns... + + +WARNING: No porosities were read; used the value 1.00e+00 from -multi_D. +WARNING: +Calculating transport: 100 (mobile) cells, 1 shifts, 29 mixruns... + + +WARNING: No porosities were read; used the value 1.00e+00 from -multi_D. +WARNING: +Calculating transport: 100 (mobile) cells, 1 shifts, 29 mixruns... + + +WARNING: No porosities were read; used the value 1.00e+00 from -multi_D. +WARNING: +Calculating transport: 100 (mobile) cells, 1 shifts, 29 mixruns... + + +WARNING: No porosities were read; used the value 1.00e+00 from -multi_D. +WARNING: +Calculating transport: 100 (mobile) cells, 1 shifts, 29 mixruns... + + +WARNING: No porosities were read; used the value 1.00e+00 from -multi_D. +WARNING: +Calculating transport: 100 (mobile) cells, 1 shifts, 29 mixruns... + + +WARNING: No porosities were read; used the value 1.00e+00 from -multi_D. +WARNING: +Calculating transport: 100 (mobile) cells, 1 shifts, 29 mixruns... + + +WARNING: No porosities were read; used the value 1.00e+00 from -multi_D. +WARNING: +Calculating transport: 100 (mobile) cells, 1 shifts, 29 mixruns... + + +WARNING: No porosities were read; used the value 1.00e+00 from -multi_D. +WARNING: +Calculating transport: 100 (mobile) cells, 1 shifts, 29 mixruns... + + +WARNING: No porosities were read; used the value 1.00e+00 from -multi_D. +WARNING: +Calculating transport: 100 (mobile) cells, 1 shifts, 29 mixruns... + + +WARNING: No porosities were read; used the value 1.00e+00 from -multi_D. +WARNING: +Calculating transport: 100 (mobile) cells, 1 shifts, 29 mixruns... + + +WARNING: No porosities were read; used the value 1.00e+00 from -multi_D. +WARNING: +Calculating transport: 100 (mobile) cells, 1 shifts, 29 mixruns... + + diff --git a/mytest/hittorf1_101.sel b/mytest/hittorf1_101.sel new file mode 100644 index 000000000..806c01514 --- /dev/null +++ b/mytest/hittorf1_101.sel @@ -0,0 +1,3083 @@ + Mu SC + 0.592000141429 486.6171390175 + 0.592000142065 486.6171391006 + 3.660000157188 105.6626264183 + 0.592000141429 486.6171390175 + 0.592000142065 486.6171391006 + 2.206736996785 3009.7815504862 + 2.279400154938 3243.0585040663 + 0.592000142065 486.6171394274 + 3.660000157188 105.6626264183 + 3.660000157188 105.6626264183 + 3.660000157188 105.6626264183 + 3.660000157188 105.6626264183 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3.656082046036 105.6059259416 + 3.652761697251 105.5578037594 + 3.647000380338 105.4741497314 + 3.637308254335 105.3329778369 + 3.621506756895 105.1016261090 + 3.596550588130 104.7332164624 + 3.558384765560 104.1626001738 + 3.501889789307 103.3018153211 + 3.420975624896 102.0349981332 + 3.308875731215 100.2126115535 + 3.158657450697 97.6449025256 + 2.963903795575 94.0947849849 + 2.719447155237 89.2708229143 + 2.421976208753 82.8212918296 + 2.070326426139 74.3296159433 + 1.665318856571 63.3082883346 + 1.209119632177 49.1786130639 + 0.704275546337 31.1871856058 + 0.428169184586 365.2002642854 + 2.636201938675 3388.9197097681 diff --git a/mytest/kinetic_rates b/mytest/kinetic_rates index 635950e36..9b7eaae9f 100644 --- a/mytest/kinetic_rates +++ b/mytest/kinetic_rates @@ -1,5 +1,5 @@ database ../database/phreeqc.dat -INCLUDE$ ./kinetic_rates.dat +#INCLUDE$ ./kinetic_rates.dat SELECTED_OUTPUT 101 -file kinetic_rates_101.sel USER_PUNCH 101 @@ -11,7 +11,7 @@ USER_PUNCH 101 RATES Albite_PK # Palandri and Kharaka, 2004 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END -20 put(affinity, -99, 1) # store number in memory +20 put(affinity, -99, 1) # store value in memory 30 for i = 2 to 11 : put(parm(i), -99, i) : next i 40 SAVE calc_value("Palandri_rate") -end @@ -23,6 +23,13 @@ Albite_Svd # Sverdrup, 2019 40 save calc_value("Sverdrup_rate") -end +Albite_Hermanska # Hermanska et al., 2022, 2023 +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END +20 put(affinity, -99, 1) # store value in memory +30 for i = 2 to 14 : put(parm(i), -99, i) : next i +40 SAVE calc_value("Hermanska_rate") +-end + KINETICS 1 Albite_PK -formula NaAlSi3O8 @@ -30,6 +37,7 @@ Albite_PK # parms affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH # parm number 1 2 3, 4 5 6, 7 8, 9 10 11 -parms 0 1 1, -10.16 65.0 0.457, -12.56 69.8, -15.60 71.0 -0.572 # parms 4-11 from TABLE 13 +# -m0 1; -time 1 # default values END SOLUTION 1 @@ -57,8 +65,8 @@ USER_GRAPH 1 -headings pH Palandri -axis_titles pH "log10(rate / (mol / m2 / s))" -axis_scale x_axis 0 14 --axis_scale y_axis -14 -10 --axis_scale sy_axis -14 -10 +-axis_scale y_axis -14 -9 +-axis_scale sy_axis -14 -9 10 graph_x -la("H+") 20 graph_sy log10(tot("Al")) INCLUDE$ kinetic_rates.inc @@ -74,12 +82,25 @@ Albite_Svd # 9 10 11 12 13 14, 15 16 17 18 19 20 21, 22 23 24 25 26, 27 28 29 30 31 32 33 34 parms 1 1 1, 3350 2500 1680 1200 3100, \ 14.6 0.5 0.4 0.4 0.4 0.5, 16.8 0.15 4 0.15 200 3 900, 16.05 0.6 14.7 0.5 5, 15.4 0.3 0.1 12 0.5 5 3 900 + # 14.6 0.5 0.4 0.4 0.4 0.5 16.8 0.15 4 0.15 200 3 900 16.05 0.6 14.7 0.5 5 15.4 0.3 0.1 12 0.5 5 3 900 USER_GRAPH 1 --connect_simulations true -headings pH Sverdup INCLUDE$ kinetic_rates.inc END +KINETICS 1 +Albite_Hermanska +-formula NaAlSi3O8 +# parms affinity m^2/mol roughness, +# temperature_factors (TABLE 2): logK25 Aa Eaa na logK25 Ab Eab logK25 Ac Eac nc +# parm number 1 2 3, 4 5 6 7 8 9 10 11 12 13 14 +parms 1 1 1, -10.32 0.7 58.0 0.3 -11.19 0.21 60.0 -13.58 1.5e-5 50.0 -0.30 +USER_GRAPH 1 +-headings pH Hermanska +INCLUDE$ kinetic_rates.inc +END + + USER_GRAPH 1 -connect_simulations false END diff --git a/mytest/salt_sc b/mytest/salt_sc index 232089457..7bada7ae8 100644 --- a/mytest/salt_sc +++ b/mytest/salt_sc @@ -9,149 +9,186 @@ USER_PUNCH 101 -end SOLUTION_SPREAD -temp 20 - -units mol/L -K Cl# HB_SC -0.067069081 1 charge # 8200 -0.134138162 1 charge # 15700 -0.202548625 1 charge # 22700 -0.270959088 1 charge # 29500 -0.340710932 1 charge # 36500 -0.409121395 1 charge # 43600 -0.478873239 1 charge # 50600 -0.549966465 1 charge # 57600 -0.690811536 1 charge # 71900 -0.83433937 1 charge # 86200 -0.979208585 1 charge # 100000 -1.052984574 1 charge # 108000 -USER_GRAPH + -units mol/L; -density 1 calculate +number K Cl# density # HB_SC +1 0.067 1 charge 1.0015 # 8200 +2 0.134 1 charge 1.0047 # 15700 +3 0.202 1 charge 1.0080 # 22700 +4 0.270 1 charge 1.0113 # 29500 +5 0.340 1 charge 1.0146 # 36500 +6 0.409 1 charge 1.0178 # 43600 +7 0.478 1 charge 1.0210 # 50600 +8 0.549 1 charge 1.0243 # 57600 +9 0.690 1 charge 1.0306 # 71900 +10 0.834 1 charge 1.0371 # 86200 +11 0.979 1 charge 1.0434 # 100000 +12 1.052 1 charge 1.0466 # 108000 +USER_GRAPH -headings KCl -axis_titles "Handbook of Chemistry and Physics: SC / (mmho/cm)" "PHREEQC" -axis_scale x_axis 0 120 -axis_scale y_axis 0 120 -initial_solutions true +#1 print cell_no, rho 10 DATA 8200, 15700, 22700, 29500, 36500, 43600, 50600, 57600, 71900, 86200, 100000, 108000 - 20 dim HB(12) + 20 dim EC_meas(12) 30 for i = 1 to 12 - 40 READ HB(i) + 40 READ EC_meas(i) 50 next i - 60 plot_xy HB(cell_no) / 1e3, SC / 1e3, line_width = 0 + 60 plot_xy EC_meas(cell_no) / 1e3, SC / 1e3, line_width = 0 + 61 if cell_no = 1 then put(0, 1) : put(0, 2) + 62 put(1 + get(2), 2) : put(get(1) + abs(1 - SC / EC_meas(cell_no)), 1) + 64 if cell_no = 12 then print 'KCl, AARD: ' + str_f$((get(1) / (get(2) )) * 100, 0, 2) + ' %' + 270 if cell_no = 1 then plot_xy 0, 0, color = Black, symbol = None + 280 if cell_no = 2 then plot_xy 110, 110 END SOLUTION_SPREAD -temp 20 - -units mol/L -Na Cl# HB_SC -0.085557837 1 charge # 8200 -0.172826831 1 charge # 16000 -0.258384668 1 charge # 23200 -0.345653662 1 charge # 30200 -0.434633812 1 charge # 37100 -0.523613963 1 charge # 44000 -0.612594114 1 charge # 50700 -0.684462697 1 charge # 56000 -0.865845311 1 charge # 68900 -1.031827515 1 charge # 80000 -1.368925394 1 charge # 101000 -1.676933607 1 charge # 118000 -USER_GRAPH + -units mol/L; -density 1 calculate +number Na Cl# density # HB_SC +1 0.085 1 charge 1.0019 # 8200 +2 0.172 1 charge 1.0056 # 16000 +3 0.258 1 charge 1.0091 # 23200 +4 0.345 1 charge 1.0127 # 30200 +5 0.434 1 charge 1.0164 # 37100 +6 0.523 1 charge 1.0199 # 44000 +7 0.612 1 charge 1.0235 # 50700 +8 0.684 1 charge 1.0263 # 56000 +9 0.866 1 charge 1.0333 # 68900 +10 1.032 1 charge 1.0396 # 80000 +11 1.369 1 charge 1.0522 # 101000 +12 1.677 1 charge 1.0632 # 118000 +USER_GRAPH -headings NaCl +#1 print cell_no, rho 10 DATA 8200, 16000, 23200, 30200, 37100, 44000, 50700, 56000, 68900, 80000, 101000, 118000 - 20 dim HB(12) + 20 dim EC_meas(12) 30 for i = 1 to 12 - 40 READ HB(i) + 40 READ EC_meas(i) 50 next i - 60 plot_xy HB(cell_no - 12) / 1e3, SC / 1e3, line_width = 0 + 60 plot_xy EC_meas(cell_no) / 1e3, SC / 1e3, line_width = 0 + 61 if cell_no = 1 then put(0, 1) : put(0, 2) + 62 put(1 + get(2), 2) : put(get(1) + abs(1 - SC / EC_meas(cell_no)), 1) + 64 if cell_no = 12 then print 'NaCl, AARD: ' + str_f$((get(1) / (get(2) )) * 100, 0, 2) + ' %' END SOLUTION_SPREAD -temp 20 - -units mol/L -Ca Cl# HB_SC -4.50E-02 1 charge # 8100 -9.10E-02 1 charge # 15700 -1.37E-01 1 charge # 22700 -1.83E-01 1 charge # 29400 -2.30E-01 1 charge # 36100 -2.77E-01 1 charge # 42600 -3.24E-01 1 charge # 48900 -3.72E-01 1 charge # 55100 -4.69E-01 1 charge # 67000 -5.67E-01 1 charge # 78300 -6.67E-01 1 charge # 88700 -8.20E-01 1 charge # 103000 -USER_GRAPH + -units mol/L; -density 1 calculate +number Ca Cl# density # HB_SC +1 4.50e-2 1 charge 1.0025 # 8100 +2 9.10e-2 1 charge 1.0068 # 15700 +3 1.37e-1 1 charge 1.0110 # 22700 +4 1.83e-1 1 charge 1.0152 # 29400 +5 2.30e-1 1 charge 1.0194 # 36100 +6 2.77e-1 1 charge 1.0236 # 42600 +7 3.24e-1 1 charge 1.0278 # 48900 +8 3.72e-1 1 charge 1.0320 # 55100 +9 4.69e-1 1 charge 1.0403 # 67000 +10 5.67e-1 1 charge 1.0486 # 78300 +11 6.67e-1 1 charge 1.0569 # 88700 +12 8.20e-1 1 charge 1.0693 # 103000 +USER_GRAPH -headings CaCl2 +#1 print cell_no, rho 10 DATA 8100, 15700, 22700, 29400, 36100, 42600, 48900, 55100, 67000, 78300, 88700, 103000 - 20 dim HB(12) + 20 dim EC_meas(12) 30 for i = 1 to 12 - 40 READ HB(i) + 40 READ EC_meas(i) 50 next i - 60 plot_xy HB(cell_no - 24) / 1e3, SC / 1e3, line_width = 0 + 60 plot_xy EC_meas(cell_no) / 1e3, SC / 1e3, line_width = 0 + 61 if cell_no = 1 then put(0, 1) : put(0, 2) + 62 put(1 + get(2), 2) : put(get(1) + abs(1 - SC / EC_meas(cell_no)), 1) + 64 if cell_no = 12 then print 'CaCl2, AARD: ' + str_f$((get(1) / (get(2) )) * 100, 0, 2) + ' %' END + SOLUTION_SPREAD -temp 20 - -units mol/L -Mg Cl# HB_SC -0.052504463 1 charge # 8600 -0.106059015 1 charge # 16600 -0.213168119 1 charge # 31200 -0.322377402 1 charge # 44500 -0.432636774 1 charge # 56400 -0.546046414 1 charge # 66900 -0.660506143 1 charge # 77200 -0.777066051 1 charge # 86400 -0.894676047 1 charge # 94500 -1.014386223 1 charge # 102000 -USER_GRAPH - -headings MgCl2 + -units mol/L; -density 1 calculate +number Mg Cl# density # HB_SC +1 0.052 1 charge 1.0025 # 8600 +2 0.106 1 charge 1.0068 # 16600 +3 0.213 1 charge 1.0152 # 31200 +4 0.322 1 charge 1.0236 # 44500 +5 0.432 1 charge 1.0318 # 56400 +6 0.546 1 charge 1.0401 # 66900 +7 0.660 1 charge 1.0482 # 77200 +8 0.777 1 charge 1.0563 # 86400 +9 0.894 1 charge 1.0643 # 94500 +10 1.014 1 charge 1.0723 # 102000 +USER_GRAPH + -headings MgCl2 +#1 print cell_no, rho 10 DATA 8600, 16600, 31200, 44500, 56400, 66900, 77200, 86400, 94500, 102000 - 20 dim HB(10) + 20 dim EC_meas(10) 30 for i = 1 to 10 - 40 READ HB(i) + 40 READ EC_meas(i) 50 next i - 60 plot_xy HB(cell_no - 36) / 1e3, SC / 1e3, line_width = 0 + 60 plot_xy EC_meas(cell_no) / 1e3, SC / 1e3, line_width = 0 + 61 if cell_no = 1 then put(0, 1) : put(0, 2) + 62 put(1 + get(2), 2) : put(get(1) + abs(1 - SC / EC_meas(cell_no)), 1) + 64 if cell_no = 10 then print 'MgCl2, AARD: ' + str_f$((get(1) / (get(2) )) * 100, 0, 2) + ' %' END +PRINT; -user_print true + SOLUTION_SPREAD -temp 20 - -units mol/L -Mg S(6)# HB_SC -0.041538589 1 charge # 4100 -0.08390795 1 charge # 7600 -0.169477445 1 charge # 13300 -0.256708482 1 charge # 18400 -0.345601063 1 charge # 23100 -0.436155188 1 charge # 27400 -0.528370857 1 charge # 31100 -0.62307884 1 charge # 34400 -0.718617596 1 charge # 37300 -0.916341281 1 charge # 42700 -USER_GRAPH - -headings MgSO4 - 10 DATA 4100, 7600, 13300, 18400, 23100, 27400, 31100, 34400, 37300, 42700 - 20 dim HB(10) - 30 for i = 1 to 10 - 40 READ HB(i) - 50 next i - 60 plot_xy HB(cell_no - 46) / 1e3, SC / 1e3, line_width = 0 + -units mol/L; -density 1 calculate +number Mg S(6) pH# density # SC +1 0.042 0.042 7 charge 1.0033 # 4100 +2 0.084 0.084 7 charge 1.0084 # 7600 +3 0.169 0.169 7 charge 1.0186 # 13300 +4 0.256 0.256 7 charge 1.0289 # 18400 +5 0.345 0.345 7 charge 1.0392 # 23100 +6 0.436 0.436 7 charge 1.0497 # 27400 +7 0.528 0.528 7 charge 1.0602 # 31100 +8 0.623 0.623 7 charge 1.0708 # 34400 +9 0.719 0.719 7 charge 1.0816 # 37300 +10 0.817 0.817 7 charge 1.0924 # 40000 +11 0.917 0.917 7 charge 1.1034 # 42700 +12 1.122 1.122 7 charge 1.1257 # 48400 +13 1.335 1.335 7 charge 1.1484 # 53300 +14 1.557 1.557 7 charge 1.1717 # 55200 +15 1.787 1.787 7 charge 1.1955 # 53700 # the viscosity increases markedly... +16 2.026 2.026 7 charge 1.2198 # 51100 +17 2.275 2.275 7 charge 1.2447 # 48800 +18 2.532 2.532 7 charge 1.2701 # 45900 +19 2.799 2.799 7 charge 1.2961 # 42300 +USER_GRAPH +-headings MgSO4 +10 DATA 4100, 7600, 13300, 18400, 23100, 27400, 31100, 34400, 37300, 40000, 42700, 48400, 53300, 55200, 53700, 51100, 48800, 45900, 42300 +20 restore 10 : dim EC_meas(50) : for i = 1 to cell_no : READ EC_meas(i) : next i +30 data 1.0, 1.025, 1.052, 1.110, 1.175, 1.247, 1.325, 1.408, 1.495, 1.590, 1.699, 1.825, 2.100, 2.407, 2.803, 3.353, 4.139, 5.189, 6.485, 8.050 # viscosities +40 restore 30 : dim vc(50) : for i = 1 to cell_no : READ vc(i) : next i +42 lim = 2.7 +50 if vc(cell_no) < lim then scc = SC else scc = SC * lim / vc(cell_no) +60 plot_xy EC_meas(cell_no) / 1e3, sc / 1e3, line_width = 0 +61 if cell_no = 1 then put(0, 1) : put(0, 2) +62 put(1 + get(2), 2) : put(get(1) + abs(1 - SC / EC_meas(cell_no)), 1) +64 if cell_no = 19 then print 'MgSO4, AARD: ' + str_f$((get(1) / (get(2) )) * 100, 0, 2) + ' %' END + SOLUTION_MASTER_SPECIES La La+3 0.0 La 138.9055 -N NO3- 0 N 14.0067 SOLUTION_SPECIES -La+3 = La+3; -gamma 9.0 0.0 - -dw 6.36e-10 0 1.5 12 -NO3- = NO3-; -gamma 3.0 0 - -dw 1.9e-9 184 1.85 3.85 +SOLUTION_SPECIES +La+3 = La+3 + -dw 0.619e-9 0 4.9 SOLUTION 1; temp 20 reaction 1 La(NO3)3 1; 0.0311 0.0625 0.0945 0.1268 0.1600 0.1936 0.2277 0.2625 0.2979 -USER_GRAPH +USER_GRAPH -headings La(NO3)3 -initial_solutions false 10 DATA 7800, 14200, 20100, 25600, 31100, 36000, 40600, 45000, 49500 - 20 dim HB(9) + 20 dim EC_meas(9) 30 for i = 1 to 9 - 40 READ HB(i) + 40 READ EC_meas(i) 50 next i - 60 plot_xy HB(step_no) / 1e3, SC / 1e3, line_width = 0, color = red + 60 plot_xy EC_meas(step_no) / 1e3, SC / 1e3, line_width = 0, color = red + 61 if step_no = 1 then put(0, 1) : put(0, 2) + 62 put(1 + get(2), 2) : put(get(1) + abs(1 - SC / EC_meas(step_no))^2, 1) + 64 if step_no = 9 then print 'La(NO3)3, AARD: ' + str_f$((get(1) / (get(2) )) * 100, 0, 2) + ' %' 70 if step_no = 1 then xy = 0 else xy = 120 80 if step_no < 3 then plot_xy xy, xy, color = black, symbol = None + END diff --git a/mytest/seaw_SC b/mytest/seaw_SC new file mode 100644 index 000000000..1ffc070a7 --- /dev/null +++ b/mytest/seaw_SC @@ -0,0 +1,65 @@ +# DATABASE c:\phreeqc\database\pitzer.dat +database ../database/Amm.dat +SELECTED_OUTPUT 101 + -file seaw_SC_101.sel +USER_PUNCH 101 + -headings Mu SC + -start +10 PUNCH STR_F$(MU, 20, 12) +20 PUNCH STR_F$(SC, 20, 10) + -end +#KNOBS; -tolerance 1e-15 + +#KNOBS; -tolerance 1e-15 + +#PRINT; -reset false +SOLUTION 1 SEAWATER FROM NORDSTROM AND OTHERS (1979) + units ppm + pH 8.22 + pe 8.451 + density 1.023 + temp 25.0 + # redox O(0)/O(-2) + Ca 412.3 + Mg 1291.8 + Na 10768.0 + K 399.1 + Fe 0.002 + Mn 0.0002 pe + Si 4.28 + Cl 19353.0 + Alkalinity 141.682 as HCO3 + S(6) 2712.0 + N(5) 0.29 gfw 62.0 + Amm 0.03 as AmmH + # U 3.3 ppb N(5)/N(-3) + # O(0) 1.0 O2(g) -0.7 +REACTION_TEMPERATURE + 0 40 in 9 +USER_GRAPH +-axis_titles "temp / oC" "Conductance / mS/cm" +-headings Miller`88 phreeqc McCleskey +# Miller et al., 1988. USGS Water-Supply Paper 2311. +10 A = 2.1923 +20 B = 0.12842 +30 kk= 0.0320 +40 ss= 0.00290 +50 h = 0.1243 +60 ff= 0.000978 +70 S = 34.9 # salinity / (0/00) +72 xx = 0.0000165 +# 72 xx = 0.00165 +80 K = (A + B * tc^(1 + kk) / (1 + tc^kk) * exp(ss * tc)) * S / (1 + S^h) * exp(-ff * S) * exp(-xx * (S -35) * (tc - 20)) +90 plot_xy tc, K, line_width = 0, color = Red +100 plot_xy tc, SC / 1e3, symbol = None , color = Red + +110 dif = sc/1e3/K -1 +120 if step_no = 0 then put(0, 1) : put(0, 2) +130 put(dif^2 + get(1), 1) : put(1 + get(2), 2) +140 if tc = 40 then print 'relative s.d. ' + str_f$((get(1) / (get(2) - 1))^0.5 * 100, 0, 2) + ' %' + +150 T = tc : sqrt_mu = mu^0.5 +160 gosub 2000 +180 plot_xy tc, m_sc, color = Green, symbol_size = 0 + +INCLUDE$ ./McCleskey.phr \ No newline at end of file diff --git a/mytest/seaw_SC.out b/mytest/seaw_SC.out new file mode 100644 index 000000000..802c97c62 --- /dev/null +++ b/mytest/seaw_SC.out @@ -0,0 +1,2406 @@ + Input file: seaw_SC + Output file: seaw_SC.out +Database file: ../database/Amm.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + database ../database/Amm.dat + SELECTED_OUTPUT 101 + file seaw_SC_101.sel + USER_PUNCH 101 + headings Mu SC + start + 10 PUNCH STR_F$(MU, 20, 12) + 20 PUNCH STR_F$(SC, 20, 10) + end + SOLUTION 1 SEAWATER FROM NORDSTROM AND OTHERS (1979) + units ppm + pH 8.22 + pe 8.451 + density 1.023 + temp 25.0 + Ca 412.3 + Mg 1291.8 + Na 10768.0 + K 399.1 + Fe 0.002 + Mn 0.0002 pe + Si 4.28 + Cl 19353.0 + Alkalinity 141.682 as HCO3 + S(6) 2712.0 + N(5) 0.29 gfw 62.0 + Amm 0.03 as AmmH + REACTION_TEMPERATURE + 0 40 in 9 + USER_GRAPH + -axis_titles "temp / oC" "Conductance / mS/cm" + -headings Miller`88 phreeqc McCleskey + 10 A = 2.1923 + 20 B = 0.12842 + 30 kk= 0.0320 + 40 ss= 0.00290 + 50 h = 0.1243 + 60 ff= 0.000978 + 70 S = 34.7 # salinity / (0/00) + 72 xx = 0.0000165 + 80 K = (A + B * tc^(1 + kk) / (1 + tc^kk) * exp(ss * tc)) * S / (1 + S^h) * exp(-ff * S) * exp(-xx * (S -35) * (tc - 20)) + 90 plot_xy tc, K, line_width = 0, color = Red + 100 plot_xy tc, SC / 1e3, symbol = None , color = Red + 110 dif = sc/1e3/K -1 + 120 if step_no = 0 then put(0, 1) : put(0, 2) + 130 put(dif^2 + get(1), 1) : put(1 + get(2), 2) + 140 if tc = 40 then print 'relative s.d. ' + str_f$((get(1) / (get(2) - 1))^0.5 * 100, 0, 2) + ' %' + 150 T = tc : sqrt_mu = mu^0.5 + 160 gosub 2000 + 180 plot_xy tc, m_sc, color = Green, symbol_size = 0 + + Reading data from ./McCleskey.phr ... + 1999 end + 2000 REM calculate molal conductance from McCleskey, returns m_sc, the specific conductance in mS/cm + 2010 l0_H = -0.01414 * T^2 + 5.355 * T + 224.2 : A_H = -0.00918 * T^2 + 1.842 * T + 39.23 : B_H = 0.3 : l_H = l0_H - A_H * sqrt_mu / (1 + B_H * sqrt_mu) + 2020 l0_Li = 0.002628 * T^2 + 0.7079 * T + 19.20 : A_Li = 0.00412 * T^2 + 0.4632 * T + 13.71 : B_Li = 0.2 : l_Li = l0_Li - A_Li * sqrt_mu / (1 + B_Li * sqrt_mu) + 2030 l0_Na = 0.003763 * T^2 + 0.8770 * T + 26.23 : A_Na = 0.00027 * T^2 + 1.141 * T + 32.07 : B_Na = 1.7 : l_Na = l0_Na - A_Na * sqrt_mu / (1 + B_Na * sqrt_mu) + 2040 l0_K = 0.003046 * T^2 + 1.261 * T + 40.70 : A_K = 0.00535 * T^2 + 0.9316 * T + 22.59 : B_K = 1.5 : l_K = l0_K - A_K * sqrt_mu / (1 + B_K * sqrt_mu) + 2050 l0_Cs = 0.003453 * T^2 + 1.249 * T + 43.94 : A_Cs = 0.00646 * T^2 + 0.7023 * T + 21.79 : B_Cs = 1.3 : l_Cs = l0_Cs - A_Cs * sqrt_mu / (1 + B_Cs * sqrt_mu) + 2060 l0_NH4 = 0.003341 * T^2 + 1.285 * T + 39.04 : A_NH4 = 0.00132 * T^2 + 0.6070 * T + 11.19 : B_NH4 = 0.3 : l_NH4 = l0_NH4 - A_NH4 * sqrt_mu / (1 + B_NH4 * sqrt_mu) + 2070 l0_Ca2 = 0.009645 * T^2 + 1.984 * T + 62.28 : A_Ca2 = 0.03174 * T^2 + 2.334 * T + 132.3 : B_Ca2 = 2.8 : l_Ca2 = l0_Ca2 - A_Ca2 * sqrt_mu / (1 + B_Ca2 * sqrt_mu) + 2080 l0_Mg2 = 0.01068 * T^2 + 1.695 * T + 57.16 : A_Mg2 = 0.02453 * T^2 + 1.915 * T + 80.50 : B_Mg2 = 2.1 : l_Mg2 = l0_Mg2 - A_Mg2 * sqrt_mu / (1 + B_Mg2 * sqrt_mu) + 2090 l0_Ba2 = 0.01059 * T^2 + 2.090 * T + 68.10 : A_Ba2 = 0.03127 * T^2 + 2.248 * T + 93.91 : B_Ba2 = 1.9 : l_Ba2 = l0_Ba2 - A_Ba2 * sqrt_mu / (1 + B_Ba2 * sqrt_mu) + 2100 l0_Sr2 = 0.006649 * T^2 + 2.069 * T + 61.63 : A_Sr2 = 0.00702 * T^2 + 0.9009 * T + 33.41 : B_Sr2 = 0.1 : l_Sr2 = l0_Sr2 - A_Sr2 * sqrt_mu / (1 + B_Sr2 * sqrt_mu) + 2110 l0_SO42 = 0.01037 * T^2 + 2.838 * T + 82.37 : A_SO42 = 0.03324 * T^2 + 5.889 * T + 193.5 : B_SO42 = 2.6 : l_SO42 = l0_SO42 - A_SO42 * sqrt_mu / (1 + B_SO42 * sqrt_mu) + 2120 l0_Cl = 0.003817 * T^2 + 1.337 * T + 40.99 : A_Cl = 0.00613 * T^2 + 0.9469 * T + 22.01 : B_Cl = 1.5 : l_Cl = l0_Cl - A_Cl * sqrt_mu / (1 + B_Cl * sqrt_mu) + 2130 l0_F = 0.002764 * T^2 + 1.087 * T + 26.66 : A_F = 0.00178 * T^2 + 0.6202 * T + 19.34 : B_F = 0.5 : l_F = l0_F - A_F * sqrt_mu / (1 + B_F * sqrt_mu) + 2140 l0_Br = 0.000709 * T^2 + 1.477 * T + 40.91 : A_Br = 0.00251 * T^2 + 0.5398 * T + 12.01 : B_Br = 0.1 : l_Br = l0_Br - A_Br * sqrt_mu / (1 + B_Br * sqrt_mu) + 2150 l0_CO32 = -0.000326 * T^2 + 2.998 * T + 64.03 : A_CO32 = -0.00181 * T^2 + 5.542 * T + 120.2 : B_CO32 = 2.3 : l_CO32 = l0_CO32 - A_CO3 * sqrt_mu / (1 + B_CO32 * sqrt_mu) + 2160 l0_HCO3 = 0.000614 * T^2 + 0.9048 * T + 21.14 : A_HCO3 = -0.00503 * T^2 + 0.8957 * T + 10.97 : B_HCO3 = 0.1 : l_HCO3 = l0_HCO3 - A_HCO3 * sqrt_mu / (1 + B_HCO3 * sqrt_mu) + 2170 l0_NO3 = 0.001925 * T^2 + 1.214 * T + 39.90 : A_NO3 = 0.00118 * T^2 + 0.5045 * T + 23.31 : B_NO3 = 0.1 : l_NO3 = l0_NO3 - A_NO3 * sqrt_mu / (1 + B_NO3 * sqrt_mu) + 2180 l0_OH = 0.003396 * T^2 + 2.925 * T + 121.3 : A_OH = 0.00933 * T^2 + 0.1086 * T + 35.90 : B_OH = 0.01 : l_OH = l0_OH - A_OH * sqrt_mu / (1 + B_OH * sqrt_mu) + 2190 l0_Al3 = 0.02376 * T^2 + 3.227 * T + 90.24 : A_Al3 = 0.06484 * T^2 + 5.149 * T + 76.79 : B_Al3 = 3.0 : l_Al3 = l0_Al3 - A_Al3 * sqrt_mu / (1 + B_Al3 * sqrt_mu) + 2200 l0_Cu2 = 0.00818 * T^2 + 1.939 * T + 53.26 : A_Cu2 = 0.0292 * T^2 + 6.745 * T + 151.5 : B_Cu2 = 8.0 : l_Cu2 = l0_Cu2 - A_Cu2 * sqrt_mu / (1 + B_Cu2 * sqrt_mu) + 2210 l0_Fe2 = 0.009939 * T^2 + 1.878 * T + 54.80 : A_Fe2 = 0.03997 * T^2 + 3.217 * T + 164.5 : B_Fe2 = 4.0 : l_Fe2 = l0_Fe2 - A_Fe2 * sqrt_mu / (1 + B_Fe2 * sqrt_mu) + 2220 l0_Fe3 = 0.02077 * T^2 + 4.390 * T + 82.42 : A_Fe3 = -0.09676 * T^2 + 20.76 * T - 22.18 : B_Fe3 = 4.0 : l_Fe3 = l0_Fe3 - A_Fe3 * sqrt_mu / (1 + B_Fe3 * sqrt_mu) + 2230 l0_Mn2 = 0.01275 * T^2 + 2.109 * T + 46.19 : A_Mn2 = 0.1071 * T^2 + 9.023 * T + 135.4 : B_Mn2 = 7.6 : l_Mn2 = l0_Mn2 - A_Mn2 * sqrt_mu / (1 + B_Mn2 * sqrt_mu) + 2240 l0_Zn2 = 0.01249 * T^2 + 1.912 * T + 48.20 : A_Zn2 = 0.08284 * T^2 + 5.188 * T + 75.73 : B_Zn2 = 7.0 : l_Zn2 = l0_Zn2 - A_Zn2 * sqrt_mu / (1 + B_Zn2 * sqrt_mu) + 2250 l0_KSO4 = -0.002439 * T^2 + 4.253 * T + 129.7 : A_KSO4 = -0.01576 * T^2 + 6.210 * T + 146.8 : B_KSO4 = 1.3 : l_KSO4 = l0_KSO4 - A_KSO4 * sqrt_mu / (1 + B_KSO4 * sqrt_mu) + 2260 l0_NaSO4 = 0.002309 * T^2 + 5.459 * T + 219.2 : A_NaSO4 = 0.01454 * T^2 + 5.193 * T + 253.6 : B_NaSO4 = 0.5 : l_NaSO4 = l0_NaSO4 - A_NaSO4 * sqrt_mu / (1 + B_NaSO4 * sqrt_mu) + 2270 l0_HSO4 = 0.000927 * T^2 + 0.8337 * T + 29.56 : A_HSO4 = 0.02887 * T^2 + 0.8730 * T + 36.25 : B_HSO4 = 7.0 : l_HSO4 = l0_HSO4 - A_HSO4 * sqrt_mu / (1 + B_HSO4 * sqrt_mu) + 2280 l0_NaCO3 = 0.00336 * T^2 + 3.845 * T + 89.51 : A_NaCO3 =0.00061 * T^2 + 6.387 * T + 141.7 : B_NaCO3 = 2.0 : l_NaCO3 = l0_NaCO3 - A_NaCO3 * sqrt_mu / (1 + B_NaCO3 * sqrt_mu) + 2290 m_sc = mol("K+") * l_K + mol("Na+") * l_Na + mol("H+") * l_H + mol("Li+") * l_Li + mol("Cs+") * l_Cs + mol("AmmH+") * l_NH4 + mol("Ca+2") * l_Ca2 + mol("Mg+2") * l_Mg2 + mol("Ba+2") * l_Ba2 + mol("Sr+2") * l_Sr2 + mol("SO4-2") * l_SO42 + mol("Cl-") * l_Cl + mol("F-") * l_F + mol("Br-") * l_Br + mol("CO3-2") * l_CO32 + mol("HCO3-") * l_HCO3 + mol("NO3-") * l_NO3 + mol("OH-") * l_OH + mol("Al+3") * l_Al3 + mol("Cu+2") * l_Cu2 + mol("Fe+2") * l_Fe2 + mol("Fe+3") * l_Fe3 + mol("Mn+2") * l_Mn2 + mol("Zn+2") * l_Zn2 + mol("KSO4-") * l_KSO4 + mol("NaSO4-") * l_NaSO4 + mol("HSO4-") * l_HSO4 + mol("NaCO3-") * l_NaCO3 + 2300 RETURN +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Alkalinity 2.406e-03 2.406e-03 + Amm 1.724e-06 1.724e-06 + Ca 1.066e-02 1.066e-02 + Cl 5.657e-01 5.657e-01 + Fe 3.711e-08 3.711e-08 + K 1.058e-02 1.058e-02 + Mg 5.507e-02 5.507e-02 + Mn 3.773e-09 3.773e-09 + N(5) 4.847e-06 4.847e-06 + Na 4.854e-01 4.854e-01 + S(6) 2.926e-02 2.926e-02 + Si 7.382e-05 7.382e-05 + +----------------------------Description of solution---------------------------- + + pH = 8.220 + pe = 8.451 + Specific Conductance (µS/cm, 25°C) = 51662 + Density (g/cm³) = 1.02325 + Volume (L) = 1.01280 + Viscosity (mPa s) = 0.99012 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 6.704e-01 + Mass of water (kg) = 1.000e+00 + Total carbon (mol/kg) = 2.236e-03 + Total CO2 (mol/kg) = 2.236e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 7.936e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Iterations = 7 + Total H = 1.110148e+02 + Total O = 5.563027e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.703e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 + H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 + H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.07 +Amm 1.724e-06 + AmmH+ 1.588e-06 8.938e-07 -5.799 -6.049 -0.250 18.44 + Amm 7.244e-08 8.453e-08 -7.140 -7.073 0.067 24.42 + AmmHSO4- 6.278e-08 2.864e-08 -7.202 -7.543 -0.341 40.10 +C(4) 2.236e-03 + HCO3- 1.562e-03 1.055e-03 -2.806 -2.977 -0.170 26.92 + MgHCO3+ 2.820e-04 1.775e-04 -3.550 -3.751 -0.201 5.82 + NaHCO3 1.653e-04 2.358e-04 -3.782 -3.627 0.154 43.67 + MgCO3 9.652e-05 1.126e-04 -4.015 -3.948 0.067 -17.09 + CaHCO3+ 4.833e-05 3.345e-05 -4.316 -4.476 -0.160 9.96 + CO3-2 3.941e-05 8.213e-06 -4.404 -5.085 -0.681 -0.50 + CaCO3 2.938e-05 3.428e-05 -4.532 -4.465 0.067 -14.60 + CO2 1.317e-05 1.458e-05 -4.881 -4.836 0.044 34.43 + MnCO3 2.724e-10 3.178e-10 -9.565 -9.498 0.067 (0) + MnHCO3+ 6.904e-11 4.582e-11 -10.161 -10.339 -0.178 (0) + (CO2)2 3.343e-12 3.901e-12 -11.476 -11.409 0.067 68.87 + FeCO3 1.705e-16 1.990e-16 -15.768 -15.701 0.067 (0) + FeHCO3+ 1.428e-16 1.066e-16 -15.845 -15.972 -0.127 (0) +Ca 1.066e-02 + Ca+2 9.932e-03 2.485e-03 -2.003 -2.605 -0.602 -16.70 + CaSO4 6.516e-04 7.604e-04 -3.186 -3.119 0.067 7.50 + CaHCO3+ 4.833e-05 3.345e-05 -4.316 -4.476 -0.160 9.96 + CaCO3 2.938e-05 3.428e-05 -4.532 -4.465 0.067 -14.60 + CaOH+ 8.991e-08 6.711e-08 -7.046 -7.173 -0.127 (0) + CaHSO4+ 4.035e-11 3.012e-11 -10.394 -10.521 -0.127 (0) +Cl 5.657e-01 + Cl- 5.657e-01 3.570e-01 -0.247 -0.447 -0.200 18.79 + MnCl+ 1.068e-09 7.085e-10 -8.972 -9.150 -0.178 -2.79 + HCl 3.842e-10 7.411e-10 -9.415 -9.130 0.285 (0) + MnCl2 9.463e-11 1.104e-10 -10.024 -9.957 0.067 85.89 + MnCl3- 1.636e-11 1.086e-11 -10.786 -10.964 -0.178 45.78 + FeCl+ 6.669e-16 4.978e-16 -15.176 -15.303 -0.127 (0) + FeCl+2 1.515e-18 2.938e-19 -17.820 -18.532 -0.712 (0) + FeCl2+ 7.061e-19 4.686e-19 -18.151 -18.329 -0.178 (0) + FeCl3 1.434e-20 1.673e-20 -19.844 -19.777 0.067 (0) +Fe(2) 5.723e-15 + Fe+2 4.400e-15 1.010e-15 -14.357 -14.996 -0.639 -20.72 + FeCl+ 6.669e-16 4.978e-16 -15.176 -15.303 -0.127 (0) + FeSO4 2.649e-16 3.091e-16 -15.577 -15.510 0.067 18.97 + FeCO3 1.705e-16 1.990e-16 -15.768 -15.701 0.067 (0) + FeHCO3+ 1.428e-16 1.066e-16 -15.845 -15.972 -0.127 (0) + FeOH+ 7.834e-17 5.198e-17 -16.106 -16.284 -0.178 (0) + Fe(OH)2 6.171e-20 7.201e-20 -19.210 -19.143 0.067 (0) + Fe(OH)3- 6.561e-22 4.354e-22 -21.183 -21.361 -0.178 (0) + FeHSO4+ 1.640e-23 1.224e-23 -22.785 -22.912 -0.127 (0) +Fe(3) 3.711e-08 + Fe(OH)3 2.772e-08 3.235e-08 -7.557 -7.490 0.067 (0) + Fe(OH)4- 7.107e-09 4.802e-09 -8.148 -8.319 -0.170 (0) + Fe(OH)2+ 2.284e-09 1.543e-09 -8.641 -8.812 -0.170 (0) + FeOH+2 1.477e-13 2.863e-14 -12.831 -13.543 -0.712 (0) + FeCl+2 1.515e-18 2.938e-19 -17.820 -18.532 -0.712 (0) + FeSO4+ 7.749e-19 5.142e-19 -18.111 -18.289 -0.178 (0) + FeCl2+ 7.061e-19 4.686e-19 -18.151 -18.329 -0.178 (0) + Fe+3 3.420e-19 2.725e-20 -18.466 -19.565 -1.099 (0) + Fe(SO4)2- 2.594e-20 1.936e-20 -19.586 -19.713 -0.127 (0) + FeCl3 1.434e-20 1.673e-20 -19.844 -19.777 0.067 (0) + Fe2(OH)2+4 2.378e-24 2.207e-26 -23.624 -25.656 -2.032 (0) + FeHSO4+2 2.673e-26 8.297e-27 -25.573 -26.081 -0.508 (0) + Fe3(OH)4+5 1.066e-29 7.114e-33 -28.972 -32.148 -3.176 (0) +H(0) 5.521e-37 + H2 2.760e-37 3.221e-37 -36.559 -36.492 0.067 28.61 +K 1.058e-02 + K+ 1.039e-02 6.480e-03 -1.983 -2.188 -0.205 9.66 + KSO4- 1.873e-04 1.697e-04 -3.727 -3.770 -0.043 35.55 +Mg 5.507e-02 + Mg+2 4.979e-02 1.437e-02 -1.303 -1.843 -0.540 -20.42 + MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -1.17 + MgHCO3+ 2.820e-04 1.775e-04 -3.550 -3.751 -0.201 5.82 + Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 53.61 + MgCO3 9.652e-05 1.126e-04 -4.015 -3.948 0.067 -17.09 + MgOH+ 1.205e-05 8.492e-06 -4.919 -5.071 -0.152 (0) +Mn(2) 3.773e-09 + Mn+2 2.122e-09 4.871e-10 -8.673 -9.312 -0.639 -16.37 + MnCl+ 1.068e-09 7.085e-10 -8.972 -9.150 -0.178 -2.79 + MnCO3 2.724e-10 3.178e-10 -9.565 -9.498 0.067 (0) + MnSO4 1.278e-10 1.491e-10 -9.894 -9.827 0.067 22.54 + MnCl2 9.463e-11 1.104e-10 -10.024 -9.957 0.067 85.89 + MnHCO3+ 6.904e-11 4.582e-11 -10.161 -10.339 -0.178 (0) + MnCl3- 1.636e-11 1.086e-11 -10.786 -10.964 -0.178 45.78 + MnOH+ 3.071e-12 2.038e-12 -11.513 -11.691 -0.178 (0) + Mn(OH)3- 5.015e-20 3.328e-20 -19.300 -19.478 -0.178 (0) + Mn(NO3)2 1.347e-20 1.572e-20 -19.871 -19.804 0.067 41.04 +Mn(3) 5.338e-26 + Mn+3 5.338e-26 4.253e-27 -25.273 -26.371 -1.099 (0) +N(5) 4.847e-06 + NO3- 4.847e-06 2.847e-06 -5.314 -5.546 -0.231 30.29 + Mn(NO3)2 1.347e-20 1.572e-20 -19.871 -19.804 0.067 41.04 +Na 4.854e-01 + Na+ 4.713e-01 3.382e-01 -0.327 -0.471 -0.144 -0.51 + NaSO4- 1.396e-02 9.474e-03 -1.855 -2.023 -0.168 23.05 + NaHCO3 1.653e-04 2.358e-04 -3.782 -3.627 0.154 43.67 + NaOH 4.774e-17 5.571e-17 -16.321 -16.254 0.067 (0) +O(0) 6.622e-20 + O2 3.311e-20 3.864e-20 -19.480 -19.413 0.067 30.40 +S(6) 2.926e-02 + NaSO4- 1.396e-02 9.474e-03 -1.855 -2.023 -0.168 23.05 + SO4-2 9.440e-03 1.721e-03 -2.025 -2.764 -0.739 14.69 + MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -1.17 + CaSO4 6.516e-04 7.604e-04 -3.186 -3.119 0.067 7.50 + KSO4- 1.873e-04 1.697e-04 -3.727 -3.770 -0.043 35.55 + Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 53.61 + AmmHSO4- 6.278e-08 2.864e-08 -7.202 -7.543 -0.341 40.10 + HSO4- 1.351e-09 1.008e-09 -8.869 -8.996 -0.127 40.96 + MnSO4 1.278e-10 1.491e-10 -9.894 -9.827 0.067 22.54 + CaHSO4+ 4.035e-11 3.012e-11 -10.394 -10.521 -0.127 (0) + FeSO4 2.649e-16 3.091e-16 -15.577 -15.510 0.067 18.97 + FeSO4+ 7.749e-19 5.142e-19 -18.111 -18.289 -0.178 (0) + Fe(SO4)2- 2.594e-20 1.936e-20 -19.586 -19.713 -0.127 (0) + FeHSO4+ 1.640e-23 1.224e-23 -22.785 -22.912 -0.127 (0) + FeHSO4+2 2.673e-26 8.297e-27 -25.573 -26.081 -0.508 (0) +Si 7.382e-05 + H4SiO4 7.062e-05 8.241e-05 -4.151 -4.084 0.067 52.08 + H3SiO4- 3.205e-06 2.017e-06 -5.494 -5.695 -0.201 28.72 + H2SiO4-2 1.092e-10 2.276e-11 -9.962 -10.643 -0.681 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Amm(g) -8.87 -7.07 1.80 Amm + Anhydrite -1.09 -5.37 -4.28 CaSO4 + Aragonite 0.65 -7.69 -8.34 CaCO3 + Arcanite -5.26 -7.14 -1.88 K2SO4 + Calcite 0.79 -7.69 -8.48 CaCO3 + Chalcedony -0.52 -4.07 -3.55 SiO2 + Chrysotile 3.41 35.62 32.20 Mg3Si2O5(OH)4 + CO2(g) -3.37 -4.84 -1.47 CO2 + Dolomite 2.47 -14.62 -17.08 CaMg(CO3)2 + Epsomite -2.93 -4.67 -1.74 MgSO4:7H2O + Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3 + Goethite 6.08 5.08 -1.00 FeOOH + Gypsum -0.80 -5.39 -4.58 CaSO4:2H2O + H2(g) -33.39 -36.49 -3.10 H2 + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.49 -0.92 1.57 NaCl + Hausmannite -6.34 54.69 61.03 Mn3O4 + Hematite 14.17 10.17 -4.01 Fe2O3 + Hexahydrite -3.09 -4.66 -1.57 MgSO4:6H2O + Jarosite-K -7.93 -17.14 -9.21 KFe3(SO4)2(OH)6 + Kieserite -3.45 -4.62 -1.16 MgSO4:H2O + Manganite -1.56 23.78 25.34 MnOOH + Melanterite -15.61 -17.82 -2.21 FeSO4:7H2O + Mirabilite -2.55 -3.79 -1.24 Na2SO4:10H2O + O2(g) -16.52 -19.41 -2.89 O2 + Pyrochroite -8.09 7.11 15.20 Mn(OH)2 + Pyrolusite -0.94 40.44 41.38 MnO2:H2O + Quartz -0.09 -4.07 -3.98 SiO2 + Rhodochrosite -3.27 -14.40 -11.13 MnCO3 + Sepiolite 1.19 16.95 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -1.71 16.95 18.66 Mg2Si3O7.5OH:3H2O + Siderite -9.19 -20.08 -10.89 FeCO3 + SiO2(a) -1.36 -4.07 -2.71 SiO2 + Sylvite -3.54 -2.64 0.90 KCl + Talc 6.09 27.49 21.40 Mg3Si4O10(OH)2 + Thenardite -3.41 -3.71 -0.30 Na2SO4 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) +Using temperature 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 1.724e-06 1.724e-06 + C 2.236e-03 2.236e-03 + Ca 1.066e-02 1.066e-02 + Cl 5.657e-01 5.657e-01 + Fe 3.711e-08 3.711e-08 + K 1.058e-02 1.058e-02 + Mg 5.507e-02 5.507e-02 + Mn 3.773e-09 3.773e-09 + N 4.847e-06 4.847e-06 + Na 4.854e-01 4.854e-01 + S 2.926e-02 2.926e-02 + Si 7.382e-05 7.382e-05 + +----------------------------Description of solution---------------------------- + + pH = 8.607 Charge balance + pe = 12.487 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 26833 + Density (g/cm³) = 1.02804 + Volume (L) = 1.00808 + Viscosity (mPa s) = 2.04725 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 6.772e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.406e-03 + Total CO2 (mol/kg) = 2.236e-03 + Temperature (°C) = 0.00 + Electrical balance (eq) = 7.936e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Iterations = 22 + Total H = 1.110148e+02 + Total O = 5.563027e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.399e-07 4.576e-07 -6.131 -6.340 -0.209 -4.84 + H+ 3.245e-09 2.469e-09 -8.489 -8.607 -0.119 0.00 + H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.02 +Amm 1.724e-06 + AmmH+ 1.657e-06 9.486e-07 -5.781 -6.023 -0.242 17.15 + AmmHSO4- 3.968e-08 1.822e-08 -7.401 -7.740 -0.338 37.32 + Amm 2.708e-08 3.165e-08 -7.567 -7.500 0.068 22.40 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -145.814 -145.746 0.068 -5.03 +C(4) 2.236e-03 + HCO3- 1.643e-03 1.123e-03 -2.784 -2.950 -0.165 24.13 + MgHCO3+ 3.063e-04 1.954e-04 -3.514 -3.709 -0.195 4.52 + MgCO3 9.195e-05 1.075e-04 -4.036 -3.969 0.068 -17.05 + NaHCO3 7.623e-05 1.091e-04 -4.118 -3.962 0.156 44.27 + CO3-2 4.904e-05 1.069e-05 -4.309 -4.971 -0.661 -5.57 + CaCO3 3.251e-05 3.799e-05 -4.488 -4.420 0.068 -14.71 + CaHCO3+ 2.759e-05 1.930e-05 -4.559 -4.714 -0.155 8.36 + CO2 9.664e-06 1.071e-05 -5.015 -4.970 0.045 33.05 + MnCO3 3.568e-10 4.170e-10 -9.448 -9.380 0.068 (0) + MnHCO3+ 7.315e-11 4.912e-11 -10.136 -10.309 -0.173 (0) + (CO2)2 6.934e-13 8.104e-13 -12.159 -12.091 0.068 66.09 + FeCO3 2.944e-19 3.441e-19 -18.531 -18.463 0.068 (0) + FeHCO3+ 1.994e-19 1.506e-19 -18.700 -18.822 -0.122 (0) +Ca 1.066e-02 + Ca+2 9.891e-03 2.602e-03 -2.005 -2.585 -0.580 -17.88 + CaSO4 7.092e-04 8.289e-04 -3.149 -3.081 0.068 6.05 + CaCO3 3.251e-05 3.799e-05 -4.488 -4.420 0.068 -14.71 + CaHCO3+ 2.759e-05 1.930e-05 -4.559 -4.714 -0.155 8.36 + CaOH+ 2.270e-07 1.715e-07 -6.644 -6.766 -0.122 (0) + CaHSO4+ 1.349e-11 1.019e-11 -10.870 -10.992 -0.122 (0) +Cl 5.657e-01 + Cl- 5.657e-01 3.623e-01 -0.247 -0.441 -0.194 17.11 + MnCl+ 1.079e-09 7.246e-10 -8.967 -9.140 -0.173 -13.57 + HCl 1.853e-10 3.599e-10 -9.732 -9.444 0.288 (0) + MnCl2 9.805e-11 1.146e-10 -10.009 -9.941 0.068 133.44 + MnCl3- 1.703e-11 1.143e-11 -10.769 -10.942 -0.173 45.80 + FeCl2+ 2.322e-18 1.559e-18 -17.634 -17.807 -0.173 (0) + FeCl+2 1.995e-18 4.057e-19 -17.700 -18.392 -0.692 (0) + FeCl+ 8.883e-19 6.709e-19 -18.051 -18.173 -0.122 (0) + FeCl3 4.833e-20 5.649e-20 -19.316 -19.248 0.068 (0) +Fe(2) 7.290e-18 + Fe+2 5.602e-18 1.342e-18 -17.252 -17.872 -0.621 -23.15 + FeCl+ 8.883e-19 6.709e-19 -18.051 -18.173 -0.122 (0) + FeCO3 2.944e-19 3.441e-19 -18.531 -18.463 0.068 (0) + FeSO4 2.725e-19 3.185e-19 -18.565 -18.497 0.068 59.59 + FeHCO3+ 1.994e-19 1.506e-19 -18.700 -18.822 -0.122 (0) + FeOH+ 3.265e-20 2.193e-20 -19.486 -19.659 -0.173 (0) + Fe(OH)2 5.907e-24 6.904e-24 -23.229 -23.161 0.068 (0) + Fe(OH)3- 1.160e-25 7.792e-26 -24.935 -25.108 -0.173 (0) + FeHSO4+ 6.955e-27 5.253e-27 -26.158 -26.280 -0.122 (0) + Fe(HS)2 0.000e+00 0.000e+00 -293.587 -293.519 0.068 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -433.659 -433.781 -0.122 (0) +Fe(3) 3.711e-08 + Fe(OH)3 2.819e-08 3.294e-08 -7.550 -7.482 0.068 (0) + Fe(OH)4- 5.831e-09 3.984e-09 -8.234 -8.400 -0.165 (0) + Fe(OH)2+ 3.096e-09 2.116e-09 -8.509 -8.675 -0.165 (0) + FeOH+2 2.227e-13 4.529e-14 -12.652 -13.344 -0.692 (0) + FeCl2+ 2.322e-18 1.559e-18 -17.634 -17.807 -0.173 (0) + FeCl+2 1.995e-18 4.057e-19 -17.700 -18.392 -0.692 (0) + FeSO4+ 1.728e-18 1.160e-18 -17.762 -17.935 -0.173 (0) + Fe+3 1.030e-18 8.806e-20 -17.987 -19.055 -1.068 (0) + Fe(SO4)2- 6.642e-20 5.017e-20 -19.178 -19.300 -0.122 (0) + FeCl3 4.833e-20 5.649e-20 -19.316 -19.248 0.068 (0) + Fe2(OH)2+4 1.519e-23 1.705e-25 -22.819 -24.768 -1.950 (0) + FeHSO4+2 2.661e-26 8.662e-27 -25.575 -26.062 -0.487 (0) + Fe3(OH)4+5 1.040e-27 9.347e-31 -26.983 -30.029 -3.046 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -45.288 -45.220 0.068 28.65 +K 1.058e-02 + K+ 1.035e-02 6.550e-03 -1.985 -2.184 -0.199 8.49 + KSO4- 2.307e-04 2.120e-04 -3.637 -3.674 -0.037 29.26 +Mg 5.507e-02 + Mg+2 5.108e-02 1.546e-02 -1.292 -1.811 -0.519 -19.67 + MgSO4 3.399e-03 4.642e-03 -2.469 -2.333 0.135 -10.89 + MgHCO3+ 3.063e-04 1.954e-04 -3.514 -3.709 -0.195 4.52 + Mg(SO4)2-2 1.909e-04 5.618e-05 -3.719 -4.250 -0.531 44.14 + MgCO3 9.195e-05 1.075e-04 -4.036 -3.969 0.068 -17.05 + MgOH+ 2.665e-06 1.897e-06 -5.574 -5.722 -0.148 (0) +Mn(2) 3.773e-09 + Mn+2 2.050e-09 4.910e-10 -8.688 -9.309 -0.621 -17.55 + MnCl+ 1.079e-09 7.246e-10 -8.967 -9.140 -0.173 -13.57 + MnCO3 3.568e-10 4.170e-10 -9.448 -9.380 0.068 (0) + MnCl2 9.805e-11 1.146e-10 -10.009 -9.941 0.068 133.44 + MnSO4 9.759e-11 1.141e-10 -10.011 -9.943 0.068 39.69 + MnHCO3+ 7.315e-11 4.912e-11 -10.136 -10.309 -0.173 (0) + MnCl3- 1.703e-11 1.143e-11 -10.769 -10.942 -0.173 45.80 + MnOH+ 8.070e-13 5.419e-13 -12.093 -12.266 -0.173 (0) + Mn(OH)3- 7.257e-19 4.873e-19 -18.139 -18.312 -0.173 (0) + Mn(NO3)2 1.488e-20 1.739e-20 -19.828 -19.760 0.068 51.03 +Mn(3) 1.011e-23 + Mn+3 1.011e-23 8.646e-25 -22.995 -24.063 -1.068 (0) +N(0) 1.180e-11 + N2 5.902e-12 6.898e-12 -11.229 -11.161 0.068 29.29 +N(3) 1.027e-16 + NO2- 1.027e-16 6.131e-17 -15.988 -16.212 -0.224 23.23 +N(5) 4.847e-06 + NO3- 4.847e-06 2.893e-06 -5.314 -5.539 -0.224 26.56 + Mn(NO3)2 1.488e-20 1.739e-20 -19.828 -19.760 0.068 51.03 +Na 4.854e-01 + Na+ 4.723e-01 3.439e-01 -0.326 -0.464 -0.138 -2.25 + NaSO4- 1.303e-02 8.941e-03 -1.885 -2.049 -0.164 19.14 + NaHCO3 7.623e-05 1.091e-04 -4.118 -3.962 0.156 44.27 + NaOH 1.346e-17 1.574e-17 -16.871 -16.803 0.068 (0) +O(0) 2.949e-11 + O2 1.474e-11 1.723e-11 -10.831 -10.764 0.068 27.49 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -142.090 -142.298 -0.209 19.01 + H2S 0.000e+00 0.000e+00 -143.622 -143.554 0.068 26.92 + S-2 0.000e+00 0.000e+00 -146.729 -147.421 -0.692 (0) + (H2S)2 0.000e+00 0.000e+00 -288.784 -288.716 0.068 30.91 + Fe(HS)2 0.000e+00 0.000e+00 -293.587 -293.519 0.068 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -433.659 -433.781 -0.122 (0) +S(6) 2.926e-02 + NaSO4- 1.303e-02 8.941e-03 -1.885 -2.049 -0.164 19.14 + SO4-2 1.151e-02 2.199e-03 -1.939 -2.658 -0.719 10.20 + MgSO4 3.399e-03 4.642e-03 -2.469 -2.333 0.135 -10.89 + CaSO4 7.092e-04 8.289e-04 -3.149 -3.081 0.068 6.05 + KSO4- 2.307e-04 2.120e-04 -3.637 -3.674 -0.037 29.26 + Mg(SO4)2-2 1.909e-04 5.618e-05 -3.719 -4.250 -0.531 44.14 + AmmHSO4- 3.968e-08 1.822e-08 -7.401 -7.740 -0.338 37.32 + HSO4- 4.312e-10 3.257e-10 -9.365 -9.487 -0.122 37.94 + MnSO4 9.759e-11 1.141e-10 -10.011 -9.943 0.068 39.69 + CaHSO4+ 1.349e-11 1.019e-11 -10.870 -10.992 -0.122 (0) + FeSO4+ 1.728e-18 1.160e-18 -17.762 -17.935 -0.173 (0) + FeSO4 2.725e-19 3.185e-19 -18.565 -18.497 0.068 59.59 + Fe(SO4)2- 6.642e-20 5.017e-20 -19.178 -19.300 -0.122 (0) + FeHSO4+2 2.661e-26 8.662e-27 -25.575 -26.062 -0.487 (0) + FeHSO4+ 6.955e-27 5.253e-27 -26.158 -26.280 -0.122 (0) +Si 7.382e-05 + H4SiO4 7.105e-05 8.304e-05 -4.148 -4.081 0.068 55.30 + H3SiO4- 2.770e-06 1.767e-06 -5.557 -5.753 -0.195 27.20 + H2SiO4-2 3.364e-11 7.335e-12 -10.473 -11.135 -0.661 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + Amm(g) -9.87 -7.50 2.37 Amm + Anhydrite -1.21 -5.24 -4.03 CaSO4 + Aragonite 0.66 -7.56 -8.22 CaCO3 + Arcanite -4.72 -7.03 -2.31 K2SO4 + Calcite 0.83 -7.56 -8.39 CaCO3 + CH4(g) -143.27 -145.75 -2.47 CH4 + Chalcedony -0.20 -4.06 -3.87 SiO2 + Chrysotile 2.47 38.04 35.57 Mg3Si2O5(OH)4 + CO2(g) -3.86 -4.97 -1.11 CO2 + Dolomite 2.48 -14.34 -16.82 CaMg(CO3)2 + Epsomite -2.63 -4.53 -1.89 MgSO4:7H2O + Fe(OH)3(a) 1.85 6.74 4.89 Fe(OH)3 + FeS(ppt) -147.65 -151.56 -3.92 FeS + Goethite 6.78 6.75 -0.03 FeOOH + Gypsum -0.63 -5.26 -4.63 CaSO4:2H2O + H2(g) -42.21 -45.22 -3.01 H2 + H2O(g) -2.22 -0.01 2.21 H2O + H2S(g) -142.89 -150.91 -8.01 H2S + Halite -2.45 -0.90 1.55 NaCl + Hausmannite -1.91 65.87 67.78 Mn3O4 + Hematite 15.45 13.51 -1.94 Fe2O3 + Hexahydrite -2.92 -4.52 -1.60 MgSO4:6H2O + Jarosite-K -5.96 -13.07 -7.11 KFe3(SO4)2(OH)6 + Kieserite -2.97 -4.48 -1.50 MgSO4:H2O + Mackinawite -146.92 -151.56 -4.65 FeS + Manganite 3.64 28.98 25.34 MnOOH + Melanterite -18.02 -20.59 -2.57 FeSO4:7H2O + Mirabilite -1.12 -3.67 -2.55 Na2SO4:10H2O + N2(g) -8.18 -11.16 -2.98 N2 + O2(g) -8.11 -10.76 -2.66 O2 + Pyrite -241.04 -260.28 -19.24 FeS2 + Pyrochroite -7.31 7.89 15.20 Mn(OH)2 + Pyrolusite 4.32 50.07 45.75 MnO2:H2O + Quartz 0.32 -4.06 -4.38 SiO2 + Rhodochrosite -3.25 -14.28 -11.03 MnCO3 + Sepiolite 2.09 18.57 16.48 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -0.09 18.57 18.66 Mg2Si3O7.5OH:3H2O + Siderite -12.12 -22.84 -10.72 FeCO3 + SiO2(a) -1.13 -4.06 -2.94 SiO2 + Sulfur -106.89 -101.37 5.52 S + Sylvite -3.39 -2.62 0.76 KCl + Talc 5.42 29.92 24.51 Mg3Si4O10(OH)2 + Thenardite -3.41 -3.58 -0.18 Na2SO4 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 2. + +Using solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) +Using temperature 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 1.724e-06 1.724e-06 + C 2.236e-03 2.236e-03 + Ca 1.066e-02 1.066e-02 + Cl 5.657e-01 5.657e-01 + Fe 3.711e-08 3.711e-08 + K 1.058e-02 1.058e-02 + Mg 5.507e-02 5.507e-02 + Mn 3.773e-09 3.773e-09 + N 4.847e-06 4.847e-06 + Na 4.854e-01 4.854e-01 + S 2.926e-02 2.926e-02 + Si 7.382e-05 7.382e-05 + +----------------------------Description of solution---------------------------- + + pH = 8.521 Charge balance + pe = 12.126 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 5°C) = 31448 + Density (g/cm³) = 1.02759 + Volume (L) = 1.00853 + Viscosity (mPa s) = 1.72186 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 6.757e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.406e-03 + Total CO2 (mol/kg) = 2.236e-03 + Temperature (°C) = 5.00 + Electrical balance (eq) = 7.936e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Iterations = 21 + Total H = 1.110148e+02 + Total O = 5.563027e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 9.831e-07 6.064e-07 -6.007 -6.217 -0.210 -4.16 + H+ 3.967e-09 3.014e-09 -8.402 -8.521 -0.119 0.00 + H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.02 +Amm 1.724e-06 + AmmH+ 1.646e-06 9.399e-07 -5.783 -6.027 -0.243 17.54 + AmmHSO4- 4.373e-08 2.006e-08 -7.359 -7.698 -0.338 38.23 + Amm 3.332e-08 3.893e-08 -7.477 -7.410 0.068 23.02 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -142.960 -142.892 0.068 -4.30 +C(4) 2.236e-03 + HCO3- 1.631e-03 1.112e-03 -2.788 -2.954 -0.166 24.91 + MgHCO3+ 2.991e-04 1.903e-04 -3.524 -3.721 -0.196 4.90 + MgCO3 9.449e-05 1.104e-04 -4.025 -3.957 0.068 -17.06 + NaHCO3 9.039e-05 1.293e-04 -4.044 -3.888 0.155 44.18 + CO3-2 4.759e-05 1.030e-05 -4.322 -4.987 -0.665 -3.98 + CaHCO3+ 3.274e-05 2.286e-05 -4.485 -4.641 -0.156 8.82 + CaCO3 3.058e-05 3.573e-05 -4.515 -4.447 0.068 -14.68 + CO2 1.013e-05 1.123e-05 -4.994 -4.950 0.045 33.37 + MnCO3 3.432e-10 4.009e-10 -9.465 -9.397 0.068 (0) + MnHCO3+ 7.252e-11 4.860e-11 -10.140 -10.313 -0.174 (0) + (CO2)2 9.430e-13 1.102e-12 -12.025 -11.958 0.068 66.74 + FeCO3 3.768e-19 4.402e-19 -18.424 -18.356 0.068 (0) + FeHCO3+ 2.630e-19 1.983e-19 -18.580 -18.703 -0.123 (0) +Ca 1.066e-02 + Ca+2 9.902e-03 2.582e-03 -2.004 -2.588 -0.584 -17.52 + CaSO4 6.952e-04 8.123e-04 -3.158 -3.090 0.068 6.45 + CaHCO3+ 3.274e-05 2.286e-05 -4.485 -4.641 -0.156 8.82 + CaCO3 3.058e-05 3.573e-05 -4.515 -4.447 0.068 -14.68 + CaOH+ 1.850e-07 1.394e-07 -6.733 -6.856 -0.123 (0) + CaHSO4+ 1.685e-11 1.270e-11 -10.773 -10.896 -0.123 (0) +Cl 5.657e-01 + Cl- 5.657e-01 3.614e-01 -0.247 -0.442 -0.195 17.63 + MnCl+ 1.077e-09 7.217e-10 -8.968 -9.142 -0.174 -10.40 + HCl 2.191e-10 4.248e-10 -9.659 -9.372 0.288 (0) + MnCl2 9.744e-11 1.138e-10 -10.011 -9.944 0.068 120.14 + MnCl3- 1.691e-11 1.133e-11 -10.772 -10.946 -0.174 45.83 + FeCl+2 1.928e-18 3.889e-19 -17.715 -18.410 -0.695 (0) + FeCl2+ 1.848e-18 1.239e-18 -17.733 -17.907 -0.174 (0) + FeCl+ 1.180e-18 8.890e-19 -17.928 -18.051 -0.123 (0) + FeCl3 3.831e-20 4.476e-20 -19.417 -19.349 0.068 (0) +Fe(2) 9.751e-18 + Fe+2 7.496e-18 1.782e-18 -17.125 -17.749 -0.624 -22.48 + FeCl+ 1.180e-18 8.890e-19 -17.928 -18.051 -0.123 (0) + FeSO4 3.808e-19 4.449e-19 -18.419 -18.352 0.068 48.23 + FeCO3 3.768e-19 4.402e-19 -18.424 -18.356 0.068 (0) + FeHCO3+ 2.630e-19 1.983e-19 -18.580 -18.703 -0.123 (0) + FeOH+ 5.513e-20 3.695e-20 -19.259 -19.432 -0.174 (0) + Fe(OH)2 1.357e-23 1.585e-23 -22.867 -22.800 0.068 (0) + Fe(OH)3- 2.316e-25 1.552e-25 -24.635 -24.809 -0.174 (0) + FeHSO4+ 1.163e-26 8.769e-27 -25.934 -26.057 -0.123 (0) + Fe(HS)2 0.000e+00 0.000e+00 -287.919 -287.851 0.068 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -425.218 -425.340 -0.123 (0) +Fe(3) 3.711e-08 + Fe(OH)3 2.814e-08 3.288e-08 -7.551 -7.483 0.068 (0) + Fe(OH)4- 6.043e-09 4.122e-09 -8.219 -8.385 -0.166 (0) + Fe(OH)2+ 2.928e-09 1.997e-09 -8.533 -8.700 -0.166 (0) + FeOH+2 2.072e-13 4.180e-14 -12.684 -13.379 -0.695 (0) + FeCl+2 1.928e-18 3.889e-19 -17.715 -18.410 -0.695 (0) + FeCl2+ 1.848e-18 1.239e-18 -17.733 -17.907 -0.174 (0) + FeSO4+ 1.487e-18 9.966e-19 -17.828 -18.001 -0.174 (0) + Fe+3 8.321e-19 7.031e-20 -18.080 -19.153 -1.073 (0) + Fe(SO4)2- 5.527e-20 4.166e-20 -19.257 -19.380 -0.123 (0) + FeCl3 3.831e-20 4.476e-20 -19.417 -19.349 0.068 (0) + Fe2(OH)2+4 1.052e-23 1.141e-25 -22.978 -24.943 -1.965 (0) + FeHSO4+2 2.692e-26 8.689e-27 -25.570 -26.061 -0.491 (0) + Fe3(OH)4+5 4.041e-28 3.441e-31 -27.394 -30.463 -3.070 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.419 -44.351 0.068 28.63 +K 1.058e-02 + K+ 1.036e-02 6.542e-03 -1.985 -2.184 -0.200 8.81 + KSO4- 2.172e-04 1.991e-04 -3.663 -3.701 -0.038 31.31 +Mg 5.507e-02 + Mg+2 5.087e-02 1.528e-02 -1.293 -1.816 -0.523 -19.84 + MgSO4 3.621e-03 4.943e-03 -2.441 -2.306 0.135 -8.12 + MgHCO3+ 2.991e-04 1.903e-04 -3.524 -3.721 -0.196 4.90 + Mg(SO4)2-2 1.729e-04 5.054e-05 -3.762 -4.296 -0.534 46.73 + MgCO3 9.449e-05 1.104e-04 -4.025 -3.957 0.068 -17.06 + MgOH+ 3.664e-06 2.604e-06 -5.436 -5.584 -0.148 (0) +Mn(2) 3.773e-09 + Mn+2 2.062e-09 4.902e-10 -8.686 -9.310 -0.624 -17.16 + MnCl+ 1.077e-09 7.217e-10 -8.968 -9.142 -0.174 -10.40 + MnCO3 3.432e-10 4.009e-10 -9.465 -9.397 0.068 (0) + MnSO4 1.030e-10 1.203e-10 -9.987 -9.920 0.068 34.89 + MnCl2 9.744e-11 1.138e-10 -10.011 -9.944 0.068 120.14 + MnHCO3+ 7.252e-11 4.860e-11 -10.140 -10.313 -0.174 (0) + MnCl3- 1.691e-11 1.133e-11 -10.772 -10.946 -0.174 45.83 + MnOH+ 1.066e-12 7.141e-13 -11.972 -12.146 -0.174 (0) + Mn(OH)3- 3.992e-19 2.675e-19 -18.399 -18.573 -0.174 (0) + Mn(NO3)2 1.458e-20 1.704e-20 -19.836 -19.769 0.068 48.27 +Mn(3) 1.047e-23 + Mn+3 1.047e-23 8.848e-25 -22.980 -24.053 -1.073 (0) +N(0) 1.671e-11 + N2 8.354e-12 9.761e-12 -11.078 -11.011 0.068 29.29 +N(3) 1.889e-16 + NO2- 1.889e-16 1.124e-16 -15.724 -15.949 -0.225 23.96 +N(5) 4.847e-06 + NO3- 4.847e-06 2.885e-06 -5.314 -5.540 -0.225 27.62 + Mn(NO3)2 1.458e-20 1.704e-20 -19.836 -19.769 0.068 48.27 +Na 4.854e-01 + Na+ 4.719e-01 3.428e-01 -0.326 -0.465 -0.139 -1.76 + NaSO4- 1.342e-02 9.188e-03 -1.872 -2.037 -0.164 20.34 + NaHCO3 9.039e-05 1.293e-04 -4.044 -3.888 0.155 44.18 + NaOH 1.779e-17 2.078e-17 -16.750 -16.682 0.068 (0) +O(0) 4.176e-11 + O2 2.088e-11 2.439e-11 -10.680 -10.613 0.068 28.29 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -139.316 -139.526 -0.210 19.70 + H2S 0.000e+00 0.000e+00 -140.859 -140.792 0.068 29.51 + S-2 0.000e+00 0.000e+00 -143.866 -144.561 -0.695 (0) + (H2S)2 0.000e+00 0.000e+00 -283.183 -283.115 0.068 30.79 + Fe(HS)2 0.000e+00 0.000e+00 -287.919 -287.851 0.068 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -425.218 -425.340 -0.123 (0) +S(6) 2.926e-02 + NaSO4- 1.342e-02 9.188e-03 -1.872 -2.037 -0.164 20.34 + SO4-2 1.096e-02 2.078e-03 -1.960 -2.682 -0.722 11.66 + MgSO4 3.621e-03 4.943e-03 -2.441 -2.306 0.135 -8.12 + CaSO4 6.952e-04 8.123e-04 -3.158 -3.090 0.068 6.45 + KSO4- 2.172e-04 1.991e-04 -3.663 -3.701 -0.038 31.31 + Mg(SO4)2-2 1.729e-04 5.054e-05 -3.762 -4.296 -0.534 46.73 + AmmHSO4- 4.373e-08 2.006e-08 -7.359 -7.698 -0.338 38.23 + HSO4- 5.430e-10 4.092e-10 -9.265 -9.388 -0.123 38.82 + MnSO4 1.030e-10 1.203e-10 -9.987 -9.920 0.068 34.89 + CaHSO4+ 1.685e-11 1.270e-11 -10.773 -10.896 -0.123 (0) + FeSO4+ 1.487e-18 9.966e-19 -17.828 -18.001 -0.174 (0) + FeSO4 3.808e-19 4.449e-19 -18.419 -18.352 0.068 48.23 + Fe(SO4)2- 5.527e-20 4.166e-20 -19.257 -19.380 -0.123 (0) + FeHSO4+2 2.692e-26 8.689e-27 -25.570 -26.061 -0.491 (0) + FeHSO4+ 1.163e-26 8.769e-27 -25.934 -26.057 -0.123 (0) +Si 7.382e-05 + H4SiO4 7.095e-05 8.289e-05 -4.149 -4.081 0.068 54.40 + H3SiO4- 2.873e-06 1.829e-06 -5.542 -5.738 -0.196 27.67 + H2SiO4-2 4.392e-11 9.501e-12 -10.357 -11.022 -0.665 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(278 K, 1 atm) + + Amm(g) -9.66 -7.41 2.25 Amm + Anhydrite -1.20 -5.27 -4.07 CaSO4 + Aragonite 0.66 -7.58 -8.24 CaCO3 + Arcanite -4.85 -7.05 -2.20 K2SO4 + Calcite 0.82 -7.58 -8.39 CaCO3 + CH4(g) -140.33 -142.89 -2.56 CH4 + Chalcedony -0.26 -4.06 -3.80 SiO2 + Chrysotile 2.65 37.51 34.85 Mg3Si2O5(OH)4 + CO2(g) -3.76 -4.95 -1.19 CO2 + Dolomite 2.46 -14.38 -16.84 CaMg(CO3)2 + Epsomite -2.70 -4.56 -1.86 MgSO4:7H2O + Fe(OH)3(a) 1.49 6.38 4.89 Fe(OH)3 + FeS(ppt) -144.84 -148.75 -3.92 FeS + Goethite 6.63 6.39 -0.24 FeOOH + Gypsum -0.68 -5.29 -4.61 CaSO4:2H2O + H2(g) -41.32 -44.35 -3.03 H2 + H2O(g) -2.07 -0.01 2.06 H2O + H2S(g) -140.05 -148.05 -7.99 H2S + Halite -2.46 -0.91 1.55 NaCl + Hausmannite -1.88 64.46 66.33 Mn3O4 + Hematite 15.18 12.79 -2.38 Fe2O3 + Hexahydrite -2.96 -4.55 -1.59 MgSO4:6H2O + Jarosite-K -6.37 -13.93 -7.56 KFe3(SO4)2(OH)6 + Kieserite -3.11 -4.51 -1.40 MgSO4:H2O + Mackinawite -144.11 -148.75 -4.65 FeS + Manganite 3.02 28.36 25.34 MnOOH + Melanterite -18.00 -20.49 -2.49 FeSO4:7H2O + Mirabilite -1.45 -3.70 -2.25 Na2SO4:10H2O + N2(g) -7.98 -11.01 -3.03 N2 + O2(g) -7.90 -10.61 -2.71 O2 + Pyrite -236.43 -255.51 -19.07 FeS2 + Pyrochroite -7.48 7.72 15.20 Mn(OH)2 + Pyrolusite 4.19 49.00 44.81 MnO2:H2O + Quartz 0.23 -4.06 -4.30 SiO2 + Rhodochrosite -3.24 -14.30 -11.05 MnCO3 + Sepiolite 1.89 18.21 16.32 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -0.45 18.21 18.66 Mg2Si3O7.5OH:3H2O + Siderite -11.98 -22.74 -10.76 FeCO3 + SiO2(a) -1.18 -4.06 -2.89 SiO2 + Sulfur -104.88 -99.50 5.38 S + Sylvite -3.42 -2.63 0.79 KCl + Talc 5.54 29.39 23.84 Mg3Si4O10(OH)2 + Thenardite -3.41 -3.61 -0.20 Na2SO4 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 3. + +Using solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) +Using temperature 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 1.724e-06 1.724e-06 + C 2.236e-03 2.236e-03 + Ca 1.066e-02 1.066e-02 + Cl 5.657e-01 5.657e-01 + Fe 3.711e-08 3.711e-08 + K 1.058e-02 1.058e-02 + Mg 5.507e-02 5.507e-02 + Mn 3.773e-09 3.773e-09 + N 4.847e-06 4.847e-06 + Na 4.854e-01 4.854e-01 + S 2.926e-02 2.926e-02 + Si 7.382e-05 7.382e-05 + +----------------------------Description of solution---------------------------- + + pH = 8.439 Charge balance + pe = 11.776 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 10°C) = 36246 + Density (g/cm³) = 1.02685 + Volume (L) = 1.00925 + Viscosity (mPa s) = 1.47193 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 6.743e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.406e-03 + Total CO2 (mol/kg) = 2.236e-03 + Temperature (°C) = 10.00 + Electrical balance (eq) = 7.936e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Iterations = 20 + Total H = 1.110148e+02 + Total O = 5.563027e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.289e-06 7.931e-07 -5.890 -6.101 -0.211 -3.63 + H+ 4.794e-09 3.637e-09 -8.319 -8.439 -0.120 0.00 + H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.02 +Amm 1.724e-06 + AmmH+ 1.635e-06 9.301e-07 -5.787 -6.031 -0.245 17.84 + AmmHSO4- 4.809e-08 2.204e-08 -7.318 -7.657 -0.339 38.92 + Amm 4.080e-08 4.765e-08 -7.389 -7.322 0.067 23.51 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -140.211 -140.144 0.067 -3.67 +C(4) 2.236e-03 + HCO3- 1.617e-03 1.100e-03 -2.791 -2.958 -0.167 25.55 + MgHCO3+ 2.931e-04 1.861e-04 -3.533 -3.730 -0.197 5.20 + NaHCO3 1.063e-04 1.519e-04 -3.973 -3.818 0.155 44.07 + MgCO3 9.620e-05 1.124e-04 -4.017 -3.949 0.067 -17.07 + CO3-2 4.585e-05 9.837e-06 -4.339 -5.007 -0.668 -2.75 + CaHCO3+ 3.756e-05 2.617e-05 -4.425 -4.582 -0.157 9.18 + CaCO3 2.947e-05 3.442e-05 -4.531 -4.463 0.067 -14.66 + CO2 1.071e-05 1.186e-05 -4.970 -4.926 0.045 33.66 + MnCO3 3.275e-10 3.825e-10 -9.485 -9.417 0.067 (0) + MnHCO3+ 7.179e-11 4.801e-11 -10.144 -10.319 -0.175 (0) + (CO2)2 1.288e-12 1.505e-12 -11.890 -11.823 0.067 67.32 + FeCO3 4.693e-19 5.481e-19 -18.329 -18.261 0.067 (0) + FeHCO3+ 3.399e-19 2.556e-19 -18.469 -18.592 -0.124 (0) +Ca 1.066e-02 + Ca+2 9.911e-03 2.560e-03 -2.004 -2.592 -0.588 -17.23 + CaSO4 6.828e-04 7.975e-04 -3.166 -3.098 0.067 6.79 + CaHCO3+ 3.756e-05 2.617e-05 -4.425 -4.582 -0.157 9.18 + CaCO3 2.947e-05 3.442e-05 -4.531 -4.463 0.067 -14.66 + CaOH+ 1.523e-07 1.145e-07 -6.817 -6.941 -0.124 (0) + CaHSO4+ 2.102e-11 1.581e-11 -10.677 -10.801 -0.124 (0) +Cl 5.657e-01 + Cl- 5.657e-01 3.604e-01 -0.247 -0.443 -0.196 18.04 + MnCl+ 1.075e-09 7.187e-10 -8.969 -9.143 -0.175 -7.87 + HCl 2.560e-10 4.956e-10 -9.592 -9.305 0.287 (0) + MnCl2 9.680e-11 1.131e-10 -10.014 -9.947 0.067 109.25 + MnCl3- 1.678e-11 1.122e-11 -10.775 -10.950 -0.175 45.84 + FeCl+2 1.841e-18 3.680e-19 -17.735 -18.434 -0.699 (0) + FeCl+ 1.537e-18 1.156e-18 -17.813 -17.937 -0.124 (0) + FeCl2+ 1.462e-18 9.775e-19 -17.835 -18.010 -0.175 (0) + FeCl3 3.016e-20 3.523e-20 -19.521 -19.453 0.067 (0) +Fe(2) 1.281e-17 + Fe+2 9.847e-18 2.323e-18 -17.007 -17.634 -0.627 -21.93 + FeCl+ 1.537e-18 1.156e-18 -17.813 -17.937 -0.124 (0) + FeSO4 5.225e-19 6.102e-19 -18.282 -18.215 0.067 38.92 + FeCO3 4.693e-19 5.481e-19 -18.329 -18.261 0.067 (0) + FeHCO3+ 3.399e-19 2.556e-19 -18.469 -18.592 -0.124 (0) + FeOH+ 9.098e-20 6.084e-20 -19.041 -19.216 -0.175 (0) + Fe(OH)2 3.026e-23 3.534e-23 -22.519 -22.452 0.067 (0) + Fe(OH)3- 4.533e-25 3.031e-25 -24.344 -24.518 -0.175 (0) + FeHSO4+ 1.907e-26 1.434e-26 -25.720 -25.843 -0.124 (0) + Fe(HS)2 0.000e+00 0.000e+00 -282.452 -282.384 0.067 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -417.074 -417.198 -0.124 (0) +Fe(3) 3.711e-08 + Fe(OH)3 2.807e-08 3.279e-08 -7.552 -7.484 0.067 (0) + Fe(OH)4- 6.279e-09 4.273e-09 -8.202 -8.369 -0.167 (0) + Fe(OH)2+ 2.761e-09 1.879e-09 -8.559 -8.726 -0.167 (0) + FeOH+2 1.917e-13 3.832e-14 -12.717 -13.417 -0.699 (0) + FeCl+2 1.841e-18 3.680e-19 -17.735 -18.434 -0.699 (0) + FeCl2+ 1.462e-18 9.775e-19 -17.835 -18.010 -0.175 (0) + FeSO4+ 1.272e-18 8.504e-19 -17.896 -18.070 -0.175 (0) + Fe+3 6.691e-19 5.579e-20 -18.175 -19.253 -1.079 (0) + Fe(SO4)2- 4.587e-20 3.449e-20 -19.338 -19.462 -0.124 (0) + FeCl3 3.016e-20 3.523e-20 -19.521 -19.453 0.067 (0) + Fe2(OH)2+4 7.257e-24 7.592e-26 -23.139 -25.120 -1.980 (0) + FeHSO4+2 2.706e-26 8.654e-27 -25.568 -26.063 -0.495 (0) + Fe3(OH)4+5 1.591e-28 1.280e-31 -27.798 -30.893 -3.094 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -43.580 -43.513 0.067 28.63 +K 1.058e-02 + K+ 1.037e-02 6.530e-03 -1.984 -2.185 -0.201 9.08 + KSO4- 2.066e-04 1.888e-04 -3.685 -3.724 -0.039 32.86 +Mg 5.507e-02 + Mg+2 5.065e-02 1.507e-02 -1.295 -1.822 -0.526 -20.00 + MgSO4 3.868e-03 5.276e-03 -2.413 -2.278 0.135 -5.88 + MgHCO3+ 2.931e-04 1.861e-04 -3.533 -3.730 -0.197 5.20 + Mg(SO4)2-2 1.585e-04 4.601e-05 -3.800 -4.337 -0.537 48.87 + MgCO3 9.620e-05 1.124e-04 -4.017 -3.949 0.067 -17.07 + MgOH+ 4.996e-06 3.544e-06 -5.301 -5.451 -0.149 (0) +Mn(2) 3.773e-09 + Mn+2 2.075e-09 4.895e-10 -8.683 -9.310 -0.627 -16.86 + MnCl+ 1.075e-09 7.187e-10 -8.969 -9.143 -0.175 -7.87 + MnCO3 3.275e-10 3.825e-10 -9.485 -9.417 0.067 (0) + MnSO4 1.087e-10 1.270e-10 -9.964 -9.896 0.067 30.96 + MnCl2 9.680e-11 1.131e-10 -10.014 -9.947 0.067 109.25 + MnHCO3+ 7.179e-11 4.801e-11 -10.144 -10.319 -0.175 (0) + MnCl3- 1.678e-11 1.122e-11 -10.775 -10.950 -0.175 45.84 + MnOH+ 1.400e-12 9.361e-13 -11.854 -12.029 -0.175 (0) + Mn(OH)3- 2.273e-19 1.520e-19 -18.643 -18.818 -0.175 (0) + Mn(NO3)2 1.430e-20 1.670e-20 -19.845 -19.777 0.067 46.00 +Mn(3) 1.080e-23 + Mn+3 1.080e-23 9.002e-25 -22.967 -24.046 -1.079 (0) +N(0) 2.330e-11 + N2 1.165e-11 1.361e-11 -10.934 -10.866 0.067 29.29 +N(3) 3.404e-16 + NO2- 3.404e-16 2.020e-16 -15.468 -15.695 -0.227 24.54 +N(5) 4.847e-06 + NO3- 4.847e-06 2.876e-06 -5.314 -5.541 -0.227 28.48 + Mn(NO3)2 1.430e-20 1.670e-20 -19.845 -19.777 0.067 46.00 +Na 4.854e-01 + Na+ 4.716e-01 3.416e-01 -0.326 -0.466 -0.140 -1.36 + NaSO4- 1.369e-02 9.355e-03 -1.864 -2.029 -0.165 21.27 + NaHCO3 1.063e-04 1.519e-04 -3.973 -3.818 0.155 44.07 + NaOH 2.320e-17 2.709e-17 -16.635 -16.567 0.067 (0) +O(0) 5.825e-11 + O2 2.912e-11 3.401e-11 -10.536 -10.468 0.067 28.95 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -136.639 -136.850 -0.211 20.26 + H2S 0.000e+00 0.000e+00 -138.190 -138.123 0.067 31.64 + S-2 0.000e+00 0.000e+00 -141.100 -141.799 -0.699 (0) + (H2S)2 0.000e+00 0.000e+00 -277.775 -277.708 0.067 30.64 + Fe(HS)2 0.000e+00 0.000e+00 -282.452 -282.384 0.067 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -417.074 -417.198 -0.124 (0) +S(6) 2.926e-02 + NaSO4- 1.369e-02 9.355e-03 -1.864 -2.029 -0.165 21.27 + SO4-2 1.050e-02 1.972e-03 -1.979 -2.705 -0.726 12.77 + MgSO4 3.868e-03 5.276e-03 -2.413 -2.278 0.135 -5.88 + CaSO4 6.828e-04 7.975e-04 -3.166 -3.098 0.067 6.79 + KSO4- 2.066e-04 1.888e-04 -3.685 -3.724 -0.039 32.86 + Mg(SO4)2-2 1.585e-04 4.601e-05 -3.800 -4.337 -0.537 48.87 + AmmHSO4- 4.809e-08 2.204e-08 -7.318 -7.657 -0.339 38.92 + HSO4- 6.830e-10 5.136e-10 -9.166 -9.289 -0.124 39.52 + MnSO4 1.087e-10 1.270e-10 -9.964 -9.896 0.067 30.96 + CaHSO4+ 2.102e-11 1.581e-11 -10.677 -10.801 -0.124 (0) + FeSO4+ 1.272e-18 8.504e-19 -17.896 -18.070 -0.175 (0) + FeSO4 5.225e-19 6.102e-19 -18.282 -18.215 0.067 38.92 + Fe(SO4)2- 4.587e-20 3.449e-20 -19.338 -19.462 -0.124 (0) + FeHSO4+2 2.706e-26 8.654e-27 -25.568 -26.063 -0.495 (0) + FeHSO4+ 1.907e-26 1.434e-26 -25.720 -25.843 -0.124 (0) +Si 7.382e-05 + H4SiO4 7.085e-05 8.276e-05 -4.150 -4.082 0.067 53.67 + H3SiO4- 2.968e-06 1.884e-06 -5.527 -5.725 -0.197 28.04 + H2SiO4-2 5.642e-11 1.210e-11 -10.249 -10.917 -0.668 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(283 K, 1 atm) + + Amm(g) -9.45 -7.32 2.13 Amm + Anhydrite -1.17 -5.30 -4.12 CaSO4 + Aragonite 0.66 -7.60 -8.26 CaCO3 + Arcanite -4.97 -7.08 -2.11 K2SO4 + Calcite 0.80 -7.60 -8.40 CaCO3 + CH4(g) -137.51 -140.14 -2.63 CH4 + Chalcedony -0.33 -4.07 -3.73 SiO2 + Chrysotile 2.84 37.00 34.16 Mg3Si2O5(OH)4 + CO2(g) -3.66 -4.93 -1.27 CO2 + Dolomite 2.45 -14.43 -16.88 CaMg(CO3)2 + Epsomite -2.75 -4.59 -1.83 MgSO4:7H2O + Fe(OH)3(a) 1.15 6.04 4.89 Fe(OH)3 + FeS(ppt) -142.13 -146.04 -3.92 FeS + Goethite 6.48 6.05 -0.44 FeOOH + Gypsum -0.72 -5.31 -4.60 CaSO4:2H2O + H2(g) -40.46 -43.51 -3.05 H2 + H2O(g) -1.92 -0.01 1.91 H2O + H2S(g) -137.31 -145.29 -7.98 H2S + Halite -2.47 -0.91 1.56 NaCl + Hausmannite -1.84 63.10 64.94 Mn3O4 + Hematite 14.91 12.10 -2.81 Fe2O3 + Hexahydrite -2.99 -4.58 -1.59 MgSO4:6H2O + Jarosite-K -6.78 -14.77 -8.00 KFe3(SO4)2(OH)6 + Kieserite -3.22 -4.54 -1.31 MgSO4:H2O + Mackinawite -141.40 -146.04 -4.65 FeS + Manganite 2.43 27.77 25.34 MnOOH + Melanterite -17.99 -20.40 -2.41 FeSO4:7H2O + Mirabilite -1.76 -3.72 -1.97 Na2SO4:10H2O + N2(g) -7.80 -10.87 -3.07 N2 + O2(g) -7.70 -10.47 -2.77 O2 + Pyrite -231.99 -250.90 -18.92 FeS2 + Pyrochroite -7.65 7.55 15.20 Mn(OH)2 + Pyrolusite 4.07 47.97 43.91 MnO2:H2O + Quartz 0.15 -4.07 -4.21 SiO2 + Rhodochrosite -3.24 -14.32 -11.07 MnCO3 + Sepiolite 1.70 17.87 16.18 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -0.79 17.87 18.66 Mg2Si3O7.5OH:3H2O + Siderite -11.85 -22.64 -10.79 FeCO3 + SiO2(a) -1.22 -4.07 -2.84 SiO2 + Sulfur -102.94 -97.69 5.25 S + Sylvite -3.45 -2.63 0.82 KCl + Talc 5.68 28.87 23.20 Mg3Si4O10(OH)2 + Thenardite -3.41 -3.64 -0.23 Na2SO4 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 4. + +Using solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) +Using temperature 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 1.724e-06 1.724e-06 + C 2.236e-03 2.236e-03 + Ca 1.066e-02 1.066e-02 + Cl 5.657e-01 5.657e-01 + Fe 3.711e-08 3.711e-08 + K 1.058e-02 1.058e-02 + Mg 5.507e-02 5.507e-02 + Mn 3.773e-09 3.773e-09 + N 4.847e-06 4.847e-06 + Na 4.854e-01 4.854e-01 + S 2.926e-02 2.926e-02 + Si 7.382e-05 7.382e-05 + +----------------------------Description of solution---------------------------- + + pH = 8.362 Charge balance + pe = 11.437 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 15°C) = 41223 + Density (g/cm³) = 1.02587 + Volume (L) = 1.01021 + Viscosity (mPa s) = 1.27555 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 6.730e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.406e-03 + Total CO2 (mol/kg) = 2.236e-03 + Temperature (°C) = 15.00 + Electrical balance (eq) = 7.936e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Iterations = 19 + Total H = 1.110148e+02 + Total O = 5.563027e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.670e-06 1.024e-06 -5.777 -5.990 -0.212 -3.21 + H+ 5.732e-09 4.343e-09 -8.242 -8.362 -0.121 0.00 + H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.03 +Amm 1.724e-06 + AmmH+ 1.621e-06 9.192e-07 -5.790 -6.037 -0.246 18.09 + AmmHSO4- 5.274e-08 2.414e-08 -7.278 -7.617 -0.339 39.44 + Amm 4.970e-08 5.802e-08 -7.304 -7.236 0.067 23.89 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -137.564 -137.497 0.067 -3.13 +C(4) 2.236e-03 + HCO3- 1.600e-03 1.087e-03 -2.796 -2.964 -0.168 26.09 + MgHCO3+ 2.884e-04 1.826e-04 -3.540 -3.739 -0.199 5.45 + NaHCO3 1.240e-04 1.772e-04 -3.906 -3.752 0.155 43.95 + MgCO3 9.713e-05 1.134e-04 -4.013 -3.945 0.067 -17.08 + CO3-2 4.389e-05 9.331e-06 -4.358 -5.030 -0.672 -1.79 + CaHCO3+ 4.184e-05 2.910e-05 -4.378 -4.536 -0.158 9.49 + CaCO3 2.898e-05 3.384e-05 -4.538 -4.471 0.067 -14.63 + CO2 1.140e-05 1.262e-05 -4.943 -4.899 0.044 33.93 + MnCO3 3.103e-10 3.623e-10 -9.508 -9.441 0.067 (0) + MnHCO3+ 7.096e-11 4.734e-11 -10.149 -10.325 -0.176 (0) + (CO2)2 1.766e-12 2.062e-12 -11.753 -11.686 0.067 67.86 + FeCO3 5.701e-19 6.657e-19 -18.244 -18.177 0.067 (0) + FeHCO3+ 4.308e-19 3.232e-19 -18.366 -18.491 -0.125 (0) +Ca 1.066e-02 + Ca+2 9.918e-03 2.536e-03 -2.004 -2.596 -0.592 -17.01 + CaSO4 6.716e-04 7.842e-04 -3.173 -3.106 0.067 7.06 + CaHCO3+ 4.184e-05 2.910e-05 -4.378 -4.536 -0.158 9.49 + CaCO3 2.898e-05 3.384e-05 -4.538 -4.471 0.067 -14.63 + CaOH+ 1.267e-07 9.505e-08 -6.897 -7.022 -0.125 (0) + CaHSO4+ 2.617e-11 1.963e-11 -10.582 -10.707 -0.125 (0) +Cl 5.657e-01 + Cl- 5.657e-01 3.593e-01 -0.247 -0.444 -0.197 18.36 + MnCl+ 1.073e-09 7.155e-10 -8.970 -9.145 -0.176 -5.82 + HCl 2.958e-10 5.720e-10 -9.529 -9.243 0.286 (0) + MnCl2 9.612e-11 1.122e-10 -10.017 -9.950 0.067 100.17 + MnCl3- 1.665e-11 1.111e-11 -10.779 -10.954 -0.176 45.84 + FeCl+ 1.966e-18 1.475e-18 -17.706 -17.831 -0.125 (0) + FeCl+2 1.738e-18 3.442e-19 -17.760 -18.463 -0.703 (0) + FeCl2+ 1.150e-18 7.670e-19 -17.939 -18.115 -0.176 (0) + FeCl3 2.360e-20 2.756e-20 -19.627 -19.560 0.067 (0) +Fe(2) 1.653e-17 + Fe+2 1.272e-17 2.974e-18 -16.896 -17.527 -0.631 -21.46 + FeCl+ 1.966e-18 1.475e-18 -17.706 -17.831 -0.125 (0) + FeSO4 7.044e-19 8.224e-19 -18.152 -18.085 0.067 31.17 + FeCO3 5.701e-19 6.657e-19 -18.244 -18.177 0.067 (0) + FeHCO3+ 4.308e-19 3.232e-19 -18.366 -18.491 -0.125 (0) + FeOH+ 1.469e-19 9.802e-20 -18.833 -19.009 -0.176 (0) + Fe(OH)2 6.560e-23 7.660e-23 -22.183 -22.116 0.067 (0) + Fe(OH)3- 8.702e-25 5.805e-25 -24.060 -24.236 -0.176 (0) + FeHSO4+ 3.068e-26 2.302e-26 -25.513 -25.638 -0.125 (0) + Fe(HS)2 0.000e+00 0.000e+00 -277.175 -277.108 0.067 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -409.212 -409.337 -0.125 (0) +Fe(3) 3.711e-08 + Fe(OH)3 2.798e-08 3.267e-08 -7.553 -7.486 0.067 (0) + Fe(OH)4- 6.537e-09 4.439e-09 -8.185 -8.353 -0.168 (0) + Fe(OH)2+ 2.597e-09 1.763e-09 -8.586 -8.754 -0.168 (0) + FeOH+2 1.763e-13 3.491e-14 -12.754 -13.457 -0.703 (0) + FeCl+2 1.738e-18 3.442e-19 -17.760 -18.463 -0.703 (0) + FeCl2+ 1.150e-18 7.670e-19 -17.939 -18.115 -0.176 (0) + FeSO4+ 1.082e-18 7.215e-19 -17.966 -18.142 -0.176 (0) + Fe+3 5.356e-19 4.404e-20 -18.271 -19.356 -1.085 (0) + Fe(SO4)2- 3.796e-20 2.848e-20 -19.421 -19.545 -0.125 (0) + FeCl3 2.360e-20 2.756e-20 -19.627 -19.560 0.067 (0) + Fe2(OH)2+4 4.995e-24 5.031e-26 -23.301 -25.298 -1.997 (0) + FeHSO4+2 2.702e-26 8.561e-27 -25.568 -26.067 -0.499 (0) + Fe3(OH)4+5 6.349e-29 4.815e-32 -28.197 -31.317 -3.120 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.770 -42.703 0.067 28.62 +K 1.058e-02 + K+ 1.038e-02 6.516e-03 -1.984 -2.186 -0.202 9.30 + KSO4- 1.983e-04 1.808e-04 -3.703 -3.743 -0.040 34.03 +Mg 5.507e-02 + Mg+2 5.039e-02 1.485e-02 -1.298 -1.828 -0.531 -20.14 + MgSO4 4.139e-03 5.642e-03 -2.383 -2.249 0.135 -4.03 + MgHCO3+ 2.884e-04 1.826e-04 -3.540 -3.739 -0.199 5.45 + Mg(SO4)2-2 1.469e-04 4.231e-05 -3.833 -4.374 -0.541 50.68 + MgCO3 9.713e-05 1.134e-04 -4.013 -3.945 0.067 -17.08 + MgOH+ 6.757e-06 4.783e-06 -5.170 -5.320 -0.150 (0) +Mn(2) 3.773e-09 + Mn+2 2.090e-09 4.888e-10 -8.680 -9.311 -0.631 -16.64 + MnCl+ 1.073e-09 7.155e-10 -8.970 -9.145 -0.176 -5.82 + MnCO3 3.103e-10 3.623e-10 -9.508 -9.441 0.067 (0) + MnSO4 1.148e-10 1.341e-10 -9.940 -9.873 0.067 27.69 + MnCl2 9.612e-11 1.122e-10 -10.017 -9.950 0.067 100.17 + MnHCO3+ 7.096e-11 4.734e-11 -10.149 -10.325 -0.176 (0) + MnCl3- 1.665e-11 1.111e-11 -10.779 -10.954 -0.176 45.84 + MnOH+ 1.830e-12 1.221e-12 -11.738 -11.913 -0.176 (0) + Mn(OH)3- 1.337e-19 8.919e-20 -18.874 -19.050 -0.176 (0) + Mn(NO3)2 1.402e-20 1.637e-20 -19.853 -19.786 0.067 44.09 +Mn(3) 1.108e-23 + Mn+3 1.108e-23 9.109e-25 -22.955 -24.041 -1.085 (0) +N(0) 3.206e-11 + N2 1.603e-11 1.872e-11 -10.795 -10.728 0.067 29.29 +N(3) 6.017e-16 + NO2- 6.017e-16 3.559e-16 -15.221 -15.449 -0.228 25.01 +N(5) 4.847e-06 + NO3- 4.847e-06 2.867e-06 -5.314 -5.543 -0.228 29.19 + Mn(NO3)2 1.402e-20 1.637e-20 -19.853 -19.786 0.067 44.09 +Na 4.854e-01 + Na+ 4.714e-01 3.405e-01 -0.327 -0.468 -0.141 -1.03 + NaSO4- 1.386e-02 9.452e-03 -1.858 -2.024 -0.166 22.01 + NaHCO3 1.240e-04 1.772e-04 -3.906 -3.752 0.155 43.95 + NaOH 2.987e-17 3.488e-17 -16.525 -16.457 0.067 (0) +O(0) 8.009e-11 + O2 4.005e-11 4.676e-11 -10.397 -10.330 0.067 29.51 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -134.053 -134.266 -0.212 20.70 + H2S 0.000e+00 0.000e+00 -135.610 -135.543 0.067 33.43 + S-2 0.000e+00 0.000e+00 -138.426 -139.129 -0.703 (0) + (H2S)2 0.000e+00 0.000e+00 -272.550 -272.482 0.067 30.48 + Fe(HS)2 0.000e+00 0.000e+00 -277.175 -277.108 0.067 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -409.212 -409.337 -0.125 (0) +S(6) 2.926e-02 + NaSO4- 1.386e-02 9.452e-03 -1.858 -2.024 -0.166 22.01 + SO4-2 1.009e-02 1.879e-03 -1.996 -2.726 -0.730 13.60 + MgSO4 4.139e-03 5.642e-03 -2.383 -2.249 0.135 -4.03 + CaSO4 6.716e-04 7.842e-04 -3.173 -3.106 0.067 7.06 + KSO4- 1.983e-04 1.808e-04 -3.703 -3.743 -0.040 34.03 + Mg(SO4)2-2 1.469e-04 4.231e-05 -3.833 -4.374 -0.541 50.68 + AmmHSO4- 5.274e-08 2.414e-08 -7.278 -7.617 -0.339 39.44 + HSO4- 8.581e-10 6.437e-10 -9.066 -9.191 -0.125 40.10 + MnSO4 1.148e-10 1.341e-10 -9.940 -9.873 0.067 27.69 + CaHSO4+ 2.617e-11 1.963e-11 -10.582 -10.707 -0.125 (0) + FeSO4+ 1.082e-18 7.215e-19 -17.966 -18.142 -0.176 (0) + FeSO4 7.044e-19 8.224e-19 -18.152 -18.085 0.067 31.17 + Fe(SO4)2- 3.796e-20 2.848e-20 -19.421 -19.545 -0.125 (0) + FeHSO4+ 3.068e-26 2.302e-26 -25.513 -25.638 -0.125 (0) + FeHSO4+2 2.702e-26 8.561e-27 -25.568 -26.067 -0.499 (0) +Si 7.382e-05 + H4SiO4 7.077e-05 8.263e-05 -4.150 -4.083 0.067 53.05 + H3SiO4- 3.056e-06 1.935e-06 -5.515 -5.713 -0.199 28.32 + H2SiO4-2 7.140e-11 1.518e-11 -10.146 -10.819 -0.672 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(288 K, 1 atm) + + Amm(g) -9.25 -7.24 2.01 Amm + Anhydrite -1.15 -5.32 -4.17 CaSO4 + Aragonite 0.65 -7.63 -8.28 CaCO3 + Arcanite -5.07 -7.10 -2.02 K2SO4 + Calcite 0.80 -7.63 -8.42 CaCO3 + CH4(g) -134.80 -137.50 -2.70 CH4 + Chalcedony -0.39 -4.07 -3.67 SiO2 + Chrysotile 3.03 36.51 33.48 Mg3Si2O5(OH)4 + CO2(g) -3.56 -4.90 -1.34 CO2 + Dolomite 2.45 -14.48 -16.94 CaMg(CO3)2 + Epsomite -2.81 -4.61 -1.80 MgSO4:7H2O + Fe(OH)3(a) 0.81 5.71 4.89 Fe(OH)3 + FeS(ppt) -139.52 -143.43 -3.92 FeS + Goethite 6.35 5.71 -0.63 FeOOH + Gypsum -0.75 -5.34 -4.59 CaSO4:2H2O + H2(g) -39.63 -42.70 -3.07 H2 + H2O(g) -1.78 -0.01 1.77 H2O + H2S(g) -134.67 -142.63 -7.96 H2S + Halite -2.47 -0.91 1.56 NaCl + Hausmannite -1.79 61.80 63.59 Mn3O4 + Hematite 14.66 11.44 -3.22 Fe2O3 + Hexahydrite -3.02 -4.61 -1.58 MgSO4:6H2O + Jarosite-K -7.17 -15.58 -8.41 KFe3(SO4)2(OH)6 + Kieserite -3.32 -4.56 -1.25 MgSO4:H2O + Mackinawite -138.78 -143.43 -4.65 FeS + Manganite 1.86 27.20 25.34 MnOOH + Melanterite -17.97 -20.31 -2.34 FeSO4:7H2O + Mirabilite -2.04 -3.75 -1.71 Na2SO4:10H2O + N2(g) -7.62 -10.73 -3.11 N2 + O2(g) -7.52 -10.33 -2.81 O2 + Pyrite -227.69 -246.46 -18.77 FeS2 + Pyrochroite -7.80 7.40 15.20 Mn(OH)2 + Pyrolusite 3.95 46.99 43.04 MnO2:H2O + Quartz 0.07 -4.07 -4.13 SiO2 + Rhodochrosite -3.25 -14.34 -11.09 MnCO3 + Sepiolite 1.52 17.55 16.03 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -1.11 17.55 18.66 Mg2Si3O7.5OH:3H2O + Siderite -11.73 -22.56 -10.83 FeCO3 + SiO2(a) -1.27 -4.07 -2.80 SiO2 + Sulfur -101.07 -95.95 5.12 S + Sylvite -3.48 -2.63 0.85 KCl + Talc 5.81 28.39 22.58 Mg3Si4O10(OH)2 + Thenardite -3.41 -3.66 -0.25 Na2SO4 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 5. + +Using solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) +Using temperature 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 1.724e-06 1.724e-06 + C 2.236e-03 2.236e-03 + Ca 1.066e-02 1.066e-02 + Cl 5.657e-01 5.657e-01 + Fe 3.711e-08 3.711e-08 + K 1.058e-02 1.058e-02 + Mg 5.507e-02 5.507e-02 + Mn 3.773e-09 3.773e-09 + N 4.847e-06 4.847e-06 + Na 4.854e-01 4.854e-01 + S 2.926e-02 2.926e-02 + Si 7.382e-05 7.382e-05 + +----------------------------Description of solution---------------------------- + + pH = 8.289 Charge balance + pe = 11.107 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 20°C) = 46367 + Density (g/cm³) = 1.02467 + Volume (L) = 1.01140 + Viscosity (mPa s) = 1.11824 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 6.717e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.406e-03 + Total CO2 (mol/kg) = 2.236e-03 + Temperature (°C) = 20.00 + Electrical balance (eq) = 7.936e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Iterations = 18 + Total H = 1.110148e+02 + Total O = 5.563027e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.138e-06 1.307e-06 -5.670 -5.884 -0.214 -2.89 + H+ 6.791e-09 5.136e-09 -8.168 -8.289 -0.121 0.00 + H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.05 +Amm 1.724e-06 + AmmH+ 1.606e-06 9.071e-07 -5.794 -6.042 -0.248 18.28 + Amm 6.019e-08 7.026e-08 -7.220 -7.153 0.067 24.19 + AmmHSO4- 5.765e-08 2.635e-08 -7.239 -7.579 -0.340 39.83 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -135.012 -134.945 0.067 -2.64 +C(4) 2.236e-03 + HCO3- 1.582e-03 1.072e-03 -2.801 -2.970 -0.169 26.54 + MgHCO3+ 2.847e-04 1.797e-04 -3.546 -3.745 -0.200 5.65 + NaHCO3 1.437e-04 2.051e-04 -3.843 -3.688 0.154 43.82 + MgCO3 9.724e-05 1.135e-04 -4.012 -3.945 0.067 -17.08 + CaHCO3+ 4.545e-05 3.154e-05 -4.342 -4.501 -0.159 9.74 + CO3-2 4.173e-05 8.787e-06 -4.380 -5.056 -0.677 -1.06 + CaCO3 2.899e-05 3.384e-05 -4.538 -4.471 0.067 -14.62 + CO2 1.221e-05 1.352e-05 -4.913 -4.869 0.044 34.19 + MnCO3 2.918e-10 3.406e-10 -9.535 -9.468 0.067 (0) + MnHCO3+ 7.004e-11 4.661e-11 -10.155 -10.332 -0.177 (0) + (CO2)2 2.426e-12 2.832e-12 -11.615 -11.548 0.067 68.37 + FeCO3 6.769e-19 7.901e-19 -18.170 -18.102 0.067 (0) + FeHCO3+ 5.367e-19 4.017e-19 -18.270 -18.396 -0.126 (0) +Ca 1.066e-02 + Ca+2 9.925e-03 2.511e-03 -2.003 -2.600 -0.597 -16.83 + CaSO4 6.614e-04 7.720e-04 -3.180 -3.112 0.067 7.30 + CaHCO3+ 4.545e-05 3.154e-05 -4.342 -4.501 -0.159 9.74 + CaCO3 2.899e-05 3.384e-05 -4.538 -4.471 0.067 -14.62 + CaOH+ 1.063e-07 7.957e-08 -6.973 -7.099 -0.126 (0) + CaHSO4+ 3.251e-11 2.433e-11 -10.488 -10.614 -0.126 (0) +Cl 5.657e-01 + Cl- 5.657e-01 3.582e-01 -0.247 -0.446 -0.198 18.60 + MnCl+ 1.070e-09 7.121e-10 -8.971 -9.147 -0.177 -4.15 + HCl 3.385e-10 6.538e-10 -9.470 -9.185 0.286 (0) + MnCl2 9.540e-11 1.114e-10 -10.020 -9.953 0.067 92.48 + MnCl3- 1.651e-11 1.099e-11 -10.782 -10.959 -0.177 45.82 + FeCl+ 2.477e-18 1.853e-18 -17.606 -17.732 -0.126 (0) + FeCl+2 1.627e-18 3.190e-19 -17.789 -18.496 -0.708 (0) + FeCl2+ 9.012e-19 5.996e-19 -18.045 -18.222 -0.177 (0) + FeCl3 1.840e-20 2.148e-20 -19.735 -19.668 0.067 (0) +Fe(2) 2.103e-17 + Fe+2 1.617e-17 3.748e-18 -16.791 -17.426 -0.635 -21.06 + FeCl+ 2.477e-18 1.853e-18 -17.606 -17.732 -0.126 (0) + FeSO4 9.345e-19 1.091e-18 -18.029 -17.962 0.067 24.60 + FeCO3 6.769e-19 7.901e-19 -18.170 -18.102 0.067 (0) + FeHCO3+ 5.367e-19 4.017e-19 -18.270 -18.396 -0.126 (0) + FeOH+ 2.326e-19 1.548e-19 -18.633 -18.810 -0.177 (0) + Fe(OH)2 1.385e-22 1.616e-22 -21.859 -21.792 0.067 (0) + Fe(OH)3- 1.639e-24 1.091e-24 -23.785 -23.962 -0.177 (0) + FeHSO4+ 4.853e-26 3.632e-26 -25.314 -25.440 -0.126 (0) + Fe(HS)2 0.000e+00 0.000e+00 -272.081 -272.013 0.067 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -401.619 -401.745 -0.126 (0) +Fe(3) 3.711e-08 + Fe(OH)3 2.786e-08 3.252e-08 -7.555 -7.488 0.067 (0) + Fe(OH)4- 6.815e-09 4.616e-09 -8.167 -8.336 -0.169 (0) + Fe(OH)2+ 2.436e-09 1.650e-09 -8.613 -8.782 -0.169 (0) + FeOH+2 1.615e-13 3.166e-14 -12.792 -13.500 -0.708 (0) + FeCl+2 1.627e-18 3.190e-19 -17.789 -18.496 -0.708 (0) + FeSO4+ 9.161e-19 6.095e-19 -18.038 -18.215 -0.177 (0) + FeCl2+ 9.012e-19 5.996e-19 -18.045 -18.222 -0.177 (0) + Fe+3 4.279e-19 3.464e-20 -18.369 -19.460 -1.092 (0) + Fe(SO4)2- 3.137e-20 2.348e-20 -19.503 -19.629 -0.126 (0) + FeCl3 1.840e-20 2.148e-20 -19.735 -19.668 0.067 (0) + Fe2(OH)2+4 3.439e-24 3.328e-26 -23.464 -25.478 -2.014 (0) + FeHSO4+2 2.688e-26 8.431e-27 -25.571 -26.074 -0.504 (0) + Fe3(OH)4+5 2.575e-29 1.835e-32 -28.589 -31.736 -3.147 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.988 -41.920 0.067 28.61 +K 1.058e-02 + K+ 1.039e-02 6.499e-03 -1.984 -2.187 -0.204 9.50 + KSO4- 1.920e-04 1.745e-04 -3.717 -3.758 -0.042 34.90 +Mg 5.507e-02 + Mg+2 5.010e-02 1.462e-02 -1.300 -1.835 -0.535 -20.28 + MgSO4 4.435e-03 6.042e-03 -2.353 -2.219 0.134 -2.48 + MgHCO3+ 2.847e-04 1.797e-04 -3.546 -3.745 -0.200 5.65 + Mg(SO4)2-2 1.375e-04 3.927e-05 -3.862 -4.406 -0.544 52.24 + MgCO3 9.724e-05 1.135e-04 -4.012 -3.945 0.067 -17.08 + MgOH+ 9.063e-06 6.402e-06 -5.043 -5.194 -0.151 (0) +Mn(2) 3.773e-09 + Mn+2 2.105e-09 4.880e-10 -8.677 -9.312 -0.635 -16.48 + MnCl+ 1.070e-09 7.121e-10 -8.971 -9.147 -0.177 -4.15 + MnCO3 2.918e-10 3.406e-10 -9.535 -9.468 0.067 (0) + MnSO4 1.212e-10 1.414e-10 -9.917 -9.849 0.067 24.92 + MnCl2 9.540e-11 1.114e-10 -10.020 -9.953 0.067 92.48 + MnHCO3+ 7.004e-11 4.661e-11 -10.155 -10.332 -0.177 (0) + MnCl3- 1.651e-11 1.099e-11 -10.782 -10.959 -0.177 45.82 + MnOH+ 2.378e-12 1.582e-12 -11.624 -11.801 -0.177 (0) + Mn(OH)3- 8.090e-20 5.383e-20 -19.092 -19.269 -0.177 (0) + Mn(NO3)2 1.374e-20 1.604e-20 -19.862 -19.795 0.067 42.45 +Mn(3) 1.133e-23 + Mn+3 1.133e-23 9.176e-25 -22.946 -24.037 -1.092 (0) +N(0) 4.351e-11 + N2 2.175e-11 2.539e-11 -10.662 -10.595 0.067 29.29 +N(3) 1.044e-15 + NO2- 1.044e-15 6.155e-16 -14.981 -15.211 -0.230 25.39 +N(5) 4.847e-06 + NO3- 4.847e-06 2.857e-06 -5.314 -5.544 -0.230 29.79 + Mn(NO3)2 1.374e-20 1.604e-20 -19.862 -19.795 0.067 42.45 +Na 4.854e-01 + Na+ 4.713e-01 3.393e-01 -0.327 -0.469 -0.143 -0.75 + NaSO4- 1.395e-02 9.488e-03 -1.855 -2.023 -0.167 22.60 + NaHCO3 1.437e-04 2.051e-04 -3.843 -3.688 0.154 43.82 + NaOH 3.800e-17 4.435e-17 -16.420 -16.353 0.067 (0) +O(0) 1.087e-10 + O2 5.437e-11 6.347e-11 -10.265 -10.197 0.067 29.98 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -131.555 -131.769 -0.214 21.06 + H2S 0.000e+00 0.000e+00 -133.115 -133.048 0.067 34.96 + S-2 0.000e+00 0.000e+00 -135.841 -136.548 -0.708 (0) + (H2S)2 0.000e+00 0.000e+00 -267.498 -267.431 0.067 30.29 + Fe(HS)2 0.000e+00 0.000e+00 -272.081 -272.013 0.067 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -401.619 -401.745 -0.126 (0) +S(6) 2.926e-02 + NaSO4- 1.395e-02 9.488e-03 -1.855 -2.023 -0.167 22.60 + SO4-2 9.746e-03 1.796e-03 -2.011 -2.746 -0.735 14.23 + MgSO4 4.435e-03 6.042e-03 -2.353 -2.219 0.134 -2.48 + CaSO4 6.614e-04 7.720e-04 -3.180 -3.112 0.067 7.30 + KSO4- 1.920e-04 1.745e-04 -3.717 -3.758 -0.042 34.90 + Mg(SO4)2-2 1.375e-04 3.927e-05 -3.862 -4.406 -0.544 52.24 + AmmHSO4- 5.765e-08 2.635e-08 -7.239 -7.579 -0.340 39.83 + HSO4- 1.077e-09 8.059e-10 -8.968 -9.094 -0.126 40.57 + MnSO4 1.212e-10 1.414e-10 -9.917 -9.849 0.067 24.92 + CaHSO4+ 3.251e-11 2.433e-11 -10.488 -10.614 -0.126 (0) + FeSO4 9.345e-19 1.091e-18 -18.029 -17.962 0.067 24.60 + FeSO4+ 9.161e-19 6.095e-19 -18.038 -18.215 -0.177 (0) + Fe(SO4)2- 3.137e-20 2.348e-20 -19.503 -19.629 -0.126 (0) + FeHSO4+ 4.853e-26 3.632e-26 -25.314 -25.440 -0.126 (0) + FeHSO4+2 2.688e-26 8.431e-27 -25.571 -26.074 -0.504 (0) +Si 7.382e-05 + H4SiO4 7.069e-05 8.251e-05 -4.151 -4.083 0.067 52.53 + H3SiO4- 3.136e-06 1.979e-06 -5.504 -5.704 -0.200 28.54 + H2SiO4-2 8.902e-11 1.874e-11 -10.051 -10.727 -0.677 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1 atm) + + Amm(g) -9.06 -7.15 1.90 Amm + Anhydrite -1.12 -5.35 -4.22 CaSO4 + Aragonite 0.65 -7.66 -8.31 CaCO3 + Arcanite -5.17 -7.12 -1.95 K2SO4 + Calcite 0.79 -7.66 -8.45 CaCO3 + CH4(g) -132.19 -134.94 -2.75 CH4 + Chalcedony -0.46 -4.07 -3.61 SiO2 + Chrysotile 3.22 36.06 32.83 Mg3Si2O5(OH)4 + CO2(g) -3.46 -4.87 -1.41 CO2 + Dolomite 2.46 -14.55 -17.00 CaMg(CO3)2 + Epsomite -2.87 -4.64 -1.77 MgSO4:7H2O + Fe(OH)3(a) 0.49 5.38 4.89 Fe(OH)3 + FeS(ppt) -136.99 -140.91 -3.92 FeS + Goethite 6.21 5.39 -0.82 FeOOH + Gypsum -0.78 -5.36 -4.58 CaSO4:2H2O + H2(g) -38.83 -41.92 -3.09 H2 + H2O(g) -1.64 -0.01 1.63 H2O + H2S(g) -132.11 -140.06 -7.95 H2S + Halite -2.48 -0.92 1.57 NaCl + Hausmannite -1.73 60.56 62.29 Mn3O4 + Hematite 14.41 10.79 -3.62 Fe2O3 + Hexahydrite -3.06 -4.63 -1.57 MgSO4:6H2O + Jarosite-K -7.56 -16.37 -8.82 KFe3(SO4)2(OH)6 + Kieserite -3.39 -4.59 -1.20 MgSO4:H2O + Mackinawite -136.26 -140.91 -4.65 FeS + Manganite 1.31 26.65 25.34 MnOOH + Melanterite -17.96 -20.23 -2.27 FeSO4:7H2O + Mirabilite -2.30 -3.77 -1.46 Na2SO4:10H2O + N2(g) -7.45 -10.60 -3.14 N2 + O2(g) -7.34 -10.20 -2.85 O2 + Pyrite -223.55 -242.17 -18.62 FeS2 + Pyrochroite -7.95 7.25 15.20 Mn(OH)2 + Pyrolusite 3.84 46.03 42.19 MnO2:H2O + Quartz -0.01 -4.07 -4.06 SiO2 + Rhodochrosite -3.26 -14.37 -11.11 MnCO3 + Sepiolite 1.35 17.24 15.89 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -1.42 17.24 18.66 Mg2Si3O7.5OH:3H2O + Siderite -11.62 -22.48 -10.86 FeCO3 + SiO2(a) -1.31 -4.07 -2.75 SiO2 + Sulfur -99.26 -94.26 5.00 S + Sylvite -3.51 -2.63 0.87 KCl + Talc 5.95 27.93 21.98 Mg3Si4O10(OH)2 + Thenardite -3.41 -3.68 -0.28 Na2SO4 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 6. + +Using solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) +Using temperature 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 1.724e-06 1.724e-06 + C 2.236e-03 2.236e-03 + Ca 1.066e-02 1.066e-02 + Cl 5.657e-01 5.657e-01 + Fe 3.711e-08 3.711e-08 + K 1.058e-02 1.058e-02 + Mg 5.507e-02 5.507e-02 + Mn 3.773e-09 3.773e-09 + N 4.847e-06 4.847e-06 + Na 4.854e-01 4.854e-01 + S 2.926e-02 2.926e-02 + Si 7.382e-05 7.382e-05 + +----------------------------Description of solution---------------------------- + + pH = 8.220 Charge balance + pe = 10.787 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 51662 + Density (g/cm³) = 1.02325 + Volume (L) = 1.01280 + Viscosity (mPa s) = 0.99012 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 6.704e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.406e-03 + Total CO2 (mol/kg) = 2.236e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 7.936e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Iterations = 17 + Total H = 1.110148e+02 + Total O = 5.563027e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.703e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 + H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 + H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.07 +Amm 1.724e-06 + AmmH+ 1.588e-06 8.938e-07 -5.799 -6.049 -0.250 18.44 + Amm 7.244e-08 8.453e-08 -7.140 -7.073 0.067 24.42 + AmmHSO4- 6.278e-08 2.864e-08 -7.202 -7.543 -0.341 40.10 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -132.550 -132.483 0.067 -2.20 +C(4) 2.236e-03 + HCO3- 1.562e-03 1.055e-03 -2.806 -2.977 -0.170 26.92 + MgHCO3+ 2.820e-04 1.775e-04 -3.550 -3.751 -0.201 5.82 + NaHCO3 1.653e-04 2.358e-04 -3.782 -3.627 0.154 43.67 + MgCO3 9.652e-05 1.126e-04 -4.015 -3.948 0.067 -17.09 + CaHCO3+ 4.833e-05 3.345e-05 -4.316 -4.476 -0.160 9.96 + CO3-2 3.941e-05 8.213e-06 -4.404 -5.085 -0.681 -0.50 + CaCO3 2.938e-05 3.428e-05 -4.532 -4.465 0.067 -14.60 + CO2 1.317e-05 1.458e-05 -4.881 -4.836 0.044 34.43 + MnCO3 2.724e-10 3.178e-10 -9.565 -9.498 0.067 (0) + MnHCO3+ 6.904e-11 4.582e-11 -10.161 -10.339 -0.178 (0) + (CO2)2 3.343e-12 3.901e-12 -11.476 -11.409 0.067 68.87 + FeCO3 7.872e-19 9.186e-19 -18.104 -18.037 0.067 (0) + FeHCO3+ 6.592e-19 4.920e-19 -18.181 -18.308 -0.127 (0) +Ca 1.066e-02 + Ca+2 9.932e-03 2.485e-03 -2.003 -2.605 -0.602 -16.70 + CaSO4 6.516e-04 7.604e-04 -3.186 -3.119 0.067 7.50 + CaHCO3+ 4.833e-05 3.345e-05 -4.316 -4.476 -0.160 9.96 + CaCO3 2.938e-05 3.428e-05 -4.532 -4.465 0.067 -14.60 + CaOH+ 8.991e-08 6.711e-08 -7.046 -7.173 -0.127 (0) + CaHSO4+ 4.035e-11 3.012e-11 -10.394 -10.521 -0.127 (0) +Cl 5.657e-01 + Cl- 5.657e-01 3.570e-01 -0.247 -0.447 -0.200 18.79 + MnCl+ 1.068e-09 7.085e-10 -8.972 -9.150 -0.178 -2.79 + HCl 3.842e-10 7.411e-10 -9.415 -9.130 0.285 (0) + MnCl2 9.463e-11 1.104e-10 -10.024 -9.957 0.067 85.89 + MnCl3- 1.636e-11 1.086e-11 -10.786 -10.964 -0.178 45.78 + FeCl+ 3.078e-18 2.298e-18 -17.512 -17.639 -0.127 (0) + FeCl+2 1.515e-18 2.938e-19 -17.820 -18.532 -0.712 (0) + FeCl2+ 7.061e-19 4.686e-19 -18.151 -18.329 -0.178 (0) + FeCl3 1.434e-20 1.673e-20 -19.844 -19.777 0.067 (0) +Fe(2) 2.642e-17 + Fe+2 2.031e-17 4.662e-18 -16.692 -17.331 -0.639 -20.72 + FeCl+ 3.078e-18 2.298e-18 -17.512 -17.639 -0.127 (0) + FeSO4 1.223e-18 1.427e-18 -17.913 -17.846 0.067 18.97 + FeCO3 7.872e-19 9.186e-19 -18.104 -18.037 0.067 (0) + FeHCO3+ 6.592e-19 4.920e-19 -18.181 -18.308 -0.127 (0) + FeOH+ 3.616e-19 2.399e-19 -18.442 -18.620 -0.178 (0) + Fe(OH)2 2.848e-22 3.324e-22 -21.545 -21.478 0.067 (0) + Fe(OH)3- 3.028e-24 2.010e-24 -23.519 -23.697 -0.178 (0) + FeHSO4+ 7.572e-26 5.651e-26 -25.121 -25.248 -0.127 (0) + Fe(HS)2 0.000e+00 0.000e+00 -267.157 -267.090 0.067 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -394.280 -394.407 -0.127 (0) +Fe(3) 3.711e-08 + Fe(OH)3 2.772e-08 3.235e-08 -7.557 -7.490 0.067 (0) + Fe(OH)4- 7.107e-09 4.802e-09 -8.148 -8.319 -0.170 (0) + Fe(OH)2+ 2.284e-09 1.543e-09 -8.641 -8.812 -0.170 (0) + FeOH+2 1.477e-13 2.863e-14 -12.831 -13.543 -0.712 (0) + FeCl+2 1.515e-18 2.938e-19 -17.820 -18.532 -0.712 (0) + FeSO4+ 7.749e-19 5.142e-19 -18.111 -18.289 -0.178 (0) + FeCl2+ 7.061e-19 4.686e-19 -18.151 -18.329 -0.178 (0) + Fe+3 3.420e-19 2.725e-20 -18.466 -19.565 -1.099 (0) + Fe(SO4)2- 2.594e-20 1.936e-20 -19.586 -19.713 -0.127 (0) + FeCl3 1.434e-20 1.673e-20 -19.844 -19.777 0.067 (0) + Fe2(OH)2+4 2.378e-24 2.207e-26 -23.624 -25.656 -2.032 (0) + FeHSO4+2 2.673e-26 8.297e-27 -25.573 -26.081 -0.508 (0) + Fe3(OH)4+5 1.066e-29 7.114e-33 -28.972 -32.148 -3.176 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.231 -41.164 0.067 28.61 +K 1.058e-02 + K+ 1.039e-02 6.480e-03 -1.983 -2.188 -0.205 9.66 + KSO4- 1.873e-04 1.697e-04 -3.727 -3.770 -0.043 35.55 +Mg 5.507e-02 + Mg+2 4.979e-02 1.437e-02 -1.303 -1.843 -0.540 -20.42 + MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -1.17 + MgHCO3+ 2.820e-04 1.775e-04 -3.550 -3.751 -0.201 5.82 + Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 53.61 + MgCO3 9.652e-05 1.126e-04 -4.015 -3.948 0.067 -17.09 + MgOH+ 1.205e-05 8.492e-06 -4.919 -5.071 -0.152 (0) +Mn(2) 3.773e-09 + Mn+2 2.122e-09 4.871e-10 -8.673 -9.312 -0.639 -16.37 + MnCl+ 1.068e-09 7.085e-10 -8.972 -9.150 -0.178 -2.79 + MnCO3 2.724e-10 3.178e-10 -9.565 -9.498 0.067 (0) + MnSO4 1.278e-10 1.491e-10 -9.894 -9.827 0.067 22.54 + MnCl2 9.463e-11 1.104e-10 -10.024 -9.957 0.067 85.89 + MnHCO3+ 6.904e-11 4.582e-11 -10.161 -10.339 -0.178 (0) + MnCl3- 1.636e-11 1.086e-11 -10.786 -10.964 -0.178 45.78 + MnOH+ 3.071e-12 2.038e-12 -11.513 -11.691 -0.178 (0) + Mn(OH)3- 5.015e-20 3.328e-20 -19.300 -19.478 -0.178 (0) + Mn(NO3)2 1.347e-20 1.572e-20 -19.871 -19.804 0.067 41.04 +Mn(3) 1.156e-23 + Mn+3 1.156e-23 9.213e-25 -22.937 -24.036 -1.099 (0) +N(0) 5.836e-11 + N2 2.918e-11 3.405e-11 -10.535 -10.468 0.067 29.29 +N(3) 1.780e-15 + NO2- 1.780e-15 1.046e-15 -14.750 -14.981 -0.231 25.71 +N(5) 4.847e-06 + NO3- 4.847e-06 2.847e-06 -5.314 -5.546 -0.231 30.29 + Mn(NO3)2 1.347e-20 1.572e-20 -19.871 -19.804 0.067 41.04 +Na 4.854e-01 + Na+ 4.713e-01 3.382e-01 -0.327 -0.471 -0.144 -0.51 + NaSO4- 1.396e-02 9.474e-03 -1.855 -2.023 -0.168 23.05 + NaHCO3 1.653e-04 2.358e-04 -3.782 -3.627 0.154 43.67 + NaOH 4.774e-17 5.571e-17 -16.321 -16.254 0.067 (0) +O(0) 1.459e-10 + O2 7.295e-11 8.512e-11 -10.137 -10.070 0.067 30.40 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -129.139 -129.354 -0.215 21.35 + H2S 0.000e+00 0.000e+00 -130.700 -130.633 0.067 36.27 + S-2 0.000e+00 0.000e+00 -133.340 -134.052 -0.712 (0) + (H2S)2 0.000e+00 0.000e+00 -262.611 -262.543 0.067 30.09 + Fe(HS)2 0.000e+00 0.000e+00 -267.157 -267.090 0.067 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -394.280 -394.407 -0.127 (0) +S(6) 2.926e-02 + NaSO4- 1.396e-02 9.474e-03 -1.855 -2.023 -0.168 23.05 + SO4-2 9.440e-03 1.721e-03 -2.025 -2.764 -0.739 14.69 + MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -1.17 + CaSO4 6.516e-04 7.604e-04 -3.186 -3.119 0.067 7.50 + KSO4- 1.873e-04 1.697e-04 -3.727 -3.770 -0.043 35.55 + Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 53.61 + AmmHSO4- 6.278e-08 2.864e-08 -7.202 -7.543 -0.341 40.10 + HSO4- 1.351e-09 1.008e-09 -8.869 -8.996 -0.127 40.96 + MnSO4 1.278e-10 1.491e-10 -9.894 -9.827 0.067 22.54 + CaHSO4+ 4.035e-11 3.012e-11 -10.394 -10.521 -0.127 (0) + FeSO4 1.223e-18 1.427e-18 -17.913 -17.846 0.067 18.97 + FeSO4+ 7.749e-19 5.142e-19 -18.111 -18.289 -0.178 (0) + Fe(SO4)2- 2.594e-20 1.936e-20 -19.586 -19.713 -0.127 (0) + FeHSO4+ 7.572e-26 5.651e-26 -25.121 -25.248 -0.127 (0) + FeHSO4+2 2.673e-26 8.297e-27 -25.573 -26.081 -0.508 (0) +Si 7.382e-05 + H4SiO4 7.062e-05 8.241e-05 -4.151 -4.084 0.067 52.08 + H3SiO4- 3.205e-06 2.017e-06 -5.494 -5.695 -0.201 28.72 + H2SiO4-2 1.092e-10 2.276e-11 -9.962 -10.643 -0.681 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Amm(g) -8.87 -7.07 1.80 Amm + Anhydrite -1.09 -5.37 -4.28 CaSO4 + Aragonite 0.65 -7.69 -8.34 CaCO3 + Arcanite -5.26 -7.14 -1.88 K2SO4 + Calcite 0.79 -7.69 -8.48 CaCO3 + CH4(g) -129.68 -132.48 -2.80 CH4 + Chalcedony -0.52 -4.07 -3.55 SiO2 + Chrysotile 3.41 35.62 32.20 Mg3Si2O5(OH)4 + CO2(g) -3.37 -4.84 -1.47 CO2 + Dolomite 2.47 -14.62 -17.08 CaMg(CO3)2 + Epsomite -2.93 -4.67 -1.74 MgSO4:7H2O + Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3 + FeS(ppt) -134.55 -138.47 -3.92 FeS + Goethite 6.08 5.08 -1.00 FeOOH + Gypsum -0.80 -5.39 -4.58 CaSO4:2H2O + H2(g) -38.06 -41.16 -3.10 H2 + H2O(g) -1.51 -0.01 1.50 H2O + H2S(g) -129.64 -137.57 -7.94 H2S + Halite -2.49 -0.92 1.57 NaCl + Hausmannite -1.67 59.36 61.03 Mn3O4 + Hematite 14.17 10.17 -4.01 Fe2O3 + Hexahydrite -3.09 -4.66 -1.57 MgSO4:6H2O + Jarosite-K -7.93 -17.14 -9.21 KFe3(SO4)2(OH)6 + Kieserite -3.45 -4.62 -1.16 MgSO4:H2O + Mackinawite -133.82 -138.47 -4.65 FeS + Manganite 0.78 26.12 25.34 MnOOH + Melanterite -17.95 -20.16 -2.21 FeSO4:7H2O + Mirabilite -2.55 -3.79 -1.24 Na2SO4:10H2O + N2(g) -7.29 -10.47 -3.18 N2 + O2(g) -7.18 -10.07 -2.89 O2 + Pyrite -219.55 -238.03 -18.48 FeS2 + Pyrochroite -8.09 7.11 15.20 Mn(OH)2 + Pyrolusite 3.74 45.12 41.38 MnO2:H2O + Quartz -0.09 -4.07 -3.98 SiO2 + Rhodochrosite -3.27 -14.40 -11.13 MnCO3 + Sepiolite 1.19 16.95 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -1.71 16.95 18.66 Mg2Si3O7.5OH:3H2O + Siderite -11.53 -22.42 -10.89 FeCO3 + SiO2(a) -1.36 -4.07 -2.71 SiO2 + Sulfur -97.50 -92.62 4.88 S + Sylvite -3.54 -2.64 0.90 KCl + Talc 6.09 27.49 21.40 Mg3Si4O10(OH)2 + Thenardite -3.41 -3.71 -0.30 Na2SO4 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 7. + +Using solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) +Using temperature 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 1.724e-06 1.724e-06 + C 2.236e-03 2.236e-03 + Ca 1.066e-02 1.066e-02 + Cl 5.657e-01 5.657e-01 + Fe 3.711e-08 3.711e-08 + K 1.058e-02 1.058e-02 + Mg 5.507e-02 5.507e-02 + Mn 3.773e-09 3.773e-09 + N 4.847e-06 4.847e-06 + Na 4.854e-01 4.854e-01 + S 2.926e-02 2.926e-02 + Si 7.382e-05 7.382e-05 + +----------------------------Description of solution---------------------------- + + pH = 8.153 Charge balance + pe = 10.477 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 30°C) = 57088 + Density (g/cm³) = 1.02164 + Volume (L) = 1.01440 + Viscosity (mPa s) = 0.88426 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 6.691e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.406e-03 + Total CO2 (mol/kg) = 2.236e-03 + Temperature (°C) = 30.00 + Electrical balance (eq) = 7.936e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Iterations = 17 + Total H = 1.110148e+02 + Total O = 5.563027e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.375e-06 2.050e-06 -5.472 -5.688 -0.217 -2.44 + H+ 9.322e-09 7.024e-09 -8.031 -8.153 -0.123 0.00 + H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.09 +Amm 1.724e-06 + AmmH+ 1.569e-06 8.792e-07 -5.804 -6.056 -0.252 18.56 + Amm 8.652e-08 1.009e-07 -7.063 -6.996 0.067 24.59 + AmmHSO4- 6.808e-08 3.101e-08 -7.167 -7.509 -0.342 40.28 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -130.174 -130.107 0.067 -1.79 +C(4) 2.236e-03 + HCO3- 1.540e-03 1.038e-03 -2.812 -2.984 -0.171 27.25 + MgHCO3+ 2.801e-04 1.757e-04 -3.553 -3.755 -0.203 5.96 + NaHCO3 1.890e-04 2.693e-04 -3.724 -3.570 0.154 43.51 + MgCO3 9.492e-05 1.107e-04 -4.023 -3.956 0.067 -17.09 + CaHCO3+ 5.046e-05 3.484e-05 -4.297 -4.458 -0.161 10.14 + CO3-2 3.694e-05 7.615e-06 -4.432 -5.118 -0.686 -0.09 + CaCO3 3.004e-05 3.504e-05 -4.522 -4.455 0.067 -14.58 + CO2 1.430e-05 1.583e-05 -4.845 -4.801 0.044 34.68 + MnCO3 2.521e-10 2.941e-10 -9.598 -9.532 0.067 (0) + MnHCO3+ 6.797e-11 4.497e-11 -10.168 -10.347 -0.179 (0) + (CO2)2 4.626e-12 5.397e-12 -11.335 -11.268 0.067 69.35 + FeCO3 8.990e-19 1.049e-18 -18.046 -17.979 0.067 (0) + FeHCO3+ 8.005e-19 5.959e-19 -18.097 -18.225 -0.128 (0) +Ca 1.066e-02 + Ca+2 9.938e-03 2.457e-03 -2.003 -2.610 -0.607 -16.59 + CaSO4 6.421e-04 7.491e-04 -3.192 -3.125 0.067 7.68 + CaHCO3+ 5.046e-05 3.484e-05 -4.297 -4.458 -0.161 10.14 + CaCO3 3.004e-05 3.504e-05 -4.522 -4.455 0.067 -14.58 + CaOH+ 7.647e-08 5.692e-08 -7.116 -7.245 -0.128 (0) + CaHSO4+ 5.005e-11 3.725e-11 -10.301 -10.429 -0.128 (0) +Cl 5.657e-01 + Cl- 5.657e-01 3.558e-01 -0.247 -0.449 -0.201 18.92 + MnCl+ 1.065e-09 7.047e-10 -8.973 -9.152 -0.179 -1.68 + HCl 4.332e-10 8.346e-10 -9.363 -9.079 0.285 (0) + MnCl2 9.381e-11 1.094e-10 -10.028 -9.961 0.067 80.17 + MnCl3- 1.621e-11 1.072e-11 -10.790 -10.970 -0.179 45.73 + FeCl+ 3.788e-18 2.820e-18 -17.422 -17.550 -0.128 (0) + FeCl+2 1.409e-18 2.701e-19 -17.851 -18.568 -0.717 (0) + FeCl2+ 5.552e-19 3.673e-19 -18.256 -18.435 -0.179 (0) + FeCl3 1.120e-20 1.307e-20 -19.951 -19.884 0.067 (0) +Fe(2) 3.289e-17 + Fe+2 2.526e-17 5.741e-18 -16.598 -17.241 -0.643 -20.41 + FeCl+ 3.788e-18 2.820e-18 -17.422 -17.550 -0.128 (0) + FeSO4 1.582e-18 1.846e-18 -17.801 -17.734 0.067 14.09 + FeCO3 8.990e-19 1.049e-18 -18.046 -17.979 0.067 (0) + FeHCO3+ 8.005e-19 5.959e-19 -18.097 -18.225 -0.128 (0) + FeOH+ 5.531e-19 3.660e-19 -18.257 -18.436 -0.179 (0) + Fe(OH)2 5.718e-22 6.671e-22 -21.243 -21.176 0.067 (0) + Fe(OH)3- 5.488e-24 3.631e-24 -23.261 -23.440 -0.179 (0) + FeHSO4+ 1.170e-25 8.706e-26 -24.932 -25.060 -0.128 (0) + Fe(HS)2 0.000e+00 0.000e+00 -262.396 -262.329 0.067 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -387.183 -387.312 -0.128 (0) +Fe(3) 3.711e-08 + Fe(OH)3 2.757e-08 3.216e-08 -7.560 -7.493 0.067 (0) + Fe(OH)4- 7.405e-09 4.990e-09 -8.130 -8.302 -0.171 (0) + Fe(OH)2+ 2.142e-09 1.443e-09 -8.669 -8.841 -0.171 (0) + FeOH+2 1.351e-13 2.590e-14 -12.869 -13.587 -0.717 (0) + FeCl+2 1.409e-18 2.701e-19 -17.851 -18.568 -0.717 (0) + FeSO4+ 6.568e-19 4.346e-19 -18.183 -18.362 -0.179 (0) + FeCl2+ 5.552e-19 3.673e-19 -18.256 -18.435 -0.179 (0) + Fe+3 2.747e-19 2.151e-20 -18.561 -19.667 -1.106 (0) + Fe(SO4)2- 2.152e-20 1.602e-20 -19.667 -19.795 -0.128 (0) + FeCl3 1.120e-20 1.307e-20 -19.951 -19.884 0.067 (0) + Fe2(OH)2+4 1.659e-24 1.474e-26 -23.780 -25.832 -2.051 (0) + FeHSO4+2 2.669e-26 8.195e-27 -25.574 -26.086 -0.513 (0) + Fe3(OH)4+5 4.531e-30 2.823e-33 -29.344 -32.549 -3.205 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.498 -40.431 0.067 28.60 +K 1.058e-02 + K+ 1.039e-02 6.459e-03 -1.983 -2.190 -0.207 9.81 + KSO4- 1.839e-04 1.661e-04 -3.735 -3.780 -0.044 36.00 +Mg 5.507e-02 + Mg+2 4.945e-02 1.411e-02 -1.306 -1.850 -0.545 -20.55 + MgSO4 5.101e-03 6.942e-03 -2.292 -2.159 0.134 -0.06 + MgHCO3+ 2.801e-04 1.757e-04 -3.553 -3.755 -0.203 5.96 + Mg(SO4)2-2 1.230e-04 3.452e-05 -3.910 -4.462 -0.552 54.81 + MgCO3 9.492e-05 1.107e-04 -4.023 -3.956 0.067 -17.09 + MgOH+ 1.586e-05 1.115e-05 -4.800 -4.953 -0.153 (0) +Mn(2) 3.773e-09 + Mn+2 2.139e-09 4.862e-10 -8.670 -9.313 -0.643 -16.29 + MnCl+ 1.065e-09 7.047e-10 -8.973 -9.152 -0.179 -1.68 + MnCO3 2.521e-10 2.941e-10 -9.598 -9.532 0.067 (0) + MnSO4 1.345e-10 1.569e-10 -9.871 -9.804 0.067 20.48 + MnCl2 9.381e-11 1.094e-10 -10.028 -9.961 0.067 80.17 + MnHCO3+ 6.797e-11 4.497e-11 -10.168 -10.347 -0.179 (0) + MnCl3- 1.621e-11 1.072e-11 -10.790 -10.970 -0.179 45.73 + MnOH+ 3.937e-12 2.605e-12 -11.405 -11.584 -0.179 (0) + Mn(OH)3- 3.169e-20 2.097e-20 -19.499 -19.678 -0.179 (0) + Mn(NO3)2 1.320e-20 1.540e-20 -19.879 -19.813 0.067 39.79 +Mn(3) 1.179e-23 + Mn+3 1.179e-23 9.234e-25 -22.928 -24.035 -1.106 (0) +N(0) 7.748e-11 + N2 3.874e-11 4.519e-11 -10.412 -10.345 0.067 29.29 +N(3) 2.984e-15 + NO2- 2.984e-15 1.746e-15 -14.525 -14.758 -0.233 25.97 +N(5) 4.847e-06 + NO3- 4.847e-06 2.836e-06 -5.314 -5.547 -0.233 30.72 + Mn(NO3)2 1.320e-20 1.540e-20 -19.879 -19.813 0.067 39.79 +Na 4.854e-01 + Na+ 4.713e-01 3.370e-01 -0.327 -0.472 -0.146 -0.30 + NaSO4- 1.392e-02 9.418e-03 -1.856 -2.026 -0.170 23.41 + NaHCO3 1.890e-04 2.693e-04 -3.724 -3.570 0.154 43.51 + NaOH 5.921e-17 6.908e-17 -16.228 -16.161 0.067 (0) +O(0) 1.937e-10 + O2 9.684e-11 1.130e-10 -10.014 -9.947 0.067 30.77 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -126.803 -127.019 -0.217 21.58 + H2S 0.000e+00 0.000e+00 -128.360 -128.293 0.067 37.42 + S-2 0.000e+00 0.000e+00 -130.920 -131.638 -0.717 (0) + (H2S)2 0.000e+00 0.000e+00 -257.879 -257.812 0.067 29.87 + Fe(HS)2 0.000e+00 0.000e+00 -262.396 -262.329 0.067 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -387.183 -387.312 -0.128 (0) +S(6) 2.926e-02 + NaSO4- 1.392e-02 9.418e-03 -1.856 -2.026 -0.170 23.41 + SO4-2 9.167e-03 1.652e-03 -2.038 -2.782 -0.744 15.00 + MgSO4 5.101e-03 6.942e-03 -2.292 -2.159 0.134 -0.06 + CaSO4 6.421e-04 7.491e-04 -3.192 -3.125 0.067 7.68 + KSO4- 1.839e-04 1.661e-04 -3.735 -3.780 -0.044 36.00 + Mg(SO4)2-2 1.230e-04 3.452e-05 -3.910 -4.462 -0.552 54.81 + AmmHSO4- 6.808e-08 3.101e-08 -7.167 -7.509 -0.342 40.28 + HSO4- 1.694e-09 1.261e-09 -8.771 -8.899 -0.128 41.29 + MnSO4 1.345e-10 1.569e-10 -9.871 -9.804 0.067 20.48 + CaHSO4+ 5.005e-11 3.725e-11 -10.301 -10.429 -0.128 (0) + FeSO4 1.582e-18 1.846e-18 -17.801 -17.734 0.067 14.09 + FeSO4+ 6.568e-19 4.346e-19 -18.183 -18.362 -0.179 (0) + Fe(SO4)2- 2.152e-20 1.602e-20 -19.667 -19.795 -0.128 (0) + FeHSO4+ 1.170e-25 8.706e-26 -24.932 -25.060 -0.128 (0) + FeHSO4+2 2.669e-26 8.195e-27 -25.574 -26.086 -0.513 (0) +Si 7.382e-05 + H4SiO4 7.056e-05 8.232e-05 -4.151 -4.085 0.067 51.69 + H3SiO4- 3.260e-06 2.045e-06 -5.487 -5.689 -0.203 28.85 + H2SiO4-2 1.318e-10 2.716e-11 -9.880 -10.566 -0.686 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(303 K, 1 atm) + + Amm(g) -8.69 -7.00 1.69 Amm + Anhydrite -1.06 -5.39 -4.33 CaSO4 + Aragonite 0.64 -7.73 -8.37 CaCO3 + Arcanite -5.34 -7.16 -1.82 K2SO4 + Calcite 0.79 -7.73 -8.52 CaCO3 + CH4(g) -127.26 -130.11 -2.84 CH4 + Chalcedony -0.57 -4.07 -3.49 SiO2 + Chrysotile 3.60 35.19 31.59 Mg3Si2O5(OH)4 + CO2(g) -3.28 -4.80 -1.52 CO2 + Dolomite 2.48 -14.70 -17.18 CaMg(CO3)2 + Epsomite -2.98 -4.69 -1.71 MgSO4:7H2O + Fe(OH)3(a) -0.12 4.77 4.89 Fe(OH)3 + FeS(ppt) -132.19 -136.11 -3.92 FeS + Goethite 5.95 4.78 -1.18 FeOOH + Gypsum -0.82 -5.41 -4.58 CaSO4:2H2O + H2(g) -37.32 -40.43 -3.11 H2 + H2O(g) -1.39 -0.01 1.38 H2O + H2S(g) -127.25 -135.17 -7.93 H2S + Halite -2.50 -0.92 1.57 NaCl + Hausmannite -1.61 58.21 59.81 Mn3O4 + Hematite 13.94 9.56 -4.38 Fe2O3 + Hexahydrite -3.12 -4.68 -1.56 MgSO4:6H2O + Jarosite-K -8.30 -17.89 -9.59 KFe3(SO4)2(OH)6 + Kieserite -3.50 -4.64 -1.14 MgSO4:H2O + Mackinawite -131.46 -136.11 -4.65 FeS + Manganite 0.27 25.61 25.34 MnOOH + Melanterite -17.93 -20.08 -2.15 FeSO4:7H2O + Mirabilite -2.78 -3.81 -1.03 Na2SO4:10H2O + N2(g) -7.14 -10.34 -3.20 N2 + O2(g) -7.02 -9.95 -2.93 O2 + Pyrite -215.68 -234.02 -18.34 FeS2 + Pyrochroite -8.22 6.98 15.20 Mn(OH)2 + Pyrolusite 3.64 44.23 40.59 MnO2:H2O + Quartz -0.16 -4.07 -3.91 SiO2 + Rhodochrosite -3.28 -14.43 -11.15 MnCO3 + Sepiolite 1.03 16.66 15.63 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -2.00 16.66 18.66 Mg2Si3O7.5OH:3H2O + Siderite -11.44 -22.36 -10.92 FeCO3 + SiO2(a) -1.40 -4.07 -2.67 SiO2 + Sulfur -95.80 -91.03 4.77 S + Sylvite -3.56 -2.64 0.92 KCl + Talc 6.23 27.07 20.84 Mg3Si4O10(OH)2 + Thenardite -3.40 -3.73 -0.32 Na2SO4 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 8. + +Using solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) +Using temperature 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 1.724e-06 1.724e-06 + C 2.236e-03 2.236e-03 + Ca 1.066e-02 1.066e-02 + Cl 5.657e-01 5.657e-01 + Fe 3.711e-08 3.711e-08 + K 1.058e-02 1.058e-02 + Mg 5.507e-02 5.507e-02 + Mn 3.773e-09 3.773e-09 + N 4.847e-06 4.847e-06 + Na 4.854e-01 4.854e-01 + S 2.926e-02 2.926e-02 + Si 7.382e-05 7.382e-05 + +----------------------------Description of solution---------------------------- + + pH = 8.089 Charge balance + pe = 10.177 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 35°C) = 62627 + Density (g/cm³) = 1.01985 + Volume (L) = 1.01618 + Viscosity (mPa s) = 0.79569 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 6.679e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.406e-03 + Total CO2 (mol/kg) = 2.236e-03 + Temperature (°C) = 35.00 + Electrical balance (eq) = 7.936e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Iterations = 16 + Total H = 1.110148e+02 + Total O = 5.563027e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.159e-06 2.516e-06 -5.381 -5.599 -0.218 -2.30 + H+ 1.084e-08 8.150e-09 -7.965 -8.089 -0.124 0.00 + H2O 5.551e+01 9.807e-01 1.744 -0.008 0.000 18.12 +Amm 1.724e-06 + AmmH+ 1.548e-06 8.635e-07 -5.810 -6.064 -0.253 18.66 + Amm 1.024e-07 1.195e-07 -6.990 -6.923 0.067 24.72 + AmmHSO4- 7.348e-08 3.340e-08 -7.134 -7.476 -0.342 40.39 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -127.880 -127.814 0.067 -1.40 +C(4) 2.236e-03 + HCO3- 1.517e-03 1.019e-03 -2.819 -2.992 -0.173 27.53 + MgHCO3+ 2.789e-04 1.743e-04 -3.555 -3.759 -0.204 6.07 + NaHCO3 2.146e-04 3.057e-04 -3.668 -3.515 0.154 43.33 + MgCO3 9.242e-05 1.078e-04 -4.034 -3.967 0.067 -17.09 + CaHCO3+ 5.190e-05 3.574e-05 -4.285 -4.447 -0.162 10.30 + CO3-2 3.434e-05 6.998e-06 -4.464 -5.155 -0.691 0.18 + CaCO3 3.086e-05 3.600e-05 -4.511 -4.444 0.067 -14.57 + CO2 1.563e-05 1.731e-05 -4.806 -4.762 0.044 34.92 + MnCO3 2.312e-10 2.696e-10 -9.636 -9.569 0.067 (0) + MnHCO3+ 6.681e-11 4.408e-11 -10.175 -10.356 -0.181 (0) + (CO2)2 6.437e-12 7.507e-12 -11.191 -11.125 0.067 69.83 + FeCO3 1.011e-18 1.179e-18 -17.995 -17.929 0.067 (0) + FeHCO3+ 9.646e-19 7.159e-19 -18.016 -18.145 -0.129 (0) +Ca 1.066e-02 + Ca+2 9.946e-03 2.428e-03 -2.002 -2.615 -0.612 -16.52 + CaSO4 6.324e-04 7.375e-04 -3.199 -3.132 0.067 7.83 + CaHCO3+ 5.190e-05 3.574e-05 -4.285 -4.447 -0.162 10.30 + CaCO3 3.086e-05 3.600e-05 -4.511 -4.444 0.067 -14.57 + CaOH+ 6.533e-08 4.849e-08 -7.185 -7.314 -0.129 (0) + CaHSO4+ 6.210e-11 4.609e-11 -10.207 -10.336 -0.129 (0) +Cl 5.657e-01 + Cl- 5.657e-01 3.545e-01 -0.247 -0.450 -0.203 19.02 + MnCl+ 1.062e-09 7.005e-10 -8.974 -9.155 -0.181 -0.77 + HCl 4.861e-10 9.353e-10 -9.313 -9.029 0.284 (0) + MnCl2 9.294e-11 1.084e-10 -10.032 -9.965 0.067 75.17 + MnCl3- 1.604e-11 1.058e-11 -10.795 -10.975 -0.181 45.66 + FeCl+ 4.630e-18 3.436e-18 -17.334 -17.464 -0.129 (0) + FeCl+2 1.315e-18 2.491e-19 -17.881 -18.604 -0.723 (0) + FeCl2+ 4.399e-19 2.902e-19 -18.357 -18.537 -0.181 (0) + FeCl3 8.821e-21 1.029e-20 -20.054 -19.988 0.067 (0) +Fe(2) 4.070e-17 + Fe+2 3.123e-17 7.023e-18 -16.505 -17.154 -0.648 -20.14 + FeCl+ 4.630e-18 3.436e-18 -17.334 -17.464 -0.129 (0) + FeSO4 2.030e-18 2.368e-18 -17.692 -17.626 0.067 9.82 + FeCO3 1.011e-18 1.179e-18 -17.995 -17.929 0.067 (0) + FeHCO3+ 9.646e-19 7.159e-19 -18.016 -18.145 -0.129 (0) + FeOH+ 8.346e-19 5.506e-19 -18.079 -18.259 -0.181 (0) + Fe(OH)2 1.122e-21 1.308e-21 -20.950 -20.883 0.067 (0) + Fe(OH)3- 9.749e-24 6.431e-24 -23.011 -23.192 -0.181 (0) + FeHSO4+ 1.796e-25 1.333e-25 -24.746 -24.875 -0.129 (0) + Fe(HS)2 0.000e+00 0.000e+00 -257.790 -257.723 0.067 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -380.316 -380.446 -0.129 (0) +Fe(3) 3.711e-08 + Fe(OH)3 2.740e-08 3.196e-08 -7.562 -7.495 0.067 (0) + Fe(OH)4- 7.700e-09 5.174e-09 -8.113 -8.286 -0.173 (0) + Fe(OH)2+ 2.013e-09 1.352e-09 -8.696 -8.869 -0.173 (0) + FeOH+2 1.241e-13 2.351e-14 -12.906 -13.629 -0.723 (0) + FeCl+2 1.315e-18 2.491e-19 -17.881 -18.604 -0.723 (0) + FeSO4+ 5.600e-19 3.695e-19 -18.252 -18.432 -0.181 (0) + FeCl2+ 4.399e-19 2.902e-19 -18.357 -18.537 -0.181 (0) + Fe+3 2.226e-19 1.712e-20 -18.652 -19.766 -1.114 (0) + Fe(SO4)2- 1.797e-20 1.333e-20 -19.746 -19.875 -0.129 (0) + FeCl3 8.821e-21 1.029e-20 -20.054 -19.988 0.067 (0) + Fe2(OH)2+4 1.176e-24 9.977e-27 -23.930 -26.001 -2.071 (0) + FeHSO4+2 2.690e-26 8.165e-27 -25.570 -26.088 -0.518 (0) + Fe3(OH)4+5 1.990e-30 1.154e-33 -29.701 -32.938 -3.237 (0) +H(0) 3.244e-40 + H2 1.622e-40 1.892e-40 -39.790 -39.723 0.067 28.60 +K 1.058e-02 + K+ 1.040e-02 6.436e-03 -1.983 -2.191 -0.208 9.94 + KSO4- 1.816e-04 1.634e-04 -3.741 -3.787 -0.046 36.30 +Mg 5.507e-02 + Mg+2 4.909e-02 1.384e-02 -1.309 -1.859 -0.550 -20.68 + MgSO4 5.468e-03 7.438e-03 -2.262 -2.129 0.134 0.89 + MgHCO3+ 2.789e-04 1.743e-04 -3.555 -3.759 -0.204 6.07 + Mg(SO4)2-2 1.173e-04 3.260e-05 -3.931 -4.487 -0.556 55.89 + MgCO3 9.242e-05 1.078e-04 -4.034 -3.967 0.067 -17.09 + MgOH+ 2.066e-05 1.449e-05 -4.685 -4.839 -0.154 (0) +Mn(2) 3.773e-09 + Mn+2 2.158e-09 4.851e-10 -8.666 -9.314 -0.648 -16.26 + MnCl+ 1.062e-09 7.005e-10 -8.974 -9.155 -0.181 -0.77 + MnCO3 2.312e-10 2.696e-10 -9.636 -9.569 0.067 (0) + MnSO4 1.413e-10 1.648e-10 -9.850 -9.783 0.067 18.68 + MnCl2 9.294e-11 1.084e-10 -10.032 -9.965 0.067 75.17 + MnHCO3+ 6.681e-11 4.408e-11 -10.175 -10.356 -0.181 (0) + MnCl3- 1.604e-11 1.058e-11 -10.795 -10.975 -0.181 45.66 + MnOH+ 5.005e-12 3.302e-12 -11.301 -11.481 -0.181 (0) + Mn(OH)3- 2.030e-20 1.339e-20 -19.692 -19.873 -0.181 (0) + Mn(NO3)2 1.293e-20 1.508e-20 -19.888 -19.822 0.067 38.69 +Mn(3) 1.203e-23 + Mn+3 1.203e-23 9.255e-25 -22.920 -24.034 -1.114 (0) +N(0) 1.019e-10 + N2 5.096e-11 5.943e-11 -10.293 -10.226 0.067 29.29 +N(3) 4.918e-15 + NO2- 4.918e-15 2.866e-15 -14.308 -14.543 -0.235 26.18 +N(5) 4.847e-06 + NO3- 4.847e-06 2.825e-06 -5.314 -5.549 -0.235 31.10 + Mn(NO3)2 1.293e-20 1.508e-20 -19.888 -19.822 0.067 38.69 +Na 4.854e-01 + Na+ 4.714e-01 3.359e-01 -0.327 -0.474 -0.147 -0.12 + NaSO4- 1.382e-02 9.327e-03 -1.859 -2.030 -0.171 23.67 + NaHCO3 2.146e-04 3.057e-04 -3.668 -3.515 0.154 43.33 + NaOH 7.246e-17 8.450e-17 -16.140 -16.073 0.067 (0) +O(0) 2.548e-10 + O2 1.274e-10 1.486e-10 -9.895 -9.828 0.067 31.10 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -124.542 -124.760 -0.218 21.76 + H2S 0.000e+00 0.000e+00 -126.092 -126.025 0.067 38.44 + S-2 0.000e+00 0.000e+00 -128.579 -129.301 -0.723 (0) + (H2S)2 0.000e+00 0.000e+00 -253.294 -253.228 0.067 29.63 + Fe(HS)2 0.000e+00 0.000e+00 -257.790 -257.723 0.067 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -380.316 -380.446 -0.129 (0) +S(6) 2.926e-02 + NaSO4- 1.382e-02 9.327e-03 -1.859 -2.030 -0.171 23.67 + SO4-2 8.918e-03 1.589e-03 -2.050 -2.799 -0.749 15.19 + MgSO4 5.468e-03 7.438e-03 -2.262 -2.129 0.134 0.89 + CaSO4 6.324e-04 7.375e-04 -3.199 -3.132 0.067 7.83 + KSO4- 1.816e-04 1.634e-04 -3.741 -3.787 -0.046 36.30 + Mg(SO4)2-2 1.173e-04 3.260e-05 -3.931 -4.487 -0.556 55.89 + AmmHSO4- 7.348e-08 3.340e-08 -7.134 -7.476 -0.342 40.39 + HSO4- 2.127e-09 1.579e-09 -8.672 -8.802 -0.129 41.56 + MnSO4 1.413e-10 1.648e-10 -9.850 -9.783 0.067 18.68 + CaHSO4+ 6.210e-11 4.609e-11 -10.207 -10.336 -0.129 (0) + FeSO4 2.030e-18 2.368e-18 -17.692 -17.626 0.067 9.82 + FeSO4+ 5.600e-19 3.695e-19 -18.252 -18.432 -0.181 (0) + Fe(SO4)2- 1.797e-20 1.333e-20 -19.746 -19.875 -0.129 (0) + FeHSO4+ 1.796e-25 1.333e-25 -24.746 -24.875 -0.129 (0) + FeHSO4+2 2.690e-26 8.165e-27 -25.570 -26.088 -0.518 (0) +Si 7.382e-05 + H4SiO4 7.052e-05 8.225e-05 -4.152 -4.085 0.067 51.34 + H3SiO4- 3.299e-06 2.062e-06 -5.482 -5.686 -0.204 28.94 + H2SiO4-2 1.560e-10 3.179e-11 -9.807 -10.498 -0.691 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(308 K, 1 atm) + + Amm(g) -8.52 -6.92 1.60 Amm + Anhydrite -1.02 -5.41 -4.39 CaSO4 + Aragonite 0.64 -7.77 -8.41 CaCO3 + Arcanite -5.42 -7.18 -1.76 K2SO4 + Calcite 0.79 -7.77 -8.56 CaCO3 + CH4(g) -124.93 -127.81 -2.88 CH4 + Chalcedony -0.63 -4.07 -3.44 SiO2 + Chrysotile 3.78 34.78 31.00 Mg3Si2O5(OH)4 + CO2(g) -3.19 -4.76 -1.58 CO2 + Dolomite 2.50 -14.78 -17.28 CaMg(CO3)2 + Epsomite -3.04 -4.72 -1.68 MgSO4:7H2O + Fe(OH)3(a) -0.42 4.47 4.89 Fe(OH)3 + FeS(ppt) -129.91 -133.82 -3.92 FeS + Goethite 5.83 4.48 -1.34 FeOOH + Gypsum -0.84 -5.43 -4.59 CaSO4:2H2O + H2(g) -36.60 -39.72 -3.12 H2 + H2O(g) -1.26 -0.01 1.26 H2O + H2S(g) -124.93 -132.85 -7.92 H2S + Halite -2.50 -0.92 1.58 NaCl + Hausmannite -1.55 57.09 58.64 Mn3O4 + Hematite 13.72 8.97 -4.74 Fe2O3 + Hexahydrite -3.16 -4.71 -1.55 MgSO4:6H2O + Jarosite-K -8.65 -18.61 -9.95 KFe3(SO4)2(OH)6 + Kieserite -3.53 -4.67 -1.14 MgSO4:H2O + Mackinawite -129.18 -133.82 -4.65 FeS + Manganite -0.23 25.11 25.34 MnOOH + Melanterite -17.92 -20.01 -2.10 FeSO4:7H2O + Mirabilite -2.99 -3.83 -0.84 Na2SO4:10H2O + N2(g) -7.00 -10.23 -3.23 N2 + O2(g) -6.87 -9.83 -2.96 O2 + Pyrite -211.93 -230.14 -18.21 FeS2 + Pyrochroite -8.35 6.85 15.20 Mn(OH)2 + Pyrolusite 3.54 43.37 39.83 MnO2:H2O + Quartz -0.23 -4.07 -3.84 SiO2 + Rhodochrosite -3.31 -14.47 -11.16 MnCO3 + Sepiolite 0.88 16.39 15.51 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -2.27 16.39 18.66 Mg2Si3O7.5OH:3H2O + Siderite -11.36 -22.31 -10.95 FeCO3 + SiO2(a) -1.44 -4.07 -2.63 SiO2 + Sulfur -94.15 -89.49 4.66 S + Sylvite -3.59 -2.64 0.95 KCl + Talc 6.35 26.65 20.30 Mg3Si4O10(OH)2 + Thenardite -3.40 -3.75 -0.35 Na2SO4 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 9. + +Using solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) +Using temperature 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 1.724e-06 1.724e-06 + C 2.236e-03 2.236e-03 + Ca 1.066e-02 1.066e-02 + Cl 5.657e-01 5.657e-01 + Fe 3.711e-08 3.711e-08 + K 1.058e-02 1.058e-02 + Mg 5.507e-02 5.507e-02 + Mn 3.773e-09 3.773e-09 + N 4.847e-06 4.847e-06 + Na 4.854e-01 4.854e-01 + S 2.926e-02 2.926e-02 + Si 7.382e-05 7.382e-05 + +----------------------------Description of solution---------------------------- + + pH = 8.026 Charge balance + pe = 9.887 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 40°C) = 68258 + Density (g/cm³) = 1.01789 + Volume (L) = 1.01813 + Viscosity (mPa s) = 0.72076 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 6.666e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.406e-03 + Total CO2 (mol/kg) = 2.236e-03 + Temperature (°C) = 40.00 + Electrical balance (eq) = 7.936e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Iterations = 15 + Total H = 1.110148e+02 + Total O = 5.563027e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 5.053e-06 3.045e-06 -5.296 -5.516 -0.220 -2.21 + H+ 1.257e-08 9.429e-09 -7.901 -8.026 -0.125 0.00 + H2O 5.551e+01 9.807e-01 1.744 -0.008 0.000 18.16 +Amm 1.724e-06 + AmmH+ 1.525e-06 8.467e-07 -5.817 -6.072 -0.255 18.72 + Amm 1.201e-07 1.400e-07 -6.920 -6.854 0.067 24.80 + AmmHSO4- 7.892e-08 3.580e-08 -7.103 -7.446 -0.343 40.42 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -125.664 -125.598 0.067 -1.03 +C(4) 2.236e-03 + HCO3- 1.493e-03 1.000e-03 -2.826 -3.000 -0.174 27.77 + MgHCO3+ 2.784e-04 1.734e-04 -3.555 -3.761 -0.206 6.16 + NaHCO3 2.423e-04 3.449e-04 -3.616 -3.462 0.153 43.14 + MgCO3 8.899e-05 1.038e-04 -4.051 -3.984 0.067 -17.10 + CaHCO3+ 5.272e-05 3.620e-05 -4.278 -4.441 -0.163 10.44 + CaCO3 3.176e-05 3.703e-05 -4.498 -4.431 0.067 -14.56 + CO3-2 3.162e-05 6.366e-06 -4.500 -5.196 -0.696 0.34 + CO2 1.723e-05 1.907e-05 -4.764 -4.720 0.044 35.16 + MnCO3 2.099e-10 2.447e-10 -9.678 -9.611 0.067 (0) + MnHCO3+ 6.559e-11 4.313e-11 -10.183 -10.365 -0.182 (0) + (CO2)2 9.021e-12 1.052e-11 -11.045 -10.978 0.067 70.32 + FeHCO3+ 1.157e-18 8.563e-19 -17.937 -18.067 -0.131 (0) + FeCO3 1.122e-18 1.308e-18 -17.950 -17.884 0.067 (0) +Ca 1.066e-02 + Ca+2 9.954e-03 2.399e-03 -2.002 -2.620 -0.618 -16.47 + CaSO4 6.222e-04 7.255e-04 -3.206 -3.139 0.067 7.96 + CaHCO3+ 5.272e-05 3.620e-05 -4.278 -4.441 -0.163 10.44 + CaCO3 3.176e-05 3.703e-05 -4.498 -4.431 0.067 -14.56 + CaOH+ 5.594e-08 4.140e-08 -7.252 -7.383 -0.131 (0) + CaHSO4+ 7.715e-11 5.709e-11 -10.113 -10.243 -0.131 (0) +Cl 5.657e-01 + Cl- 5.657e-01 3.531e-01 -0.247 -0.452 -0.205 19.07 + MnCl+ 1.058e-09 6.961e-10 -8.975 -9.157 -0.182 -0.05 + HCl 5.438e-10 1.045e-09 -9.265 -8.981 0.284 (0) + MnCl2 9.203e-11 1.073e-10 -10.036 -9.969 0.067 70.76 + MnCl3- 1.587e-11 1.043e-11 -10.799 -10.982 -0.182 45.57 + FeCl+ 5.640e-18 4.173e-18 -17.249 -17.380 -0.131 (0) + FeCl+2 1.237e-18 2.314e-19 -17.908 -18.636 -0.728 (0) + FeCl2+ 3.530e-19 2.321e-19 -18.452 -18.634 -0.182 (0) + FeCl3 7.030e-21 8.196e-21 -20.153 -20.086 0.067 (0) +Fe(2) 5.027e-17 + Fe+2 3.851e-17 8.562e-18 -16.414 -17.067 -0.653 -19.90 + FeCl+ 5.640e-18 4.173e-18 -17.249 -17.380 -0.131 (0) + FeSO4 2.591e-18 3.021e-18 -17.587 -17.520 0.067 6.05 + FeOH+ 1.245e-18 8.186e-19 -17.905 -18.087 -0.182 (0) + FeHCO3+ 1.157e-18 8.563e-19 -17.937 -18.067 -0.131 (0) + FeCO3 1.122e-18 1.308e-18 -17.950 -17.884 0.067 (0) + Fe(OH)2 2.152e-21 2.510e-21 -20.667 -20.600 0.067 (0) + Fe(OH)3- 1.697e-23 1.116e-23 -22.770 -22.952 -0.182 (0) + FeHSO4+ 2.754e-25 2.038e-25 -24.560 -24.691 -0.131 (0) + Fe(HS)2 0.000e+00 0.000e+00 -253.330 -253.263 0.067 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -373.668 -373.799 -0.131 (0) +Fe(3) 3.711e-08 + Fe(OH)3 2.723e-08 3.175e-08 -7.565 -7.498 0.067 (0) + Fe(OH)4- 7.982e-09 5.347e-09 -8.098 -8.272 -0.174 (0) + Fe(OH)2+ 1.898e-09 1.272e-09 -8.722 -8.896 -0.174 (0) + FeOH+2 1.149e-13 2.148e-14 -12.940 -13.668 -0.728 (0) + FeCl+2 1.237e-18 2.314e-19 -17.908 -18.636 -0.728 (0) + FeSO4+ 4.823e-19 3.172e-19 -18.317 -18.499 -0.182 (0) + FeCl2+ 3.530e-19 2.321e-19 -18.452 -18.634 -0.182 (0) + Fe+3 1.829e-19 1.380e-20 -18.738 -19.860 -1.122 (0) + Fe(SO4)2- 1.515e-20 1.121e-20 -19.820 -19.950 -0.131 (0) + FeCl3 7.030e-21 8.196e-21 -20.153 -20.086 0.067 (0) + Fe2(OH)2+4 8.513e-25 6.885e-27 -24.070 -26.162 -2.092 (0) + FeHSO4+2 2.752e-26 8.251e-27 -25.560 -26.083 -0.523 (0) + Fe3(OH)4+5 9.100e-31 4.897e-34 -30.041 -33.310 -3.269 (0) +H(0) 1.573e-39 + H2 7.864e-40 9.169e-40 -39.104 -39.038 0.067 28.59 +K 1.058e-02 + K+ 1.040e-02 6.412e-03 -1.983 -2.193 -0.210 10.05 + KSO4- 1.801e-04 1.615e-04 -3.744 -3.792 -0.047 36.47 +Mg 5.507e-02 + Mg+2 4.870e-02 1.356e-02 -1.312 -1.868 -0.555 -20.82 + MgSO4 5.857e-03 7.962e-03 -2.232 -2.099 0.133 1.70 + MgHCO3+ 2.784e-04 1.734e-04 -3.555 -3.761 -0.206 6.16 + Mg(SO4)2-2 1.123e-04 3.088e-05 -3.950 -4.510 -0.561 56.87 + MgCO3 8.899e-05 1.038e-04 -4.051 -3.984 0.067 -17.10 + MgOH+ 2.659e-05 1.860e-05 -4.575 -4.730 -0.155 (0) +Mn(2) 3.773e-09 + Mn+2 2.177e-09 4.839e-10 -8.662 -9.315 -0.653 -16.25 + MnCl+ 1.058e-09 6.961e-10 -8.975 -9.157 -0.182 -0.05 + MnCO3 2.099e-10 2.447e-10 -9.678 -9.611 0.067 (0) + MnSO4 1.481e-10 1.727e-10 -9.829 -9.763 0.067 17.09 + MnCl2 9.203e-11 1.073e-10 -10.036 -9.969 0.067 70.76 + MnHCO3+ 6.559e-11 4.313e-11 -10.183 -10.365 -0.182 (0) + MnCl3- 1.587e-11 1.043e-11 -10.799 -10.982 -0.182 45.57 + MnOH+ 6.301e-12 4.144e-12 -11.201 -11.383 -0.182 (0) + Mn(OH)3- 1.312e-20 8.628e-21 -19.882 -20.064 -0.182 (0) + Mn(NO3)2 1.266e-20 1.476e-20 -19.897 -19.831 0.067 37.70 +Mn(3) 1.231e-23 + Mn+3 1.231e-23 9.291e-25 -22.910 -24.032 -1.122 (0) +N(0) 1.330e-10 + N2 6.650e-11 7.754e-11 -10.177 -10.110 0.067 29.29 +N(3) 7.973e-15 + NO2- 7.973e-15 4.627e-15 -14.098 -14.335 -0.236 26.35 +N(5) 4.847e-06 + NO3- 4.847e-06 2.813e-06 -5.314 -5.551 -0.236 31.42 + Mn(NO3)2 1.266e-20 1.476e-20 -19.897 -19.831 0.067 37.70 +Na 4.854e-01 + Na+ 4.715e-01 3.347e-01 -0.327 -0.475 -0.149 0.04 + NaSO4- 1.369e-02 9.208e-03 -1.864 -2.036 -0.172 23.86 + NaHCO3 2.423e-04 3.449e-04 -3.616 -3.462 0.153 43.14 + NaOH 8.741e-17 1.019e-16 -16.058 -15.992 0.067 (0) +O(0) 3.325e-10 + O2 1.662e-10 1.938e-10 -9.779 -9.713 0.067 31.40 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -122.353 -122.573 -0.220 21.90 + H2S 0.000e+00 0.000e+00 -123.892 -123.825 0.067 39.35 + S-2 0.000e+00 0.000e+00 -126.312 -127.040 -0.728 (0) + (H2S)2 0.000e+00 0.000e+00 -248.850 -248.783 0.067 29.37 + Fe(HS)2 0.000e+00 0.000e+00 -253.330 -253.263 0.067 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -373.668 -373.799 -0.131 (0) +S(6) 2.926e-02 + NaSO4- 1.369e-02 9.208e-03 -1.864 -2.036 -0.172 23.86 + SO4-2 8.687e-03 1.528e-03 -2.061 -2.816 -0.755 15.29 + MgSO4 5.857e-03 7.962e-03 -2.232 -2.099 0.133 1.70 + CaSO4 6.222e-04 7.255e-04 -3.206 -3.139 0.067 7.96 + KSO4- 1.801e-04 1.615e-04 -3.744 -3.792 -0.047 36.47 + Mg(SO4)2-2 1.123e-04 3.088e-05 -3.950 -4.510 -0.561 56.87 + AmmHSO4- 7.892e-08 3.580e-08 -7.103 -7.446 -0.343 40.42 + HSO4- 2.675e-09 1.980e-09 -8.573 -8.703 -0.131 41.78 + MnSO4 1.481e-10 1.727e-10 -9.829 -9.763 0.067 17.09 + CaHSO4+ 7.715e-11 5.709e-11 -10.113 -10.243 -0.131 (0) + FeSO4 2.591e-18 3.021e-18 -17.587 -17.520 0.067 6.05 + FeSO4+ 4.823e-19 3.172e-19 -18.317 -18.499 -0.182 (0) + Fe(SO4)2- 1.515e-20 1.121e-20 -19.820 -19.950 -0.131 (0) + FeHSO4+ 2.754e-25 2.038e-25 -24.560 -24.691 -0.131 (0) + FeHSO4+2 2.752e-26 8.251e-27 -25.560 -26.083 -0.523 (0) +Si 7.382e-05 + H4SiO4 7.051e-05 8.220e-05 -4.152 -4.085 0.067 51.03 + H3SiO4- 3.317e-06 2.066e-06 -5.479 -5.685 -0.206 29.00 + H2SiO4-2 1.809e-10 3.643e-11 -9.743 -10.439 -0.696 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(313 K, 1 atm) + + Amm(g) -8.36 -6.85 1.50 Amm + Anhydrite -0.98 -5.44 -4.45 CaSO4 + Aragonite 0.63 -7.82 -8.45 CaCO3 + Arcanite -5.49 -7.20 -1.71 K2SO4 + Calcite 0.80 -7.82 -8.62 CaCO3 + CH4(g) -122.69 -125.60 -2.91 CH4 + Chalcedony -0.68 -4.07 -3.39 SiO2 + Chrysotile 3.94 34.37 30.43 Mg3Si2O5(OH)4 + CO2(g) -3.09 -4.72 -1.63 CO2 + Dolomite 2.52 -14.88 -17.40 CaMg(CO3)2 + Epsomite -3.10 -4.74 -1.65 MgSO4:7H2O + Fe(OH)3(a) -0.70 4.19 4.89 Fe(OH)3 + FeS(ppt) -127.70 -131.61 -3.92 FeS + Goethite 5.71 4.20 -1.51 FeOOH + Gypsum -0.86 -5.45 -4.60 CaSO4:2H2O + H2(g) -35.91 -39.04 -3.13 H2 + H2O(g) -1.15 -0.01 1.14 H2O + H2S(g) -122.68 -130.60 -7.92 H2S + Halite -2.51 -0.93 1.58 NaCl + Hausmannite -1.50 56.00 57.50 Mn3O4 + Hematite 13.50 8.41 -5.09 Fe2O3 + Hexahydrite -3.19 -4.73 -1.55 MgSO4:6H2O + Jarosite-K -8.99 -19.30 -10.31 KFe3(SO4)2(OH)6 + Kieserite -3.55 -4.69 -1.14 MgSO4:H2O + Mackinawite -126.97 -131.61 -4.65 FeS + Manganite -0.71 24.63 25.34 MnOOH + Melanterite -17.90 -19.94 -2.05 FeSO4:7H2O + Mirabilite -3.18 -3.85 -0.67 Na2SO4:10H2O + N2(g) -6.86 -10.11 -3.25 N2 + O2(g) -6.73 -9.71 -2.98 O2 + Pyrite -208.30 -226.39 -18.08 FeS2 + Pyrochroite -8.48 6.72 15.20 Mn(OH)2 + Pyrolusite 3.44 42.54 39.09 MnO2:H2O + Quartz -0.30 -4.07 -3.77 SiO2 + Rhodochrosite -3.33 -14.51 -11.18 MnCO3 + Sepiolite 0.73 16.12 15.38 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -2.54 16.12 18.66 Mg2Si3O7.5OH:3H2O + Siderite -11.29 -22.26 -10.98 FeCO3 + SiO2(a) -1.47 -4.07 -2.59 SiO2 + Sulfur -92.55 -88.00 4.55 S + Sylvite -3.62 -2.65 0.97 KCl + Talc 6.47 26.24 19.77 Mg3Si4O10(OH)2 + Thenardite -3.39 -3.77 -0.37 Na2SO4 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + diff --git a/mytest/seaw_SC_101.sel b/mytest/seaw_SC_101.sel new file mode 100644 index 000000000..cc9136e84 --- /dev/null +++ b/mytest/seaw_SC_101.sel @@ -0,0 +1,11 @@ + Mu SC + 0.670394517464 51662.1249304173 + 0.677241559745 26833.0021614872 + 0.675718390139 31448.5891724650 + 0.674297606068 36246.7554334094 + 0.672952010214 41223.9113111721 + 0.671657714645 46367.8491839735 + 0.670394517381 51662.1249269513 + 0.669145943714 57088.2991261325 + 0.667899113105 62627.0014883038 + 0.666644515097 68258.4116509715 diff --git a/mytest/tn_KBr b/mytest/tn_KBr new file mode 100644 index 000000000..636ec8d2e --- /dev/null +++ b/mytest/tn_KBr @@ -0,0 +1,56 @@ +database ../database/phreeqc.dat +SELECTED_OUTPUT 101 + -file tn_KBr_101.sel +USER_PUNCH 101 + -headings Mu SC + -start +10 PUNCH STR_F$(MU, 20, 12) +20 PUNCH STR_F$(SC, 20, 10) + -end +#PRINT; -reset false +SOLUTION 1; pH 7 charge; K 0.1; Br 0.1; END + +USE solution 1 +REACTION_TEMPERATURE 1 +0, 5, 15, 18, 25, 35, 45, 55 +USER_GRAPH +-headings H+ OH- K+ Br- +-axis_titles "temp / °C" "Limiting equivalent conductance / (uS cm^2 / mol" +600 plot_xy tc, L_H(step_no), color = Red, line_width = 0 +605 plot_xy tc, L_OH(step_no), color = green, line_width = 0 +610 plot_xy tc, L_K(step_no), color = Blue, line_width = 0 +615 plot_xy tc, L_Br(step_no), color = Orange, line_width = 0 +620 plot_xy tc, calcH , color = Red, symbol_size= 0 +625 plot_xy tc, calcOH , color = green, symbol_size= 0 +630 plot_xy tc, calcK , color = Blue, symbol_size = 0 +635 plot_xy tc, calcBr , color = Orange,symbol_size = 0 +# USER_punch # data from Robinson & Stokes +10 DATA 225, 250, 301, 315, 350, 397, 441, 483, 630 +15 restore 10 : dim L_H (9) : for i = 1 to step_no : read L_H(i) : next i +20 DATA 105, 125, 166, 176, 199, 233, 267, 301, 450 +25 restore 20 : dim L_OH (9) : for i = 1 to step_no : read L_OH(i) : next i +30 DATA 19.4, 22.8, 30.2, 32.8, 38.7, 48, 58, 68.7, 115 +35 restore 30 : dim L_Li (9) : for i = 1 to step_no : read L_Li(i) : next i +40 DATA 26.5, 30.3, 39.8, 42.8, 50.1, 61.5, 73.7, 86.9, 145 +45 restore 40 : dim L_Na (9) : for i = 1 to step_no : read L_Na(i) : next i +50 DATA 40.7, 46.8, 59.7, 63.9, 73.5, 88.2, 103.5, 119.3, 195 +55 restore 50 : dim L_K (9) : for i = 1 to step_no : read L_K(i) : next i +60 DATA 42.6, 49.2, 63.2, 68, 78.1, 94, 110.7, 127.9 +65 restore 60 : dim L_Br (9) : for i = 1 to step_no : read L_Br(i) : next i + +100 s = SC : if step_no = 1 then put(0, 1) : put(0, 2) + +120 calcH = s / mol("H+") / soln_vol * 1e-3 * t_sc("H+") +125 calcOH = s / mol("OH-") / soln_vol * 1e-3 * t_sc("OH-") +130 calcK = s / mol("K+") / soln_vol * 1e-3 * t_sc("K+") +135 calcBr = s / mol("Br-") / soln_vol * 1e-3 * t_sc("Br-") +200 dev1 = 1 - calcH / L_H(step_no) +205 dev2 = 1 - calcOH / L_OH(step_no) +210 dev3 = 1 - calcK / L_K(step_no) +215 dev4 = 1 - calcBr / L_Br(step_no) +320 put(dev1^2 + get(1), 1) : put(1 + get(2), 2) +325 put(dev2^2 + get(1), 1) : put(1 + get(2), 2) +330 put(dev3^2 + get(1), 1) : put(1 + get(2), 2) +335 put(dev4^2 + get(1), 1) : put(1 + get(2), 2) +340 if step_no = 8 then print "s.d. for LL_0 in KBr : " + str_f$((get(1) / (get(2) - 1))^0.5 * 100, 0, 2) + " % (" + trim(str$(get(2))) + " samples)" +END diff --git a/mytest/tn_KBr.out b/mytest/tn_KBr.out new file mode 100644 index 000000000..69a3a94f3 --- /dev/null +++ b/mytest/tn_KBr.out @@ -0,0 +1,628 @@ + Input file: tn_KBr + Output file: tn_KBr.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + database ../database/phreeqc.dat + SELECTED_OUTPUT 101 + file tn_KBr_101.sel + USER_PUNCH 101 + headings Mu SC + start + 10 PUNCH STR_F$(MU, 20, 12) + 20 PUNCH STR_F$(SC, 20, 10) + end + SOLUTION 1 + pH 7 charge + K 0.1 + Br 0.1 + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.000e-04 1.000e-04 + K 1.000e-04 1.000e-04 + +----------------------------Description of solution---------------------------- + + pH = 6.997 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 14 + Density (g/cm³) = 0.99705 + Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89007 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.001e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.172e-18 + Temperature (°C) = 25.00 + Electrical balance (eq) = -6.369e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 2 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.018e-07 1.006e-07 -6.992 -6.997 -0.005 0.00 + OH- 1.018e-07 1.006e-07 -6.992 -6.997 -0.005 -4.13 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Br 1.000e-04 + Br- 1.000e-04 9.884e-05 -4.000 -4.005 -0.005 24.54 +H(0) 1.433e-25 + H2 7.167e-26 7.167e-26 -25.145 -25.145 0.000 28.61 +K 1.000e-04 + K+ 1.000e-04 9.885e-05 -4.000 -4.005 -0.005 8.99 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.091 -42.091 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.04 -25.14 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -39.20 -42.09 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + USE solution 1 + REACTION_TEMPERATURE 1 + 0, 5, 15, 18, 25, 35, 45, 55 + USER_GRAPH + -headings H+ OH- K+ Br- + -axis_titles "temp / °C" "Limiting equivalent conductance / (uS cm^2 / mol" + 600 plot_xy tc, L_H(step_no), color = Red, line_width = 0 + 605 plot_xy tc, L_OH(step_no), color = green, line_width = 0 + 610 plot_xy tc, L_K(step_no), color = Blue, line_width = 0 + 615 plot_xy tc, L_Br(step_no), color = Orange, line_width = 0 + 620 plot_xy tc, calcH , color = Red, symbol_size= 0 + 625 plot_xy tc, calcOH , color = green, symbol_size= 0 + 630 plot_xy tc, calcK , color = Blue, symbol_size = 0 + 635 plot_xy tc, calcBr , color = Orange,symbol_size = 0 + 10 DATA 225, 250, 301, 315, 350, 397, 441, 483, 630 + 15 restore 10 : dim L_H (9) : for i = 1 to step_no : read L_H(i) : next i + 20 DATA 105, 125, 166, 176, 199, 233, 267, 301, 450 + 25 restore 20 : dim L_OH (9) : for i = 1 to step_no : read L_OH(i) : next i + 30 DATA 19.4, 22.8, 30.2, 32.8, 38.7, 48, 58, 68.7, 115 + 35 restore 30 : dim L_Li (9) : for i = 1 to step_no : read L_Li(i) : next i + 40 DATA 26.5, 30.3, 39.8, 42.8, 50.1, 61.5, 73.7, 86.9, 145 + 45 restore 40 : dim L_Na (9) : for i = 1 to step_no : read L_Na(i) : next i + 50 DATA 40.7, 46.8, 59.7, 63.9, 73.5, 88.2, 103.5, 119.3, 195 + 55 restore 50 : dim L_K (9) : for i = 1 to step_no : read L_K(i) : next i + 60 DATA 42.6, 49.2, 63.2, 68, 78.1, 94, 110.7, 127.9 + 65 restore 60 : dim L_Br (9) : for i = 1 to step_no : read L_Br(i) : next i + 100 s = SC : if step_no = 1 then put(0, 1) : put(0, 2) + 120 calcH = s / mol("H+") / soln_vol * 1e-3 * t_sc("H+") + 125 calcOH = s / mol("OH-") / soln_vol * 1e-3 * t_sc("OH-") + 130 calcK = s / mol("K+") / soln_vol * 1e-3 * t_sc("K+") + 135 calcBr = s / mol("Br-") / soln_vol * 1e-3 * t_sc("Br-") + 200 dev1 = 1 - calcH / L_H(step_no) + 205 dev2 = 1 - calcOH / L_OH(step_no) + 210 dev3 = 1 - calcK / L_K(step_no) + 215 dev4 = 1 - calcBr / L_Br(step_no) + 320 put(dev1^2 + get(1), 1) : put(1 + get(2), 2) + 325 put(dev2^2 + get(1), 1) : put(1 + get(2), 2) + 330 put(dev3^2 + get(1), 1) : put(1 + get(2), 2) + 335 put(dev4^2 + get(1), 1) : put(1 + get(2), 2) + 340 if step_no = 8 then print "s.d. for LL_0 in KBr : " + str_f$((get(1) / (get(2) - 1))^0.5 * 100, 0, 2) + " % (" + trim(str$(get(2))) + " samples)" + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using temperature 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.000e-04 1.000e-04 + K 1.000e-04 1.000e-04 + +----------------------------Description of solution---------------------------- + + pH = 7.469 Charge balance + pe = 12.502 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 7 + Density (g/cm³) = 0.99985 + Volume (L) = 1.00016 + Viscosity (mPa s) = 1.79182 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.000e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.171e-17 + Temperature (°C) = 0.00 + Electrical balance (eq) = -6.392e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 10 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.432e-08 3.394e-08 -7.464 -7.469 -0.005 -6.19 + H+ 3.432e-08 3.395e-08 -7.464 -7.469 -0.005 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.02 +Br 1.000e-04 + Br- 1.000e-04 9.889e-05 -4.000 -4.005 -0.005 22.38 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.974 -42.974 0.000 28.65 +K 1.000e-04 + K+ 1.000e-04 9.889e-05 -4.000 -4.005 -0.005 7.73 +O(0) 1.156e-15 + O2 5.780e-16 5.780e-16 -15.238 -15.238 0.000 27.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1 atm) + + H2(g) -39.96 -42.97 -3.01 H2 + H2O(g) -2.21 -0.00 2.21 H2O + O2(g) -12.58 -15.24 -2.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 2. + +Using solution 1. +Using temperature 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.000e-04 1.000e-04 + K 1.000e-04 1.000e-04 + +----------------------------Description of solution---------------------------- + + pH = 7.365 Charge balance + pe = 11.298 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 5°C) = 9 + Density (g/cm³) = 0.99997 + Volume (L) = 1.00004 + Viscosity (mPa s) = 1.51823 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.000e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.381e-16 + Temperature (°C) = 5.00 + Electrical balance (eq) = -6.708e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.366e-08 4.317e-08 -7.360 -7.365 -0.005 -5.53 + H+ 4.366e-08 4.318e-08 -7.360 -7.365 -0.005 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.02 +Br 1.000e-04 + Br- 1.000e-04 9.888e-05 -4.000 -4.005 -0.005 23.04 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.383 -40.383 0.000 28.63 +K 1.000e-04 + K+ 1.000e-04 9.888e-05 -4.000 -4.005 -0.005 8.09 +O(0) 5.856e-19 + O2 2.928e-19 2.928e-19 -18.533 -18.533 0.000 28.29 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(278 K, 1 atm) + + H2(g) -37.35 -40.38 -3.03 H2 + H2O(g) -2.06 -0.00 2.06 H2O + O2(g) -15.82 -18.53 -2.71 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 3. + +Using solution 1. +Using temperature 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.000e-04 1.000e-04 + K 1.000e-04 1.000e-04 + +----------------------------Description of solution---------------------------- + + pH = 7.172 Charge balance + pe = 11.048 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 15°C) = 11 + Density (g/cm³) = 0.99911 + Volume (L) = 1.00091 + Viscosity (mPa s) = 1.13762 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.001e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 9.696e-19 + Temperature (°C) = 15.00 + Electrical balance (eq) = -6.371e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.812e-08 6.735e-08 -7.167 -7.172 -0.005 -4.65 + H+ 6.812e-08 6.736e-08 -7.167 -7.172 -0.005 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.03 +Br 1.000e-04 + Br- 1.000e-04 9.886e-05 -4.000 -4.005 -0.005 23.96 +H(0) 5.696e-40 + H2 2.848e-40 2.848e-40 -39.545 -39.545 0.000 28.62 +K 1.000e-04 + K+ 1.000e-04 9.886e-05 -4.000 -4.005 -0.005 8.62 +O(0) 4.706e-17 + O2 2.353e-17 2.353e-17 -16.628 -16.628 0.000 29.51 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(288 K, 1 atm) + + H2(g) -36.47 -39.55 -3.07 H2 + H2O(g) -1.77 -0.00 1.77 H2O + O2(g) -13.82 -16.63 -2.81 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 4. + +Using solution 1. +Using temperature 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.000e-04 1.000e-04 + K 1.000e-04 1.000e-04 + +----------------------------Description of solution---------------------------- + + pH = 7.117 Charge balance + pe = 10.363 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 18°C) = 12 + Density (g/cm³) = 0.99860 + Volume (L) = 1.00141 + Viscosity (mPa s) = 1.05272 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.001e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.059e-18 + Temperature (°C) = 18.00 + Electrical balance (eq) = -6.369e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.717e-08 7.631e-08 -7.113 -7.117 -0.005 0.00 + OH- 7.717e-08 7.629e-08 -7.113 -7.118 -0.005 -4.46 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.04 +Br 1.000e-04 + Br- 1.000e-04 9.886e-05 -4.000 -4.005 -0.005 24.17 +H(0) 1.668e-38 + H2 8.338e-39 8.338e-39 -38.079 -38.079 0.000 28.61 +K 1.000e-04 + K+ 1.000e-04 9.886e-05 -4.000 -4.005 -0.005 8.74 +O(0) 5.828e-19 + O2 2.914e-19 2.914e-19 -18.536 -18.536 0.000 29.80 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(291 K, 1 atm) + + H2(g) -35.00 -38.08 -3.08 H2 + H2O(g) -1.69 -0.00 1.69 H2O + O2(g) -15.70 -18.54 -2.84 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 5. + +Using solution 1. +Using temperature 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.000e-04 1.000e-04 + K 1.000e-04 1.000e-04 + +----------------------------Description of solution---------------------------- + + pH = 6.997 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 14 + Density (g/cm³) = 0.99705 + Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89007 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.001e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.172e-18 + Temperature (°C) = 25.00 + Electrical balance (eq) = -6.369e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 0 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.018e-07 1.006e-07 -6.992 -6.997 -0.005 0.00 + OH- 1.018e-07 1.006e-07 -6.992 -6.997 -0.005 -4.13 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Br 1.000e-04 + Br- 1.000e-04 9.884e-05 -4.000 -4.005 -0.005 24.54 +H(0) 1.433e-25 + H2 7.167e-26 7.167e-26 -25.145 -25.145 0.000 28.61 +K 1.000e-04 + K+ 1.000e-04 9.885e-05 -4.000 -4.005 -0.005 8.99 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.091 -42.091 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.04 -25.14 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -39.20 -42.09 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 6. + +Using solution 1. +Using temperature 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.000e-04 1.000e-04 + K 1.000e-04 1.000e-04 + +----------------------------Description of solution---------------------------- + + pH = 6.840 Charge balance + pe = 9.245 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 35°C) = 17 + Density (g/cm³) = 0.99404 + Volume (L) = 1.00601 + Viscosity (mPa s) = 0.71916 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.001e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -5.406e-18 + Temperature (°C) = 35.00 + Electrical balance (eq) = -6.364e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.463e-07 1.446e-07 -6.835 -6.840 -0.005 0.00 + OH- 1.463e-07 1.446e-07 -6.835 -6.840 -0.005 -3.87 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.12 +Br 1.000e-04 + Br- 1.000e-04 9.882e-05 -4.000 -4.005 -0.005 24.88 +H(0) 8.691e-36 + H2 4.346e-36 4.346e-36 -35.362 -35.362 0.000 28.60 +K 1.000e-04 + K+ 1.000e-04 9.882e-05 -4.000 -4.005 -0.005 9.26 +O(0) 5.854e-19 + O2 2.927e-19 2.927e-19 -18.534 -18.534 0.000 31.10 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(308 K, 1 atm) + + H2(g) -32.24 -35.36 -3.12 H2 + H2O(g) -1.26 -0.00 1.26 H2O + O2(g) -15.58 -18.53 -2.96 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 7. + +Using solution 1. +Using temperature 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.000e-04 1.000e-04 + K 1.000e-04 1.000e-04 + +----------------------------Description of solution---------------------------- + + pH = 6.697 Charge balance + pe = 9.120 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 45°C) = 21 + Density (g/cm³) = 0.99022 + Volume (L) = 1.00989 + Viscosity (mPa s) = 0.59580 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.002e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -3.658e-16 + Temperature (°C) = 45.00 + Electrical balance (eq) = -6.004e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.033e-07 2.009e-07 -6.692 -6.697 -0.005 0.00 + OH- 2.033e-07 2.008e-07 -6.692 -6.697 -0.005 -3.80 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.19 +Br 1.000e-04 + Br- 1.000e-04 9.880e-05 -4.000 -4.005 -0.005 25.04 +H(0) 2.725e-35 + H2 1.362e-35 1.362e-35 -34.866 -34.866 0.000 28.59 +K 1.000e-04 + K+ 1.000e-04 9.880e-05 -4.000 -4.005 -0.005 9.47 +O(0) 5.025e-17 + O2 2.513e-17 2.513e-17 -16.600 -16.600 0.000 31.67 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(318 K, 1 atm) + + H2(g) -31.73 -34.87 -3.13 H2 + H2O(g) -1.03 -0.00 1.03 H2O + O2(g) -13.59 -16.60 -3.01 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 8. + +Using solution 1. +Using temperature 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.000e-04 1.000e-04 + K 1.000e-04 1.000e-04 + +----------------------------Description of solution---------------------------- + + pH = 6.568 Charge balance + pe = 8.063 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 55°C) = 24 + Density (g/cm³) = 0.98570 + Volume (L) = 1.01452 + Viscosity (mPa s) = 0.50365 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.003e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.466e-18 + Temperature (°C) = 55.00 + Electrical balance (eq) = -6.369e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.739e-07 2.706e-07 -6.562 -6.568 -0.005 0.00 + OH- 2.739e-07 2.705e-07 -6.562 -6.568 -0.005 -3.89 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.28 +Br 1.000e-04 + Br- 1.000e-04 9.877e-05 -4.000 -4.005 -0.005 25.07 +H(0) 5.907e-33 + H2 2.953e-33 2.953e-33 -32.530 -32.530 0.000 28.58 +K 1.000e-04 + K+ 1.000e-04 9.878e-05 -4.000 -4.005 -0.005 9.63 +O(0) 5.984e-19 + O2 2.992e-19 2.992e-19 -18.524 -18.524 0.000 32.16 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(328 K, 1 atm) + + H2(g) -29.39 -32.53 -3.14 H2 + H2O(g) -0.81 -0.00 0.81 H2O + O2(g) -15.48 -18.52 -3.05 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + diff --git a/mytest/tn_KBr_101.sel b/mytest/tn_KBr_101.sel new file mode 100644 index 000000000..d7bb15238 --- /dev/null +++ b/mytest/tn_KBr_101.sel @@ -0,0 +1,10 @@ + Mu SC + 0.000100101771 14.7854793704 + 0.000100034323 7.8076688708 + 0.000100043658 9.1052749003 + 0.000100068121 11.8589287182 + 0.000100077172 12.7205854297 + 0.000100101772 14.7854791263 + 0.000100146311 17.8469314252 + 0.000100203266 21.0090449558 + 0.000100273871 24.2387209451 diff --git a/mytest/v_TP_MgSO4 b/mytest/v_TP_MgSO4 index 4ee0ac691..115da5198 100644 --- a/mytest/v_TP_MgSO4 +++ b/mytest/v_TP_MgSO4 @@ -225,21 +225,6 @@ Number pH Mg S(6) temp pressure #viscos 135 7 charge 2.291 2.291 75 290.6 1.536 136 7 charge 2.291 2.291 96.95 290.6 1.099 # 137 7 charge 2.291 2.291 125.55 290.6 0.792 # -USER_GRAPH - -headings 2.29.M -10 x = tot("Mg") : cel1 = 121 : cel2 = 132 : cel3 = 137 -20 if cell_no = cel1 then put(0, 1) : put(0, 2) : put(0, 9) : -30 DATA 0.9407, 0.761, 0.5785, 0.3976, 0.3053, 0.94, 0.7618, 0.5809, 0.4008, 0.3084, 0.2381, 0.1945, 0.1643, 0.9415, 0.7645, 0.5856, 0.4066, 0.3144, 0.2437, 0.1999, 0.1694, 1.0546, 0.8459, 0.6403, 0.4399, 0.33, 1.054, 0.8466, 0.6431, 0.4432, 0.3336, 0.2566, 0.2113, 0.1798, 1.0559, 0.8495, 0.648, 0.4502, 0.34, 0.2625, 0.2169, 0.1855, 1.1837, 0.9437, 0.7163, 0.491, 0.3654, 1.184, 0.946, 0.7198, 0.4948, 0.3694, 0.2834, 0.23, 0.1966, 1.185, 0.9486, 0.7256, 0.5024, 0.3766, 0.2901, 0.2366, 0.2019, 1.442, 1.151, 0.8612, 0.5831, 0.4386, 1.443, 1.153, 0.8651, 0.5875, 0.4433, 0.3306, 0.2597, 1.445, 1.156, 0.8714, 0.5961, 0.4516, 0.3384, 0.2673, 1.651, 1.3048, 0.9738, 0.6495, 0.4894, 1.653, 1.3054, 0.9781, 0.6548, 0.4945, 0.377, 0.3, 1.655, 1.3092, 0.9853, 0.6642, 0.5035, 0.3862, 0.3081, 3.137, 2.415, 1.744, 1.127, 0.804, 3.138, 2.418, 1.751, 1.135, 0.811, 0.605, 0.477, 3.14, 2.422, 1.764, 1.151, 0.827, 0.619, 0.49, 4.414, 3.374, 2.373, 1.503, 1.068, 4.415, 3.376, 2.382, 1.514, 1.078, 0.774, 4.417, 3.348, 2.4, 1.536, 1.099, 0.792, 5.789, 4.352, 2.997, 1.849, 1.295, 5.79, 4.355, 3.009, 1.863, 1.308, 0.963, 5.792, 4.364, 3.031, 1.889, 1.333, 0.985 -40 restore 30 : erase v_ : dim v_(500) : for i = 1 to cell_no : READ v_(i) : next i -50 s = viscos -60 dif = 1 - v_(cell_no)/s : put(dif^2 + get(1), 1) : put(1 + get(2), 2) -70 dmax = 0.15e3 : if abs(dif) > dmax then dif = 0 : put(1 + get(9), 9) -80 a = 1.00e0 : dif = dif * a -90 plot_xy tc, v_(cell_no), line_width = 0, color = Magenta -100 if cell_no >= cel2 then plot_xy tc, s, symbol = None -110 if cell_no = cel3 then print 's.d. in viscosity of MgSO4 ', str_f$(((get(1) / (get(2) - 1))^0.5 * 1e2), 0, 3), '% for', trim(str$(get(2))), 'samples, ' + str_f$(x, 0, 2) + ' M, 25 - 126 oC, 1 - 290 atm, dif < ', str_f$(dmax, 0, 2) + '. ' + str_f$(get(9), 0, 0) + ' outliers.' -END - # 138 7 charge 2.623 2.623 25 1.0 5.789 # 139 7 charge 2.623 2.623 35 1.0 4.352 # 140 7 charge 2.623 2.623 50 1.0 2.997 @@ -257,5 +242,20 @@ END # 152 5.7 2.623 2.623 75.2 290.6 1.889 # 153 5.7 2.623 2.623 97.6 290.6 1.333 # 154 5.7 2.623 2.623 121.01 290.6 0.985 # +USER_GRAPH + -headings 2.29.M +10 x = tot("Mg") : cel1 = 121 : cel2 = 132 : cel3 = 137 +20 if cell_no = cel1 then put(0, 1) : put(0, 2) : put(0, 9) : +30 DATA 0.9407, 0.761, 0.5785, 0.3976, 0.3053, 0.94, 0.7618, 0.5809, 0.4008, 0.3084, 0.2381, 0.1945, 0.1643, 0.9415, 0.7645, 0.5856, 0.4066, 0.3144, 0.2437, 0.1999, 0.1694, 1.0546, 0.8459, 0.6403, 0.4399, 0.33, 1.054, 0.8466, 0.6431, 0.4432, 0.3336, 0.2566, 0.2113, 0.1798, 1.0559, 0.8495, 0.648, 0.4502, 0.34, 0.2625, 0.2169, 0.1855, 1.1837, 0.9437, 0.7163, 0.491, 0.3654, 1.184, 0.946, 0.7198, 0.4948, 0.3694, 0.2834, 0.23, 0.1966, 1.185, 0.9486, 0.7256, 0.5024, 0.3766, 0.2901, 0.2366, 0.2019, 1.442, 1.151, 0.8612, 0.5831, 0.4386, 1.443, 1.153, 0.8651, 0.5875, 0.4433, 0.3306, 0.2597, 1.445, 1.156, 0.8714, 0.5961, 0.4516, 0.3384, 0.2673, 1.651, 1.3048, 0.9738, 0.6495, 0.4894, 1.653, 1.3054, 0.9781, 0.6548, 0.4945, 0.377, 0.3, 1.655, 1.3092, 0.9853, 0.6642, 0.5035, 0.3862, 0.3081, 3.137, 2.415, 1.744, 1.127, 0.804, 3.138, 2.418, 1.751, 1.135, 0.811, 0.605, 0.477, 3.14, 2.422, 1.764, 1.151, 0.827, 0.619, 0.49, 4.414, 3.374, 2.373, 1.503, 1.068, 4.415, 3.376, 2.382, 1.514, 1.078, 0.774, 4.417, 3.348, 2.4, 1.536, 1.099, 0.792, 5.789, 4.352, 2.997, 1.849, 1.295, 5.79, 4.355, 3.009, 1.863, 1.308, 0.963, 5.792, 4.364, 3.031, 1.889, 1.333, 0.985 +40 restore 30 : erase v_ : dim v_(500) : for i = 1 to cell_no : READ v_(i) : next i +50 s = viscos +60 dif = 1 - v_(cell_no)/s : put(dif^2 + get(1), 1) : put(1 + get(2), 2) +70 dmax = 0.15e3 : if abs(dif) > dmax then dif = 0 : put(1 + get(9), 9) +80 a = 1.00e0 : dif = dif * a +90 plot_xy tc, v_(cell_no), line_width = 0, color = Magenta +100 if cell_no >= cel2 then plot_xy tc, s, symbol = None +110 if cell_no = cel3 then print 's.d. in viscosity of MgSO4 ', str_f$(((get(1) / (get(2) - 1))^0.5 * 1e2), 0, 3), '% for', trim(str$(get(2))), 'samples, ' + str_f$(x, 0, 2) + ' M, 25 - 126 oC, 1 - 290 atm, dif < ', str_f$(dmax, 0, 2) + '. ' + str_f$(get(9), 0, 0) + ' outliers.' +END + diff --git a/mytest/visc_NaKCl b/mytest/visc_NaKCl new file mode 100644 index 000000000..713a7fc7e --- /dev/null +++ b/mytest/visc_NaKCl @@ -0,0 +1,51 @@ +DATABASE ../database/pitzer.dat +SELECTED_OUTPUT 101 + -file NaKCl_visc_101.sel +USER_PUNCH 101 + -headings Mu SC + -start +10 PUNCH STR_F$(MU, 20, 12) +20 PUNCH STR_F$(SC, 20, 10) + -end +# Lang, Jun, 1996, JCED 41, 516 +#PRINT; -reset false + +SOLUTION 1 +INCREMENTAL_REACTIONS true +REACTION 1 +Na0.4Cl0.4 1 +10*1e-3 9*1e-2 9*0.1 11*1.3 +USER_GRAPH 1 +-axis_scale x_axis 0 6.1 +-axis_scale y_axis 0.8 1.8 +-axis_titles "Cl / (mol/kgw)" "viscosity / (mPa s)" +-plot_tsv_file NaKCl.dat +-connect_simulations false +10 graph_x tot("Cl") +# 20 graph_y rho +30 graph_y viscos +END + +USE solution 1 +REACTION 1 +Na0.2987K0.1Cl0.4 1 +10*1e-3 9*1e-2 9*0.1 11*1.3 +END + +USE solution 1 +REACTION 1 +Na0.2002K0.2Cl0.4 1 +10*1e-3 9*1e-2 9*0.1 11*1.1 +END + +USE solution 1 +REACTION 1 +Na0.1K0.30075Cl0.4 1 +10*1e-3 9*1e-2 9*0.1 11*1.1 +END + +USE solution 1 +REACTION 1 +Na0.0K0.4Cl0.4 1 +10*1e-3 9*1e-2 9*0.1 11*1.1 +END diff --git a/mytest/visc_NaKCl.out b/mytest/visc_NaKCl.out new file mode 100644 index 000000000..aafabd021 --- /dev/null +++ b/mytest/visc_NaKCl.out @@ -0,0 +1,14841 @@ + Input file: visc_NaKCl + Output file: visc_NaKCl.out +Database file: ../database/pitzer.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + PITZER + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + DATABASE ../database/pitzer.dat + SELECTED_OUTPUT 101 + file NaKCl_visc_101.sel + USER_PUNCH 101 + headings Mu SC + start + 10 PUNCH STR_F$(MU, 20, 12) + 20 PUNCH STR_F$(SC, 20, 10) + end + SOLUTION 1 + INCREMENTAL_REACTIONS true + REACTION 1 + Na0.4Cl0.4 1 + 10*1e-3 9*1e-2 9*0.1 11*1.3 + USER_GRAPH 1 + -axis_scale x_axis 0 6.1 + -axis_scale y_axis 0.8 1.8 + -axis_titles "Cl / (mol/kgw)" "viscosity / (mPa s)" + -plot_tsv_file NaKCl.dat + -connect_simulations false + 10 graph_x tot("Cl") + 30 graph_y viscos + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Pure water + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 + Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89002 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.006e-07 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 + Iterations = 3 + Gamma iterations = 2 + Osmotic coefficient = 0.99988 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 + H+ 1.000e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.000e-04 4.000e-04 + Na 4.000e-04 4.000e-04 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 49 + Density (g/cm³) = 0.99706 + Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89016 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.001e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 + Gamma iterations = 2 + Osmotic coefficient = 0.99249 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.035e-07 1.012e-07 -6.985 -6.995 -0.010 -4.12 + H+ 1.023e-07 1.000e-07 -6.990 -7.000 -0.010 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 4.000e-04 + Cl- 4.000e-04 3.909e-04 -3.398 -3.408 -0.010 18.06 +Na 4.000e-04 + Na+ 4.000e-04 3.910e-04 -3.398 -3.408 -0.010 -1.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -8.40 -6.82 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 2. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.000e-04 8.000e-04 + Na 8.000e-04 8.000e-04 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 98 + Density (g/cm³) = 0.99708 + Volume (L) = 1.00298 + Viscosity (mPa s) = 0.89023 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 8.001e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 2 + Osmotic coefficient = 0.98956 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.045e-07 1.012e-07 -6.981 -6.995 -0.014 -4.11 + H+ 1.033e-07 1.000e-07 -6.986 -7.000 -0.014 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 8.000e-04 + Cl- 8.000e-04 7.747e-04 -3.097 -3.111 -0.014 18.07 +Na 8.000e-04 + Na+ 8.000e-04 7.750e-04 -3.097 -3.111 -0.014 -1.48 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.80 -6.22 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 3. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.200e-03 1.200e-03 + Na 1.200e-03 1.200e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 147 + Density (g/cm³) = 0.99709 + Volume (L) = 1.00299 + Viscosity (mPa s) = 0.89029 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.200e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.98738 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.052e-07 1.011e-07 -6.978 -6.995 -0.017 -4.10 + H+ 1.040e-07 1.001e-07 -6.983 -7.000 -0.017 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 1.200e-03 + Cl- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 18.08 +Na 1.200e-03 + Na+ 1.200e-03 1.155e-03 -2.921 -2.938 -0.017 -1.47 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.46 -5.88 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 4. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.600e-03 1.600e-03 + Na 1.600e-03 1.600e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 195 + Density (g/cm³) = 0.99711 + Volume (L) = 1.00299 + Viscosity (mPa s) = 0.89035 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.600e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.98559 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.058e-07 1.011e-07 -6.976 -6.995 -0.020 -4.10 + H+ 1.046e-07 1.001e-07 -6.981 -7.000 -0.019 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 1.600e-03 + Cl- 1.600e-03 1.530e-03 -2.796 -2.815 -0.019 18.08 +Na 1.600e-03 + Na+ 1.600e-03 1.531e-03 -2.796 -2.815 -0.019 -1.47 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.21 -5.63 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 5. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.000e-03 2.000e-03 + Na 2.000e-03 2.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 243 + Density (g/cm³) = 0.99713 + Volume (L) = 1.00300 + Viscosity (mPa s) = 0.89040 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.000e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.98404 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.063e-07 1.011e-07 -6.974 -6.995 -0.022 -4.09 + H+ 1.051e-07 1.001e-07 -6.979 -7.000 -0.021 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 2.000e-03 + Cl- 2.000e-03 1.903e-03 -2.699 -2.721 -0.022 18.09 +Na 2.000e-03 + Na+ 2.000e-03 1.904e-03 -2.699 -2.720 -0.021 -1.46 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.02 -5.44 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 6. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.400e-03 2.400e-03 + Na 2.400e-03 2.400e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.999 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 291 + Density (g/cm³) = 0.99714 + Volume (L) = 1.00301 + Viscosity (mPa s) = 0.89045 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.400e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.98267 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.067e-07 1.011e-07 -6.972 -6.995 -0.024 -4.09 + H+ 1.055e-07 1.001e-07 -6.977 -6.999 -0.023 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 2.400e-03 + Cl- 2.400e-03 2.273e-03 -2.620 -2.643 -0.024 18.09 +Na 2.400e-03 + Na+ 2.400e-03 2.275e-03 -2.620 -2.643 -0.023 -1.45 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -6.87 -5.29 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 7. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.800e-03 2.800e-03 + Na 2.800e-03 2.800e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.999 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 339 + Density (g/cm³) = 0.99716 + Volume (L) = 1.00301 + Viscosity (mPa s) = 0.89050 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.800e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.98143 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.072e-07 1.011e-07 -6.970 -6.995 -0.025 -4.09 + H+ 1.060e-07 1.001e-07 -6.975 -6.999 -0.025 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 2.800e-03 + Cl- 2.800e-03 2.642e-03 -2.553 -2.578 -0.025 18.09 +Na 2.800e-03 + Na+ 2.800e-03 2.644e-03 -2.553 -2.578 -0.025 -1.45 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -6.74 -5.16 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 8. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.200e-03 3.200e-03 + Na 3.200e-03 3.200e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.999 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 386 + Density (g/cm³) = 0.99718 + Volume (L) = 1.00302 + Viscosity (mPa s) = 0.89055 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.200e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.98030 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.076e-07 1.011e-07 -6.968 -6.995 -0.027 -4.08 + H+ 1.063e-07 1.002e-07 -6.973 -6.999 -0.026 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 3.200e-03 + Cl- 3.200e-03 3.008e-03 -2.495 -2.522 -0.027 18.10 +Na 3.200e-03 + Na+ 3.200e-03 3.011e-03 -2.495 -2.521 -0.026 -1.44 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -6.62 -5.04 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 9. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.600e-03 3.600e-03 + Na 3.600e-03 3.600e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.999 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 434 + Density (g/cm³) = 0.99719 + Volume (L) = 1.00303 + Viscosity (mPa s) = 0.89059 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.600e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.97925 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.079e-07 1.010e-07 -6.967 -6.996 -0.029 -4.08 + H+ 1.067e-07 1.002e-07 -6.972 -6.999 -0.027 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 3.600e-03 + Cl- 3.600e-03 3.372e-03 -2.444 -2.472 -0.028 18.10 +Na 3.600e-03 + Na+ 3.600e-03 3.376e-03 -2.444 -2.472 -0.028 -1.44 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -6.53 -4.94 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 10. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.000e-03 4.000e-03 + Na 4.000e-03 4.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.999 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 481 + Density (g/cm³) = 0.99721 + Volume (L) = 1.00303 + Viscosity (mPa s) = 0.89064 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.000e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.97827 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.083e-07 1.010e-07 -6.966 -6.996 -0.030 -4.07 + H+ 1.070e-07 1.002e-07 -6.970 -6.999 -0.029 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 4.000e-03 + Cl- 4.000e-03 3.734e-03 -2.398 -2.428 -0.030 18.10 +Na 4.000e-03 + Na+ 4.000e-03 3.739e-03 -2.398 -2.427 -0.029 -1.43 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -6.44 -4.86 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 11. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.000e-03 8.000e-03 + Na 8.000e-03 8.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.999 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 948 + Density (g/cm³) = 0.99738 + Volume (L) = 1.00310 + Viscosity (mPa s) = 0.89105 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 8.000e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 2 + Osmotic coefficient = 0.97084 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.109e-07 1.008e-07 -6.955 -6.996 -0.041 -4.05 + H+ 1.097e-07 1.003e-07 -6.960 -6.999 -0.039 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 +Cl 8.000e-03 + Cl- 8.000e-03 7.280e-03 -2.097 -2.138 -0.041 18.13 +Na 8.000e-03 + Na+ 8.000e-03 7.298e-03 -2.097 -2.137 -0.040 -1.39 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.86 -4.27 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 12. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.200e-02 1.200e-02 + Na 1.200e-02 1.200e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.998 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1405 + Density (g/cm³) = 0.99754 + Volume (L) = 1.00317 + Viscosity (mPa s) = 0.89142 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.200e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.96567 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.129e-07 1.007e-07 -6.947 -6.997 -0.050 -4.02 + H+ 1.117e-07 1.005e-07 -6.952 -6.998 -0.046 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 +Cl 1.200e-02 + Cl- 1.200e-02 1.072e-02 -1.921 -1.970 -0.049 18.15 +Na 1.200e-02 + Na+ 1.200e-02 1.076e-02 -1.921 -1.968 -0.047 -1.37 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.52 -3.94 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 13. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.600e-02 1.600e-02 + Na 1.600e-02 1.600e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.997 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1856 + Density (g/cm³) = 0.99771 + Volume (L) = 1.00323 + Viscosity (mPa s) = 0.89179 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 1.600e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.218e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.96166 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.145e-07 1.005e-07 -6.941 -6.998 -0.056 -4.00 + H+ 1.133e-07 1.006e-07 -6.946 -6.997 -0.051 0.00 + H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.07 +Cl 1.600e-02 + Cl- 1.600e-02 1.408e-02 -1.796 -1.851 -0.056 18.16 +Na 1.600e-02 + Na+ 1.600e-02 1.415e-02 -1.796 -1.849 -0.053 -1.34 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.28 -3.70 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 14. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.000e-02 2.000e-02 + Na 2.000e-02 2.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.997 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 2302 + Density (g/cm³) = 0.99787 + Volume (L) = 1.00330 + Viscosity (mPa s) = 0.89214 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.000e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.218e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.95835 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.158e-07 1.004e-07 -6.936 -6.998 -0.062 -3.98 + H+ 1.146e-07 1.008e-07 -6.941 -6.997 -0.056 0.00 + H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.07 +Cl 2.000e-02 + Cl- 2.000e-02 1.737e-02 -1.699 -1.760 -0.061 18.18 +Na 2.000e-02 + Na+ 2.000e-02 1.748e-02 -1.699 -1.758 -0.059 -1.32 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.10 -3.52 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 15. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.400e-02 2.400e-02 + Na 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.996 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 2742 + Density (g/cm³) = 0.99804 + Volume (L) = 1.00337 + Viscosity (mPa s) = 0.89248 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.219e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.95555 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.170e-07 1.002e-07 -6.932 -6.999 -0.067 -3.97 + H+ 1.158e-07 1.009e-07 -6.936 -6.996 -0.060 0.00 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.07 +Cl 2.400e-02 + Cl- 2.400e-02 2.062e-02 -1.620 -1.686 -0.066 18.19 +Na 2.400e-02 + Na+ 2.400e-02 2.076e-02 -1.620 -1.683 -0.063 -1.30 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -4.95 -3.37 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 16. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.800e-02 2.800e-02 + Na 2.800e-02 2.800e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.996 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 3179 + Density (g/cm³) = 0.99820 + Volume (L) = 1.00344 + Viscosity (mPa s) = 0.89282 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.800e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.220e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.95311 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.181e-07 1.001e-07 -6.928 -7.000 -0.072 -3.95 + H+ 1.168e-07 1.010e-07 -6.932 -6.996 -0.063 0.00 + H2O 5.551e+01 9.990e-01 1.744 -0.000 0.000 18.07 +Cl 2.800e-02 + Cl- 2.800e-02 2.381e-02 -1.553 -1.623 -0.070 18.20 +Na 2.800e-02 + Na+ 2.800e-02 2.401e-02 -1.553 -1.620 -0.067 -1.29 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -4.82 -3.24 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 17. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.200e-02 3.200e-02 + Na 3.200e-02 3.200e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.995 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 3612 + Density (g/cm³) = 0.99837 + Volume (L) = 1.00351 + Viscosity (mPa s) = 0.89315 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 3.200e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.221e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.95096 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.190e-07 9.993e-08 -6.924 -7.000 -0.076 -3.93 + H+ 1.178e-07 1.012e-07 -6.929 -6.995 -0.066 0.00 + H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000 18.07 +Cl 3.200e-02 + Cl- 3.200e-02 2.697e-02 -1.495 -1.569 -0.074 18.21 +Na 3.200e-02 + Na+ 3.200e-02 2.722e-02 -1.495 -1.565 -0.070 -1.27 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -4.72 -3.13 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 18. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.600e-02 3.600e-02 + Na 3.600e-02 3.600e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.994 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 4042 + Density (g/cm³) = 0.99853 + Volume (L) = 1.00358 + Viscosity (mPa s) = 0.89348 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 3.600e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.222e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.94904 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.199e-07 9.979e-08 -6.921 -7.001 -0.080 -3.92 + H+ 1.187e-07 1.013e-07 -6.926 -6.994 -0.069 0.00 + H2O 5.551e+01 9.988e-01 1.744 -0.001 0.000 18.07 +Cl 3.600e-02 + Cl- 3.600e-02 3.009e-02 -1.444 -1.522 -0.078 18.22 +Na 3.600e-02 + Na+ 3.600e-02 3.040e-02 -1.444 -1.517 -0.073 -1.26 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -4.62 -3.04 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 19. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.000e-02 4.000e-02 + Na 4.000e-02 4.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.994 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 4468 + Density (g/cm³) = 0.99870 + Volume (L) = 1.00365 + Viscosity (mPa s) = 0.89381 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 4.000e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.223e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.94730 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.207e-07 9.964e-08 -6.918 -7.002 -0.083 -3.91 + H+ 1.195e-07 1.014e-07 -6.923 -6.994 -0.071 0.00 + H2O 5.551e+01 9.986e-01 1.744 -0.001 0.000 18.07 +Cl 4.000e-02 + Cl- 4.000e-02 3.317e-02 -1.398 -1.479 -0.081 18.23 +Na 4.000e-02 + Na+ 4.000e-02 3.355e-02 -1.398 -1.474 -0.076 -1.24 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -4.54 -2.95 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 20. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.000e-02 8.000e-02 + Na 8.000e-02 8.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 8604 + Density (g/cm³) = 1.00033 + Volume (L) = 1.00434 + Viscosity (mPa s) = 0.89698 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 8.000e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.223e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 + Gamma iterations = 3 + Osmotic coefficient = 0.93595 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.265e-07 9.828e-08 -6.898 -7.008 -0.110 -3.78 + H+ 1.253e-07 1.027e-07 -6.902 -6.988 -0.086 0.00 + H2O 5.551e+01 9.973e-01 1.744 -0.001 0.000 18.07 +Cl 8.000e-02 + Cl- 8.000e-02 6.269e-02 -1.097 -1.203 -0.106 18.31 +Na 8.000e-02 + Na+ 8.000e-02 6.402e-02 -1.097 -1.194 -0.097 -1.13 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -3.98 -2.40 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 21. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.200e-01 1.200e-01 + Na 1.200e-01 1.200e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.983 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 12569 + Density (g/cm³) = 1.00196 + Volume (L) = 1.00504 + Viscosity (mPa s) = 0.90009 + Activity of water = 0.996 + Ionic strength (mol/kgw) = 1.200e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.223e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.92989 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.302e-07 9.700e-08 -6.885 -7.013 -0.128 -3.68 + H+ 1.290e-07 1.039e-07 -6.889 -6.983 -0.094 0.00 + H2O 5.551e+01 9.960e-01 1.744 -0.002 0.000 18.07 +Cl 1.200e-01 + Cl- 1.200e-01 9.056e-02 -0.921 -1.043 -0.122 18.37 +Na 1.200e-01 + Na+ 1.200e-01 9.329e-02 -0.921 -1.030 -0.109 -1.05 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -3.65 -2.07 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 22. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.600e-01 1.600e-01 + Na 1.600e-01 1.600e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.978 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 16412 + Density (g/cm³) = 1.00358 + Volume (L) = 1.00575 + Viscosity (mPa s) = 0.90317 + Activity of water = 0.995 + Ionic strength (mol/kgw) = 1.600e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.223e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.92620 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.328e-07 9.577e-08 -6.877 -7.019 -0.142 -3.59 + H+ 1.316e-07 1.051e-07 -6.881 -6.978 -0.098 0.00 + H2O 5.551e+01 9.947e-01 1.744 -0.002 0.000 18.07 +Cl 1.600e-01 + Cl- 1.600e-01 1.174e-01 -0.796 -0.930 -0.135 18.42 +Na 1.600e-01 + Na+ 1.600e-01 1.219e-01 -0.796 -0.914 -0.118 -0.99 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.43 -1.84 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 23. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.000e-01 2.000e-01 + Na 2.000e-01 2.000e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.974 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 20158 + Density (g/cm³) = 1.00518 + Volume (L) = 1.00647 + Viscosity (mPa s) = 0.90625 + Activity of water = 0.993 + Ionic strength (mol/kgw) = 2.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.223e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.92384 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.348e-07 9.460e-08 -6.870 -7.024 -0.154 -3.50 + H+ 1.336e-07 1.063e-07 -6.874 -6.974 -0.099 0.00 + H2O 5.551e+01 9.934e-01 1.744 -0.003 0.000 18.07 +Cl 2.000e-01 + Cl- 2.000e-01 1.434e-01 -0.699 -0.844 -0.145 18.46 +Na 2.000e-01 + Na+ 2.000e-01 1.500e-01 -0.699 -0.824 -0.125 -0.93 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.25 -1.67 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 24. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.400e-01 2.400e-01 + Na 2.400e-01 2.400e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.969 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 23823 + Density (g/cm³) = 1.00678 + Volume (L) = 1.00719 + Viscosity (mPa s) = 0.90934 + Activity of water = 0.992 + Ionic strength (mol/kgw) = 2.400e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.223e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.92234 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.363e-07 9.346e-08 -6.866 -7.029 -0.164 -3.41 + H+ 1.350e-07 1.074e-07 -6.870 -6.969 -0.099 0.00 + H2O 5.551e+01 9.921e-01 1.744 -0.003 0.000 18.07 +Cl 2.400e-01 + Cl- 2.400e-01 1.688e-01 -0.620 -0.773 -0.153 18.50 +Na 2.400e-01 + Na+ 2.400e-01 1.779e-01 -0.620 -0.750 -0.130 -0.88 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.10 -1.52 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 25. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.800e-01 2.800e-01 + Na 2.800e-01 2.800e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.964 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 27416 + Density (g/cm³) = 1.00838 + Volume (L) = 1.00792 + Viscosity (mPa s) = 0.91245 + Activity of water = 0.991 + Ionic strength (mol/kgw) = 2.800e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.223e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.92143 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.374e-07 9.235e-08 -6.862 -7.035 -0.173 -3.33 + H+ 1.362e-07 1.086e-07 -6.866 -6.964 -0.098 0.00 + H2O 5.551e+01 9.907e-01 1.744 -0.004 0.000 18.07 +Cl 2.800e-01 + Cl- 2.800e-01 1.937e-01 -0.553 -0.713 -0.160 18.53 +Na 2.800e-01 + Na+ 2.800e-01 2.056e-01 -0.553 -0.687 -0.134 -0.83 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -2.98 -1.40 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 26. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.200e-01 3.200e-01 + Na 3.200e-01 3.200e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.960 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 30945 + Density (g/cm³) = 1.00996 + Volume (L) = 1.00865 + Viscosity (mPa s) = 0.91557 + Activity of water = 0.989 + Ionic strength (mol/kgw) = 3.200e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.223e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 0.92094 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.383e-07 9.127e-08 -6.859 -7.040 -0.181 -3.26 + H+ 1.371e-07 1.097e-07 -6.863 -6.960 -0.097 0.00 + H2O 5.551e+01 9.894e-01 1.744 -0.005 0.000 18.07 +Cl 3.200e-01 + Cl- 3.200e-01 2.182e-01 -0.495 -0.661 -0.166 18.56 +Na 3.200e-01 + Na+ 3.200e-01 2.332e-01 -0.495 -0.632 -0.137 -0.79 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -2.87 -1.29 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 27. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.600e-01 3.600e-01 + Na 3.600e-01 3.600e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.955 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 34416 + Density (g/cm³) = 1.01154 + Volume (L) = 1.00939 + Viscosity (mPa s) = 0.91872 + Activity of water = 0.988 + Ionic strength (mol/kgw) = 3.600e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.223e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 0.92078 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.390e-07 9.022e-08 -6.857 -7.045 -0.188 -3.18 + H+ 1.378e-07 1.109e-07 -6.861 -6.955 -0.094 0.00 + H2O 5.551e+01 9.881e-01 1.744 -0.005 0.000 18.07 +Cl 3.600e-01 + Cl- 3.600e-01 2.423e-01 -0.444 -0.616 -0.172 18.60 +Na 3.600e-01 + Na+ 3.600e-01 2.608e-01 -0.444 -0.584 -0.140 -0.75 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.78 -1.20 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 28. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.000e-01 4.000e-01 + Na 4.000e-01 4.000e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.951 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 37833 + Density (g/cm³) = 1.01312 + Volume (L) = 1.01013 + Viscosity (mPa s) = 0.92190 + Activity of water = 0.987 + Ionic strength (mol/kgw) = 4.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.223e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 0.92088 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.395e-07 8.919e-08 -6.855 -7.050 -0.194 -3.11 + H+ 1.383e-07 1.120e-07 -6.859 -6.951 -0.092 0.00 + H2O 5.551e+01 9.868e-01 1.744 -0.006 0.000 18.07 +Cl 4.000e-01 + Cl- 4.000e-01 2.662e-01 -0.398 -0.575 -0.177 18.62 +Na 4.000e-01 + Na+ 4.000e-01 2.883e-01 -0.398 -0.540 -0.142 -0.72 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.70 -1.11 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 29. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.300e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 9.200e-01 9.200e-01 + Na 9.200e-01 9.200e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.896 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 78356 + Density (g/cm³) = 1.03307 + Volume (L) = 1.02004 + Viscosity (mPa s) = 0.96593 + Activity of water = 0.970 + Ionic strength (mol/kgw) = 9.200e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.229e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 + Gamma iterations = 3 + Osmotic coefficient = 0.93342 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.385e-07 7.730e-08 -6.858 -7.112 -0.253 -2.23 + H+ 1.373e-07 1.269e-07 -6.862 -6.896 -0.034 0.00 + H2O 5.551e+01 9.695e-01 1.744 -0.013 0.000 18.07 +Cl 9.200e-01 + Cl- 9.200e-01 5.605e-01 -0.036 -0.251 -0.215 18.91 +Na 9.200e-01 + Na+ 9.200e-01 6.555e-01 -0.036 -0.183 -0.147 -0.35 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.01 1.50 H2O + Halite -2.02 -0.43 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 30. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.300e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.440e+00 1.440e+00 + Na 1.440e+00 1.440e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.844 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 113066 + Density (g/cm³) = 1.05221 + Volume (L) = 1.03036 + Viscosity (mPa s) = 1.01579 + Activity of water = 0.952 + Ionic strength (mol/kgw) = 1.440e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.232e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.95521 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.316e-07 6.730e-08 -6.881 -7.172 -0.291 -1.44 + H+ 1.303e-07 1.431e-07 -6.885 -6.844 0.041 0.00 + H2O 5.551e+01 9.516e-01 1.744 -0.022 0.000 18.07 +Cl 1.440e+00 + Cl- 1.440e+00 8.432e-01 0.158 -0.074 -0.232 19.11 +Na 1.440e+00 + Na+ 1.440e+00 1.060e+00 0.158 0.025 -0.133 -0.09 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.02 1.50 H2O + Halite -1.63 -0.05 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 31. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.300e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.960e+00 1.960e+00 + Na 1.960e+00 1.960e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.793 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 142843 + Density (g/cm³) = 1.07065 + Volume (L) = 1.04100 + Viscosity (mPa s) = 1.07191 + Activity of water = 0.933 + Ionic strength (mol/kgw) = 1.960e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.212e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.98186 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.226e-07 5.864e-08 -6.912 -7.232 -0.320 -0.68 + H+ 1.214e-07 1.611e-07 -6.916 -6.793 0.123 0.00 + H2O 5.551e+01 9.330e-01 1.744 -0.030 0.000 18.07 +Cl 1.960e+00 + Cl- 1.960e+00 1.126e+00 0.292 0.051 -0.241 19.28 +Na 1.960e+00 + Na+ 1.960e+00 1.520e+00 0.292 0.182 -0.110 0.12 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.03 1.50 H2O + Halite -1.35 0.23 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 32. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.300e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.480e+00 2.480e+00 + Na 2.480e+00 2.480e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.742 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 168166 + Density (g/cm³) = 1.08844 + Volume (L) = 1.05191 + Viscosity (mPa s) = 1.13449 + Activity of water = 0.914 + Ionic strength (mol/kgw) = 2.480e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.143e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 1.01206 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.129e-07 5.105e-08 -6.947 -7.292 -0.345 0.05 + H+ 1.117e-07 1.811e-07 -6.952 -6.742 0.210 0.00 + H2O 5.551e+01 9.135e-01 1.744 -0.039 0.000 18.07 +Cl 2.480e+00 + Cl- 2.480e+00 1.413e+00 0.394 0.150 -0.244 19.42 +Na 2.480e+00 + Na+ 2.480e+00 2.055e+00 0.394 0.313 -0.082 0.31 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.54 -0.04 1.50 H2O + Halite -1.12 0.46 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 33. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.300e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.000e+00 3.000e+00 + Na 3.000e+00 3.000e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.691 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 189439 + Density (g/cm³) = 1.10562 + Volume (L) = 1.06305 + Viscosity (mPa s) = 1.20368 + Activity of water = 0.893 + Ionic strength (mol/kgw) = 3.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -9.812e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 1.04509 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.033e-07 4.439e-08 -6.986 -7.353 -0.367 0.77 + H+ 1.021e-07 2.037e-07 -6.991 -6.691 0.300 0.00 + H2O 5.551e+01 8.932e-01 1.744 -0.049 0.000 18.07 +Cl 3.000e+00 + Cl- 3.000e+00 1.710e+00 0.477 0.233 -0.244 19.55 +Na 3.000e+00 + Na+ 3.000e+00 2.685e+00 0.477 0.429 -0.048 0.48 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.55 -0.05 1.50 H2O + Halite -0.92 0.66 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 34. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.300e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.520e+00 3.520e+00 + Na 3.520e+00 3.520e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.640 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 207048 + Density (g/cm³) = 1.12221 + Volume (L) = 1.07441 + Viscosity (mPa s) = 1.27957 + Activity of water = 0.872 + Ionic strength (mol/kgw) = 3.520e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -6.717e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 1.08052 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 9.390e-08 3.854e-08 -7.027 -7.414 -0.387 1.47 + H+ 9.268e-08 2.290e-07 -7.033 -6.640 0.393 0.00 + H2O 5.551e+01 8.719e-01 1.744 -0.060 0.000 18.07 +Cl 3.520e+00 + Cl- 3.520e+00 2.016e+00 0.547 0.305 -0.242 19.66 +Na 3.520e+00 + Na+ 3.520e+00 3.431e+00 0.547 0.535 -0.011 0.64 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.56 -0.06 1.50 H2O + Halite -0.74 0.84 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 35. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.300e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.040e+00 4.040e+00 + Na 4.040e+00 4.040e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.589 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 221372 + Density (g/cm³) = 1.13826 + Volume (L) = 1.08596 + Viscosity (mPa s) = 1.36226 + Activity of water = 0.850 + Ionic strength (mol/kgw) = 4.040e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.442e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 1.11801 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 8.500e-08 3.339e-08 -7.071 -7.476 -0.406 2.16 + H+ 8.379e-08 2.576e-07 -7.077 -6.589 0.488 0.00 + H2O 5.551e+01 8.498e-01 1.744 -0.071 0.000 18.07 +Cl 4.040e+00 + Cl- 4.040e+00 2.336e+00 0.606 0.368 -0.238 19.77 +Na 4.040e+00 + Na+ 4.040e+00 4.321e+00 0.606 0.636 0.029 0.78 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.57 -0.07 1.50 H2O + Halite -0.58 1.00 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 36. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.300e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.560e+00 4.560e+00 + Na 4.560e+00 4.560e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.538 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 232781 + Density (g/cm³) = 1.15378 + Volume (L) = 1.09770 + Viscosity (mPa s) = 1.45181 + Activity of water = 0.827 + Ionic strength (mol/kgw) = 4.560e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = 6.864e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 1.15732 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.668e-08 2.887e-08 -7.115 -7.539 -0.424 2.85 + H+ 7.547e-08 2.898e-07 -7.122 -6.538 0.584 0.00 + H2O 5.551e+01 8.268e-01 1.744 -0.083 0.000 18.07 +Cl 4.560e+00 + Cl- 4.560e+00 2.670e+00 0.659 0.426 -0.233 19.86 +Na 4.560e+00 + Na+ 4.560e+00 5.387e+00 0.659 0.731 0.072 0.91 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.59 -0.08 1.50 H2O + Halite -0.42 1.16 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 37. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.300e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.080e+00 5.080e+00 + Na 5.080e+00 5.080e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.487 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 241627 + Density (g/cm³) = 1.16879 + Volume (L) = 1.10960 + Viscosity (mPa s) = 1.54828 + Activity of water = 0.803 + Ionic strength (mol/kgw) = 5.080e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = 6.865e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 + Gamma iterations = 4 + Osmotic coefficient = 1.19827 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.898e-08 2.492e-08 -7.161 -7.603 -0.442 3.53 + H+ 6.776e-08 3.262e-07 -7.169 -6.487 0.683 0.00 + H2O 5.551e+01 8.031e-01 1.744 -0.095 0.000 18.07 +Cl 5.080e+00 + Cl- 5.080e+00 3.018e+00 0.706 0.480 -0.226 19.95 +Na 5.080e+00 + Na+ 5.080e+00 6.668e+00 0.706 0.824 0.118 1.04 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.60 -0.10 1.50 H2O + Halite -0.28 1.30 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 38. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.300e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.600e+00 5.600e+00 + Na 5.600e+00 5.600e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.435 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 248238 + Density (g/cm³) = 1.18331 + Volume (L) = 1.12166 + Viscosity (mPa s) = 1.65173 + Activity of water = 0.779 + Ionic strength (mol/kgw) = 5.600e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = 6.867e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 + Gamma iterations = 4 + Osmotic coefficient = 1.24071 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.190e-08 2.146e-08 -7.208 -7.668 -0.460 4.20 + H+ 6.068e-08 3.672e-07 -7.217 -6.435 0.782 0.00 + H2O 5.551e+01 7.785e-01 1.744 -0.109 0.000 18.07 +Cl 5.600e+00 + Cl- 5.600e+00 3.383e+00 0.748 0.529 -0.219 20.03 +Na 5.600e+00 + Na+ 5.600e+00 8.213e+00 0.748 0.915 0.166 1.16 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.61 -0.11 1.50 H2O + Halite -0.14 1.44 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 39. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.300e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + Na 0.40000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 6.120e+00 6.120e+00 + Na 6.120e+00 6.120e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.383 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 252916 + Density (g/cm³) = 1.19737 + Volume (L) = 1.13388 + Viscosity (mPa s) = 1.76220 + Activity of water = 0.753 + Ionic strength (mol/kgw) = 6.120e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = 6.870e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 + Gamma iterations = 4 + Osmotic coefficient = 1.28453 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 5.543e-08 1.844e-08 -7.256 -7.734 -0.478 4.87 + H+ 5.422e-08 4.135e-07 -7.266 -6.383 0.882 0.00 + H2O 5.551e+01 7.533e-01 1.744 -0.123 0.000 18.07 +Cl 6.120e+00 + Cl- 6.120e+00 3.765e+00 0.787 0.576 -0.211 20.11 +Na 6.120e+00 + Na+ 6.120e+00 1.008e+01 0.787 1.003 0.217 1.28 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.63 -0.12 1.50 H2O + Halite -0.00 1.58 1.58 NaCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + USE solution 1 + REACTION 1 + Na0.2987K0.1Cl0.4 1 + 10*1e-3 9*1e-2 9*0.1 11*1.3 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.000e-04 4.000e-04 + K 1.000e-04 1.000e-04 + Na 2.987e-04 2.987e-04 + +----------------------------Description of solution---------------------------- + + pH = 5.894 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 52 + Density (g/cm³) = 0.99706 + Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89015 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.000e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.299e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 10 + Gamma iterations = 2 + Osmotic coefficient = 0.99248 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.307e-06 1.278e-06 -5.884 -5.894 -0.010 0.00 + OH- 8.106e-09 7.922e-09 -8.091 -8.101 -0.010 -4.12 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 4.000e-04 + Cl- 4.000e-04 3.909e-04 -3.398 -3.408 -0.010 18.06 +K 1.000e-04 + K+ 1.000e-04 9.774e-05 -4.000 -4.010 -0.010 9.00 +Na 2.987e-04 + Na+ 2.987e-04 2.920e-04 -3.525 -3.535 -0.010 -1.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -8.52 -6.94 1.58 NaCl + Sylvite -8.32 -7.42 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 2. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.000e-04 8.000e-04 + K 2.000e-04 2.000e-04 + Na 5.974e-04 5.974e-04 + +----------------------------Description of solution---------------------------- + + pH = 5.598 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 103 + Density (g/cm³) = 0.99708 + Volume (L) = 1.00298 + Viscosity (mPa s) = 0.89021 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 8.000e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.599e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 2 + Osmotic coefficient = 0.98954 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.603e-06 2.522e-06 -5.585 -5.598 -0.014 0.00 + OH- 4.144e-09 4.013e-09 -8.383 -8.397 -0.014 -4.11 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 8.000e-04 + Cl- 8.000e-04 7.747e-04 -3.097 -3.111 -0.014 18.07 +K 2.000e-04 + K+ 2.000e-04 1.937e-04 -3.699 -3.713 -0.014 9.01 +Na 5.974e-04 + Na+ 5.974e-04 5.787e-04 -3.224 -3.238 -0.014 -1.48 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.93 -6.35 1.58 NaCl + Sylvite -7.73 -6.82 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 3. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.200e-03 1.200e-03 + K 3.000e-04 3.000e-04 + Na 8.961e-04 8.961e-04 + +----------------------------Description of solution---------------------------- + + pH = 5.425 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 155 + Density (g/cm³) = 0.99709 + Volume (L) = 1.00299 + Viscosity (mPa s) = 0.89026 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.200e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -3.899e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.98735 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.902e-06 3.755e-06 -5.409 -5.425 -0.017 0.00 + OH- 2.803e-09 2.695e-09 -8.552 -8.569 -0.017 -4.10 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 1.200e-03 + Cl- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 18.08 +K 3.000e-04 + K+ 3.000e-04 2.886e-04 -3.523 -3.540 -0.017 9.01 +Na 8.961e-04 + Na+ 8.961e-04 8.621e-04 -3.048 -3.064 -0.017 -1.47 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.58 -6.00 1.58 NaCl + Sylvite -7.38 -6.48 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 4. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.600e-03 1.600e-03 + K 4.000e-04 4.000e-04 + Na 1.195e-03 1.195e-03 + +----------------------------Description of solution---------------------------- + + pH = 5.303 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 206 + Density (g/cm³) = 0.99711 + Volume (L) = 1.00300 + Viscosity (mPa s) = 0.89031 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.600e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -5.199e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.98555 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.201e-06 4.978e-06 -5.284 -5.303 -0.019 0.00 + OH- 2.126e-09 2.033e-09 -8.672 -8.692 -0.019 -4.10 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 1.600e-03 + Cl- 1.600e-03 1.530e-03 -2.796 -2.815 -0.019 18.08 +K 4.000e-04 + K+ 4.000e-04 3.826e-04 -3.398 -3.417 -0.019 9.02 +Na 1.195e-03 + Na+ 1.195e-03 1.143e-03 -2.923 -2.942 -0.019 -1.47 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.34 -5.76 1.58 NaCl + Sylvite -7.13 -6.23 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 5. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.000e-03 2.000e-03 + K 5.000e-04 5.000e-04 + Na 1.493e-03 1.494e-03 + +----------------------------Description of solution---------------------------- + + pH = 5.208 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 257 + Density (g/cm³) = 0.99713 + Volume (L) = 1.00300 + Viscosity (mPa s) = 0.89035 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.000e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -6.499e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.98400 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.501e-06 6.192e-06 -5.187 -5.208 -0.021 0.00 + OH- 1.718e-09 1.634e-09 -8.765 -8.787 -0.022 -4.09 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 2.000e-03 + Cl- 2.000e-03 1.903e-03 -2.699 -2.721 -0.022 18.09 +K 5.000e-04 + K+ 5.000e-04 4.758e-04 -3.301 -3.323 -0.022 9.02 +Na 1.493e-03 + Na+ 1.493e-03 1.422e-03 -2.826 -2.847 -0.021 -1.46 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.15 -5.57 1.58 NaCl + Sylvite -6.94 -6.04 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 6. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.400e-03 2.400e-03 + K 6.000e-04 6.000e-04 + Na 1.792e-03 1.792e-03 + +----------------------------Description of solution---------------------------- + + pH = 5.131 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 307 + Density (g/cm³) = 0.99715 + Volume (L) = 1.00301 + Viscosity (mPa s) = 0.89039 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.400e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -7.799e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.98262 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.800e-06 7.399e-06 -5.108 -5.131 -0.023 0.00 + OH- 1.444e-09 1.368e-09 -8.840 -8.864 -0.024 -4.09 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 2.400e-03 + Cl- 2.400e-03 2.273e-03 -2.620 -2.643 -0.024 18.09 +K 6.000e-04 + K+ 6.000e-04 5.685e-04 -3.222 -3.245 -0.023 9.02 +Na 1.792e-03 + Na+ 1.792e-03 1.699e-03 -2.747 -2.770 -0.023 -1.45 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -6.99 -5.41 1.58 NaCl + Sylvite -6.79 -5.89 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 7. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.800e-03 2.800e-03 + K 7.000e-04 7.000e-04 + Na 2.091e-03 2.091e-03 + +----------------------------Description of solution---------------------------- + + pH = 5.066 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 358 + Density (g/cm³) = 0.99716 + Volume (L) = 1.00302 + Viscosity (mPa s) = 0.89043 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.800e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.099e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.98137 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.100e-06 8.599e-06 -5.041 -5.066 -0.025 0.00 + OH- 1.248e-09 1.177e-09 -8.904 -8.929 -0.025 -4.09 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 2.800e-03 + Cl- 2.800e-03 2.642e-03 -2.553 -2.578 -0.025 18.09 +K 7.000e-04 + K+ 7.000e-04 6.606e-04 -3.155 -3.180 -0.025 9.03 +Na 2.091e-03 + Na+ 2.091e-03 1.974e-03 -2.680 -2.705 -0.025 -1.45 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -6.86 -5.28 1.58 NaCl + Sylvite -6.66 -5.76 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 8. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.200e-03 3.200e-03 + K 8.000e-04 8.000e-04 + Na 2.390e-03 2.390e-03 + +----------------------------Description of solution---------------------------- + + pH = 5.009 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 408 + Density (g/cm³) = 0.99718 + Volume (L) = 1.00303 + Viscosity (mPa s) = 0.89047 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.200e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.040e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.98023 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.040e-05 9.793e-06 -4.983 -5.009 -0.026 0.00 + OH- 1.100e-09 1.033e-09 -8.959 -8.986 -0.027 -4.08 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 3.200e-03 + Cl- 3.200e-03 3.008e-03 -2.495 -2.522 -0.027 18.10 +K 8.000e-04 + K+ 8.000e-04 7.521e-04 -3.097 -3.124 -0.027 9.03 +Na 2.390e-03 + Na+ 2.390e-03 2.248e-03 -2.622 -2.648 -0.027 -1.44 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -6.75 -5.17 1.58 NaCl + Sylvite -6.55 -5.65 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 9. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.600e-03 3.600e-03 + K 9.000e-04 9.000e-04 + Na 2.688e-03 2.688e-03 + +----------------------------Description of solution---------------------------- + + pH = 4.959 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 458 + Density (g/cm³) = 0.99720 + Volume (L) = 1.00304 + Viscosity (mPa s) = 0.89051 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.600e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.170e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.97917 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.170e-05 1.098e-05 -4.932 -4.959 -0.028 0.00 + OH- 9.841e-10 9.216e-10 -9.007 -9.035 -0.028 -4.08 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 3.600e-03 + Cl- 3.600e-03 3.372e-03 -2.444 -2.472 -0.028 18.10 +K 9.000e-04 + K+ 9.000e-04 8.432e-04 -3.046 -3.074 -0.028 9.03 +Na 2.688e-03 + Na+ 2.688e-03 2.520e-03 -2.571 -2.599 -0.028 -1.44 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -6.65 -5.07 1.58 NaCl + Sylvite -6.45 -5.55 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 10. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.000e-03 4.000e-03 + K 1.000e-03 1.000e-03 + Na 2.987e-03 2.987e-03 + +----------------------------Description of solution---------------------------- + + pH = 4.915 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 508 + Density (g/cm³) = 0.99722 + Volume (L) = 1.00304 + Viscosity (mPa s) = 0.89054 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.000e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.300e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.97818 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.300e-05 1.216e-05 -4.886 -4.915 -0.029 0.00 + OH- 8.914e-10 8.320e-10 -9.050 -9.080 -0.030 -4.07 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 4.000e-03 + Cl- 4.000e-03 3.734e-03 -2.398 -2.428 -0.030 18.10 +K 1.000e-03 + K+ 1.000e-03 9.339e-04 -3.000 -3.030 -0.030 9.04 +Na 2.987e-03 + Na+ 2.987e-03 2.792e-03 -2.525 -2.554 -0.029 -1.43 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -6.56 -4.98 1.58 NaCl + Sylvite -6.36 -5.46 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 11. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.000e-03 8.000e-03 + K 2.000e-03 2.000e-03 + Na 5.974e-03 5.974e-03 + +----------------------------Description of solution---------------------------- + + pH = 4.624 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1001 + Density (g/cm³) = 0.99739 + Volume (L) = 1.00312 + Viscosity (mPa s) = 0.89087 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 8.000e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.600e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 2 + Osmotic coefficient = 0.97067 + Density of water = 0.99704 + Total H = 1.110125e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.600e-05 2.377e-05 -4.585 -4.624 -0.039 0.00 + OH- 4.680e-10 4.258e-10 -9.330 -9.371 -0.041 -4.05 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 +Cl 8.000e-03 + Cl- 8.000e-03 7.280e-03 -2.097 -2.138 -0.041 18.13 +K 2.000e-03 + K+ 2.000e-03 1.821e-03 -2.699 -2.740 -0.041 9.06 +Na 5.974e-03 + Na+ 5.974e-03 5.448e-03 -2.224 -2.264 -0.040 -1.39 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.98 -4.40 1.58 NaCl + Sylvite -5.78 -4.88 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 12. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.200e-02 1.200e-02 + K 3.000e-03 3.000e-03 + Na 8.961e-03 8.961e-03 + +----------------------------Description of solution---------------------------- + + pH = 4.455 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1485 + Density (g/cm³) = 0.99756 + Volume (L) = 1.00320 + Viscosity (mPa s) = 0.89116 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.200e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -3.900e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.96543 + Density of water = 0.99704 + Total H = 1.110125e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.900e-05 3.507e-05 -4.409 -4.455 -0.046 0.00 + OH- 3.231e-10 2.885e-10 -9.491 -9.540 -0.049 -4.02 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 +Cl 1.200e-02 + Cl- 1.200e-02 1.072e-02 -1.921 -1.970 -0.049 18.15 +K 3.000e-03 + K+ 3.000e-03 2.683e-03 -2.523 -2.571 -0.049 9.08 +Na 8.961e-03 + Na+ 8.961e-03 8.029e-03 -2.048 -2.095 -0.048 -1.37 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.65 -4.07 1.58 NaCl + Sylvite -5.44 -4.54 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 13. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.600e-02 1.600e-02 + K 4.000e-03 4.000e-03 + Na 1.195e-02 1.195e-02 + +----------------------------Description of solution---------------------------- + + pH = 4.336 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1963 + Density (g/cm³) = 0.99773 + Volume (L) = 1.00328 + Viscosity (mPa s) = 0.89144 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 1.600e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -5.200e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.96133 + Density of water = 0.99704 + Total H = 1.110125e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.200e-05 4.616e-05 -4.284 -4.336 -0.052 0.00 + OH- 2.492e-10 2.191e-10 -9.603 -9.659 -0.056 -4.00 + H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.07 +Cl 1.600e-02 + Cl- 1.600e-02 1.408e-02 -1.796 -1.851 -0.056 18.16 +K 4.000e-03 + K+ 4.000e-03 3.525e-03 -2.398 -2.453 -0.055 9.09 +Na 1.195e-02 + Na+ 1.195e-02 1.056e-02 -1.923 -1.976 -0.054 -1.34 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.41 -3.83 1.58 NaCl + Sylvite -5.21 -4.30 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 14. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.000e-02 2.000e-02 + K 5.000e-03 5.000e-03 + Na 1.493e-02 1.494e-02 + +----------------------------Description of solution---------------------------- + + pH = 4.243 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 2434 + Density (g/cm³) = 0.99790 + Volume (L) = 1.00336 + Viscosity (mPa s) = 0.89170 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.000e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -6.500e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.218e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.95795 + Density of water = 0.99704 + Total H = 1.110125e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.500e-05 5.709e-05 -4.187 -4.243 -0.056 0.00 + OH- 2.041e-10 1.772e-10 -9.690 -9.752 -0.061 -3.98 + H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.07 +Cl 2.000e-02 + Cl- 2.000e-02 1.737e-02 -1.699 -1.760 -0.061 18.18 +K 5.000e-03 + K+ 5.000e-03 4.351e-03 -2.301 -2.361 -0.060 9.10 +Na 1.493e-02 + Na+ 1.493e-02 1.304e-02 -1.826 -1.885 -0.059 -1.32 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.23 -3.64 1.58 NaCl + Sylvite -5.02 -4.12 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 15. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.400e-02 2.400e-02 + K 6.000e-03 6.000e-03 + Na 1.792e-02 1.792e-02 + +----------------------------Description of solution---------------------------- + + pH = 4.168 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 2901 + Density (g/cm³) = 0.99807 + Volume (L) = 1.00343 + Viscosity (mPa s) = 0.89196 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -7.800e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.218e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.95508 + Density of water = 0.99704 + Total H = 1.110125e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.800e-05 6.789e-05 -4.108 -4.168 -0.060 0.00 + OH- 1.736e-10 1.490e-10 -9.761 -9.827 -0.066 -3.97 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.07 +Cl 2.400e-02 + Cl- 2.400e-02 2.062e-02 -1.620 -1.686 -0.066 18.19 +K 6.000e-03 + K+ 6.000e-03 5.165e-03 -2.222 -2.287 -0.065 9.11 +Na 1.792e-02 + Na+ 1.792e-02 1.549e-02 -1.747 -1.810 -0.063 -1.30 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.08 -3.50 1.58 NaCl + Sylvite -4.87 -3.97 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 16. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.800e-02 2.800e-02 + K 7.000e-03 7.000e-03 + Na 2.091e-02 2.091e-02 + +----------------------------Description of solution---------------------------- + + pH = 4.105 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 3364 + Density (g/cm³) = 0.99824 + Volume (L) = 1.00351 + Viscosity (mPa s) = 0.89222 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.800e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.100e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.219e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.95257 + Density of water = 0.99704 + Total H = 1.110125e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.100e-05 7.858e-05 -4.041 -4.105 -0.064 0.00 + OH- 1.515e-10 1.287e-10 -9.820 -9.890 -0.071 -3.95 + H2O 5.551e+01 9.990e-01 1.744 -0.000 0.000 18.07 +Cl 2.800e-02 + Cl- 2.800e-02 2.381e-02 -1.553 -1.623 -0.070 18.20 +K 7.000e-03 + K+ 7.000e-03 5.968e-03 -2.155 -2.224 -0.069 9.12 +Na 2.091e-02 + Na+ 2.091e-02 1.791e-02 -1.680 -1.747 -0.067 -1.29 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -4.95 -3.37 1.58 NaCl + Sylvite -4.75 -3.85 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 17. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.200e-02 3.200e-02 + K 8.000e-03 8.000e-03 + Na 2.390e-02 2.390e-02 + +----------------------------Description of solution---------------------------- + + pH = 4.050 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 3823 + Density (g/cm³) = 0.99841 + Volume (L) = 1.00359 + Viscosity (mPa s) = 0.89247 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 3.200e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.040e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.219e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.95035 + Density of water = 0.99704 + Total H = 1.110125e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.040e-04 8.918e-05 -3.983 -4.050 -0.067 0.00 + OH- 1.347e-10 1.134e-10 -9.871 -9.945 -0.075 -3.93 + H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000 18.07 +Cl 3.200e-02 + Cl- 3.200e-02 2.697e-02 -1.495 -1.569 -0.074 18.21 +K 8.000e-03 + K+ 8.000e-03 6.761e-03 -2.097 -2.170 -0.073 9.13 +Na 2.390e-02 + Na+ 2.390e-02 2.030e-02 -1.622 -1.693 -0.071 -1.27 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -4.84 -3.26 1.58 NaCl + Sylvite -4.64 -3.74 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 18. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.600e-02 3.600e-02 + K 9.000e-03 9.000e-03 + Na 2.688e-02 2.688e-02 + +----------------------------Description of solution---------------------------- + + pH = 4.001 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 4279 + Density (g/cm³) = 0.99858 + Volume (L) = 1.00367 + Viscosity (mPa s) = 0.89271 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 3.600e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.170e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.220e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.94835 + Density of water = 0.99704 + Total H = 1.110126e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.170e-04 9.970e-05 -3.932 -4.001 -0.069 0.00 + OH- 1.215e-10 1.014e-10 -9.916 -9.994 -0.078 -3.92 + H2O 5.551e+01 9.988e-01 1.744 -0.001 0.000 18.07 +Cl 3.600e-02 + Cl- 3.600e-02 3.009e-02 -1.444 -1.522 -0.078 18.22 +K 9.000e-03 + K+ 9.000e-03 7.545e-03 -2.046 -2.122 -0.077 9.14 +Na 2.688e-02 + Na+ 2.688e-02 2.267e-02 -1.571 -1.645 -0.074 -1.26 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -4.75 -3.17 1.58 NaCl + Sylvite -4.55 -3.64 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 19. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.000e-02 4.000e-02 + K 1.000e-02 1.000e-02 + Na 2.987e-02 2.987e-02 + +----------------------------Description of solution---------------------------- + + pH = 3.958 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 4731 + Density (g/cm³) = 0.99875 + Volume (L) = 1.00375 + Viscosity (mPa s) = 0.89296 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 4.000e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.300e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.221e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.94655 + Density of water = 0.99704 + Total H = 1.110126e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.300e-04 1.101e-04 -3.886 -3.958 -0.072 0.00 + OH- 1.108e-10 9.176e-11 -9.955 -10.037 -0.082 -3.91 + H2O 5.551e+01 9.986e-01 1.744 -0.001 0.000 18.07 +Cl 4.000e-02 + Cl- 4.000e-02 3.317e-02 -1.398 -1.479 -0.081 18.23 +K 1.000e-02 + K+ 1.000e-02 8.321e-03 -2.000 -2.080 -0.080 9.15 +Na 2.987e-02 + Na+ 2.987e-02 2.501e-02 -1.525 -1.602 -0.077 -1.24 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -4.66 -3.08 1.58 NaCl + Sylvite -4.46 -3.56 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 20. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.000e-02 8.000e-02 + K 2.000e-02 2.000e-02 + Na 5.974e-02 5.974e-02 + +----------------------------Description of solution---------------------------- + + pH = 3.673 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9126 + Density (g/cm³) = 1.00044 + Volume (L) = 1.00455 + Viscosity (mPa s) = 0.89530 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 8.000e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.600e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.221e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 + Gamma iterations = 3 + Osmotic coefficient = 0.93458 + Density of water = 0.99704 + Total H = 1.110127e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.600e-04 2.123e-04 -3.585 -3.673 -0.088 0.00 + OH- 6.083e-11 4.754e-11 -10.216 -10.323 -0.107 -3.78 + H2O 5.551e+01 9.973e-01 1.744 -0.001 0.000 18.07 +Cl 8.000e-02 + Cl- 8.000e-02 6.269e-02 -1.097 -1.203 -0.106 18.31 +K 2.000e-02 + K+ 2.000e-02 1.577e-02 -1.699 -1.802 -0.103 9.21 +Na 5.974e-02 + Na+ 5.974e-02 4.767e-02 -1.224 -1.322 -0.098 -1.13 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -4.11 -2.52 1.58 NaCl + Sylvite -3.91 -3.01 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 21. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.200e-01 1.200e-01 + K 3.000e-02 3.000e-02 + Na 8.961e-02 8.961e-02 + +----------------------------Description of solution---------------------------- + + pH = 3.505 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 13350 + Density (g/cm³) = 1.00212 + Volume (L) = 1.00535 + Viscosity (mPa s) = 0.89756 + Activity of water = 0.996 + Ionic strength (mol/kgw) = 1.200e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -3.900e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.221e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.92795 + Density of water = 0.99704 + Total H = 1.110128e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.900e-04 3.126e-04 -3.409 -3.505 -0.096 0.00 + OH- 4.292e-11 3.225e-11 -10.367 -10.491 -0.124 -3.68 + H2O 5.551e+01 9.960e-01 1.744 -0.002 0.000 18.07 +Cl 1.200e-01 + Cl- 1.200e-01 9.056e-02 -0.921 -1.043 -0.122 18.37 +K 3.000e-02 + K+ 3.000e-02 2.283e-02 -1.523 -1.642 -0.119 9.26 +Na 8.961e-02 + Na+ 8.961e-02 6.938e-02 -1.048 -1.159 -0.111 -1.05 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -3.78 -2.20 1.58 NaCl + Sylvite -3.59 -2.68 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 22. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.600e-01 1.600e-01 + K 4.000e-02 4.000e-02 + Na 1.195e-01 1.195e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.385 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 17453 + Density (g/cm³) = 1.00379 + Volume (L) = 1.00617 + Viscosity (mPa s) = 0.89980 + Activity of water = 0.995 + Ionic strength (mol/kgw) = 1.600e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -5.200e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.221e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.92372 + Density of water = 0.99704 + Total H = 1.110130e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.200e-04 4.125e-04 -3.284 -3.385 -0.101 0.00 + OH- 3.346e-11 2.441e-11 -10.475 -10.613 -0.137 -3.59 + H2O 5.551e+01 9.947e-01 1.744 -0.002 0.000 18.07 +Cl 1.600e-01 + Cl- 1.600e-01 1.174e-01 -0.796 -0.930 -0.135 18.42 +K 4.000e-02 + K+ 4.000e-02 2.965e-02 -1.398 -1.528 -0.130 9.31 +Na 1.195e-01 + Na+ 1.195e-01 9.054e-02 -0.923 -1.043 -0.120 -0.99 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.56 -1.97 1.58 NaCl + Sylvite -3.36 -2.46 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 23. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.000e-01 2.000e-01 + K 5.000e-02 5.000e-02 + Na 1.493e-01 1.494e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.290 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 21461 + Density (g/cm³) = 1.00546 + Volume (L) = 1.00699 + Viscosity (mPa s) = 0.90203 + Activity of water = 0.993 + Ionic strength (mol/kgw) = 2.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -6.500e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.221e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.92086 + Density of water = 0.99704 + Total H = 1.110131e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.500e-04 5.130e-04 -3.187 -3.290 -0.103 0.00 + OH- 2.754e-11 1.960e-11 -10.560 -10.708 -0.148 -3.50 + H2O 5.551e+01 9.934e-01 1.744 -0.003 0.000 18.07 +Cl 2.000e-01 + Cl- 2.000e-01 1.434e-01 -0.699 -0.844 -0.145 18.46 +K 5.000e-02 + K+ 5.000e-02 3.628e-02 -1.301 -1.440 -0.139 9.34 +Na 1.493e-01 + Na+ 1.493e-01 1.113e-01 -0.826 -0.953 -0.128 -0.93 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.38 -1.80 1.58 NaCl + Sylvite -3.19 -2.28 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 24. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.400e-01 2.400e-01 + K 6.000e-02 6.000e-02 + Na 1.792e-01 1.792e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.211 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 25390 + Density (g/cm³) = 1.00711 + Volume (L) = 1.00781 + Viscosity (mPa s) = 0.90426 + Activity of water = 0.992 + Ionic strength (mol/kgw) = 2.400e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -7.800e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.221e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.91887 + Density of water = 0.99704 + Total H = 1.110132e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.800e-04 6.145e-04 -3.108 -3.211 -0.104 0.00 + OH- 2.344e-11 1.634e-11 -10.630 -10.787 -0.157 -3.41 + H2O 5.551e+01 9.921e-01 1.744 -0.003 0.000 18.07 +Cl 2.400e-01 + Cl- 2.400e-01 1.688e-01 -0.620 -0.773 -0.153 18.50 +K 6.000e-02 + K+ 6.000e-02 4.279e-02 -1.222 -1.369 -0.147 9.38 +Na 1.792e-01 + Na+ 1.792e-01 1.319e-01 -0.747 -0.880 -0.133 -0.88 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.23 -1.65 1.58 NaCl + Sylvite -3.04 -2.14 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 25. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.800e-01 2.800e-01 + K 7.000e-02 7.000e-02 + Na 2.091e-01 2.091e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.144 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 29249 + Density (g/cm³) = 1.00876 + Volume (L) = 1.00864 + Viscosity (mPa s) = 0.90649 + Activity of water = 0.991 + Ionic strength (mol/kgw) = 2.800e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.100e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.221e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.91749 + Density of water = 0.99704 + Total H = 1.110133e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.100e-04 7.174e-04 -3.041 -3.144 -0.103 0.00 + OH- 2.042e-11 1.398e-11 -10.690 -10.855 -0.165 -3.33 + H2O 5.551e+01 9.908e-01 1.744 -0.004 0.000 18.07 +Cl 2.800e-01 + Cl- 2.800e-01 1.937e-01 -0.553 -0.713 -0.160 18.53 +K 7.000e-02 + K+ 7.000e-02 4.918e-02 -1.155 -1.308 -0.153 9.41 +Na 2.091e-01 + Na+ 2.091e-01 1.523e-01 -0.680 -0.817 -0.138 -0.83 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.11 -1.53 1.58 NaCl + Sylvite -2.92 -2.02 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 26. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.200e-01 3.200e-01 + K 8.000e-02 8.000e-02 + Na 2.390e-01 2.390e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.085 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 33047 + Density (g/cm³) = 1.01040 + Volume (L) = 1.00947 + Viscosity (mPa s) = 0.90873 + Activity of water = 0.989 + Ionic strength (mol/kgw) = 3.200e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.040e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.221e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 0.91654 + Density of water = 0.99704 + Total H = 1.110135e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.040e-03 8.219e-04 -2.983 -3.085 -0.102 0.00 + OH- 1.809e-11 1.219e-11 -10.743 -10.914 -0.172 -3.26 + H2O 5.551e+01 9.895e-01 1.744 -0.005 0.000 18.07 +Cl 3.200e-01 + Cl- 3.200e-01 2.182e-01 -0.495 -0.661 -0.166 18.56 +K 8.000e-02 + K+ 8.000e-02 5.548e-02 -1.097 -1.256 -0.159 9.44 +Na 2.390e-01 + Na+ 2.390e-01 1.726e-01 -0.622 -0.763 -0.141 -0.79 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.01 -1.42 1.58 NaCl + Sylvite -2.82 -1.92 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 27. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.600e-01 3.600e-01 + K 9.000e-02 9.000e-02 + Na 2.688e-01 2.688e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.032 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 36789 + Density (g/cm³) = 1.01203 + Volume (L) = 1.01031 + Viscosity (mPa s) = 0.91099 + Activity of water = 0.988 + Ionic strength (mol/kgw) = 3.600e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.170e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.221e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 0.91594 + Density of water = 0.99704 + Total H = 1.110136e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.170e-03 9.281e-04 -2.932 -3.032 -0.101 0.00 + OH- 1.623e-11 1.078e-11 -10.790 -10.968 -0.178 -3.18 + H2O 5.551e+01 9.882e-01 1.744 -0.005 0.000 18.07 +Cl 3.600e-01 + Cl- 3.600e-01 2.423e-01 -0.444 -0.616 -0.172 18.60 +K 9.000e-02 + K+ 9.000e-02 6.171e-02 -1.046 -1.210 -0.164 9.47 +Na 2.688e-01 + Na+ 2.688e-01 1.928e-01 -0.571 -0.715 -0.144 -0.75 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.91 -1.33 1.58 NaCl + Sylvite -2.73 -1.83 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 28. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.000e-01 4.000e-01 + K 1.000e-01 1.000e-01 + Na 2.987e-01 2.987e-01 + +----------------------------Description of solution---------------------------- + + pH = 2.984 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 40479 + Density (g/cm³) = 1.01366 + Volume (L) = 1.01115 + Viscosity (mPa s) = 0.91327 + Activity of water = 0.987 + Ionic strength (mol/kgw) = 4.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.300e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.221e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 0.91560 + Density of water = 0.99704 + Total H = 1.110137e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.300e-03 1.036e-03 -2.886 -2.984 -0.098 0.00 + OH- 1.471e-11 9.638e-12 -10.832 -11.016 -0.184 -3.11 + H2O 5.551e+01 9.869e-01 1.744 -0.006 0.000 18.07 +Cl 4.000e-01 + Cl- 4.000e-01 2.662e-01 -0.398 -0.575 -0.177 18.62 +K 1.000e-01 + K+ 1.000e-01 6.788e-02 -1.000 -1.168 -0.168 9.49 +Na 2.987e-01 + Na+ 2.987e-01 2.129e-01 -0.525 -0.672 -0.147 -0.72 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.83 -1.25 1.58 NaCl + Sylvite -2.64 -1.74 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 29. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.300e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 9.200e-01 9.200e-01 + K 2.300e-01 2.300e-01 + Na 6.870e-01 6.870e-01 + +----------------------------Description of solution---------------------------- + + pH = 2.573 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 84754 + Density (g/cm³) = 1.03426 + Volume (L) = 1.02238 + Viscosity (mPa s) = 0.94468 + Activity of water = 0.970 + Ionic strength (mol/kgw) = 9.200e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.990e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.225e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 + Gamma iterations = 3 + Osmotic coefficient = 0.92272 + Density of water = 0.99704 + Total H = 1.110154e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.990e-03 2.674e-03 -2.524 -2.573 -0.049 0.00 + OH- 6.261e-12 3.671e-12 -11.203 -11.435 -0.232 -2.23 + H2O 5.551e+01 9.699e-01 1.744 -0.013 0.000 18.07 +Cl 9.200e-01 + Cl- 9.200e-01 5.605e-01 -0.036 -0.251 -0.215 18.91 +K 2.300e-01 + K+ 2.300e-01 1.452e-01 -0.638 -0.838 -0.200 9.80 +Na 6.870e-01 + Na+ 6.870e-01 4.785e-01 -0.163 -0.320 -0.157 -0.35 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.01 1.50 H2O + Halite -2.15 -0.57 1.58 NaCl + Sylvite -1.99 -1.09 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 30. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.300e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.440e+00 1.440e+00 + K 3.600e-01 3.600e-01 + Na 1.075e+00 1.075e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.312 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 123518 + Density (g/cm³) = 1.05400 + Volume (L) = 1.03402 + Viscosity (mPa s) = 0.98018 + Activity of water = 0.952 + Ionic strength (mol/kgw) = 1.440e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -4.680e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.228e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.93903 + Density of water = 0.99704 + Total H = 1.110171e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 4.680e-03 4.880e-03 -2.330 -2.312 0.018 0.00 + OH- 3.593e-12 1.976e-12 -11.445 -11.704 -0.260 -1.44 + H2O 5.551e+01 9.524e-01 1.744 -0.021 0.000 18.07 +Cl 1.440e+00 + Cl- 1.440e+00 8.432e-01 0.158 -0.074 -0.232 19.11 +K 3.600e-01 + K+ 3.600e-01 2.216e-01 -0.444 -0.654 -0.211 10.06 +Na 1.075e+00 + Na+ 1.075e+00 7.643e-01 0.032 -0.117 -0.148 -0.09 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.02 1.50 H2O + Halite -1.77 -0.19 1.58 NaCl + Sylvite -1.63 -0.73 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 31. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.300e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.960e+00 1.960e+00 + K 4.900e-01 4.900e-01 + Na 1.464e+00 1.464e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.104 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 157546 + Density (g/cm³) = 1.07295 + Volume (L) = 1.04599 + Viscosity (mPa s) = 1.02022 + Activity of water = 0.934 + Ionic strength (mol/kgw) = 1.960e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -6.370e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.222e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.95983 + Density of water = 0.99704 + Total H = 1.110188e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.370e-03 7.866e-03 -2.196 -2.104 0.092 0.00 + OH- 2.289e-12 1.202e-12 -11.640 -11.920 -0.280 -0.68 + H2O 5.551e+01 9.345e-01 1.744 -0.029 0.000 18.07 +Cl 1.960e+00 + Cl- 1.960e+00 1.126e+00 0.292 0.051 -0.241 19.28 +K 4.900e-01 + K+ 4.900e-01 3.002e-01 -0.310 -0.523 -0.213 10.32 +Na 1.464e+00 + Na+ 1.464e+00 1.083e+00 0.165 0.035 -0.131 0.12 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.03 1.50 H2O + Halite -1.50 0.09 1.58 NaCl + Sylvite -1.37 -0.47 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 32. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.300e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.480e+00 2.480e+00 + K 6.200e-01 6.200e-01 + Na 1.852e+00 1.852e+00 + +----------------------------Description of solution---------------------------- + + pH = 1.925 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 187209 + Density (g/cm³) = 1.09118 + Volume (L) = 1.05826 + Viscosity (mPa s) = 1.06500 + Activity of water = 0.916 + Ionic strength (mol/kgw) = 2.480e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -8.060e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.194e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.98372 + Density of water = 0.99704 + Total H = 1.110205e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.060e-03 1.190e-02 -2.094 -1.925 0.169 0.00 + OH- 1.537e-12 7.793e-13 -11.813 -12.108 -0.295 0.05 + H2O 5.551e+01 9.159e-01 1.744 -0.038 0.000 18.07 +Cl 2.480e+00 + Cl- 2.480e+00 1.413e+00 0.394 0.150 -0.244 19.42 +K 6.200e-01 + K+ 6.200e-01 3.829e-01 -0.208 -0.417 -0.209 10.56 +Na 1.852e+00 + Na+ 1.852e+00 1.444e+00 0.268 0.160 -0.108 0.31 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.54 -0.04 1.50 H2O + Halite -1.27 0.31 1.58 NaCl + Sylvite -1.17 -0.27 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 33. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.300e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.000e+00 3.000e+00 + K 7.500e-01 7.500e-01 + Na 2.240e+00 2.240e+00 + +----------------------------Description of solution---------------------------- + + pH = 1.762 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 212801 + Density (g/cm³) = 1.10872 + Volume (L) = 1.07078 + Viscosity (mPa s) = 1.11468 + Activity of water = 0.897 + Ionic strength (mol/kgw) = 3.000e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.750e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.122e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 1.00998 + Density of water = 0.99704 + Total H = 1.110222e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.750e-03 1.730e-02 -2.011 -1.762 0.249 0.00 + OH- 1.065e-12 5.246e-13 -11.973 -12.280 -0.308 0.77 + H2O 5.551e+01 8.966e-01 1.744 -0.047 0.000 18.07 +Cl 3.000e+00 + Cl- 3.000e+00 1.710e+00 0.477 0.233 -0.244 19.55 +K 7.500e-01 + K+ 7.500e-01 4.709e-01 -0.125 -0.327 -0.202 10.80 +Na 2.240e+00 + Na+ 2.240e+00 1.859e+00 0.350 0.269 -0.081 0.48 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.55 -0.05 1.50 H2O + Halite -1.08 0.50 1.58 NaCl + Sylvite -1.00 -0.09 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 34. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.300e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.520e+00 3.520e+00 + K 8.800e-01 8.800e-01 + Na 2.629e+00 2.629e+00 + +----------------------------Description of solution---------------------------- + + pH = 1.611 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 234614 + Density (g/cm³) = 1.12560 + Volume (L) = 1.08355 + Viscosity (mPa s) = 1.16938 + Activity of water = 0.877 + Ionic strength (mol/kgw) = 3.520e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.144e-02 + Temperature (°C) = 25.00 + Electrical balance (eq) = -9.807e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 1.03815 + Density of water = 0.99704 + Total H = 1.110239e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.144e-02 2.451e-02 -1.942 -1.611 0.331 0.00 + OH- 7.538e-13 3.621e-13 -12.123 -12.441 -0.318 1.47 + H2O 5.551e+01 8.766e-01 1.744 -0.057 0.000 18.07 +Cl 3.520e+00 + Cl- 3.520e+00 2.016e+00 0.547 0.305 -0.242 19.66 +K 8.800e-01 + K+ 8.800e-01 5.655e-01 -0.056 -0.248 -0.192 11.03 +Na 2.629e+00 + Na+ 2.629e+00 2.339e+00 0.420 0.369 -0.051 0.64 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.56 -0.06 1.50 H2O + Halite -0.91 0.67 1.58 NaCl + Sylvite -0.84 0.06 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 35. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.300e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.040e+00 4.040e+00 + K 1.010e+00 1.010e+00 + Na 3.017e+00 3.017e+00 + +----------------------------Description of solution---------------------------- + + pH = 1.468 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 252943 + Density (g/cm³) = 1.14185 + Volume (L) = 1.09654 + Viscosity (mPa s) = 1.22919 + Activity of water = 0.856 + Ionic strength (mol/kgw) = 4.040e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.313e-02 + Temperature (°C) = 25.00 + Electrical balance (eq) = -7.366e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 1.06788 + Density of water = 0.99704 + Total H = 1.110256e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.313e-02 3.406e-02 -1.882 -1.468 0.414 0.00 + OH- 5.415e-13 2.544e-13 -12.266 -12.595 -0.328 2.16 + H2O 5.551e+01 8.560e-01 1.744 -0.068 0.000 18.07 +Cl 4.040e+00 + Cl- 4.040e+00 2.336e+00 0.606 0.368 -0.238 19.77 +K 1.010e+00 + K+ 1.010e+00 6.677e-01 0.004 -0.175 -0.180 11.26 +Na 3.017e+00 + Na+ 3.017e+00 2.897e+00 0.480 0.462 -0.018 0.78 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.57 -0.07 1.50 H2O + Halite -0.75 0.83 1.58 NaCl + Sylvite -0.71 0.19 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 36. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.300e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.560e+00 4.560e+00 + K 1.140e+00 1.140e+00 + Na 3.405e+00 3.405e+00 + +----------------------------Description of solution---------------------------- + + pH = 1.331 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 268094 + Density (g/cm³) = 1.15751 + Volume (L) = 1.10974 + Viscosity (mPa s) = 1.29417 + Activity of water = 0.835 + Ionic strength (mol/kgw) = 4.560e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.482e-02 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.493e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 1.09896 + Density of water = 0.99704 + Total H = 1.110273e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.482e-02 4.666e-02 -1.829 -1.331 0.498 0.00 + OH- 3.935e-13 1.811e-13 -12.405 -12.742 -0.337 2.85 + H2O 5.551e+01 8.348e-01 1.744 -0.078 0.000 18.07 +Cl 4.560e+00 + Cl- 4.560e+00 2.670e+00 0.659 0.426 -0.233 19.86 +K 1.140e+00 + K+ 1.140e+00 7.786e-01 0.057 -0.109 -0.166 11.49 +Na 3.405e+00 + Na+ 3.405e+00 3.549e+00 0.532 0.550 0.018 0.91 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.58 -0.08 1.50 H2O + Halite -0.61 0.98 1.58 NaCl + Sylvite -0.58 0.32 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 37. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.300e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.080e+00 5.080e+00 + K 1.270e+00 1.270e+00 + Na 3.793e+00 3.793e+00 + +----------------------------Description of solution---------------------------- + + pH = 1.199 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 280371 + Density (g/cm³) = 1.17258 + Volume (L) = 1.12315 + Viscosity (mPa s) = 1.36440 + Activity of water = 0.813 + Ionic strength (mol/kgw) = 5.080e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.651e-02 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.285e-10 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 1.13118 + Density of water = 0.99704 + Total H = 1.110289e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.651e-02 6.319e-02 -1.782 -1.199 0.583 0.00 + OH- 2.885e-13 1.302e-13 -12.540 -12.885 -0.345 3.53 + H2O 5.551e+01 8.130e-01 1.744 -0.090 0.000 18.07 +Cl 5.080e+00 + Cl- 5.080e+00 3.018e+00 0.706 0.480 -0.226 19.95 +K 1.270e+00 + K+ 1.270e+00 8.992e-01 0.104 -0.046 -0.150 11.72 +Na 3.793e+00 + Na+ 3.793e+00 4.312e+00 0.579 0.635 0.056 1.04 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.59 -0.09 1.50 H2O + Halite -0.47 1.11 1.58 NaCl + Sylvite -0.47 0.43 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 38. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.300e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.600e+00 5.600e+00 + K 1.400e+00 1.400e+00 + Na 4.182e+00 4.182e+00 + +----------------------------Description of solution---------------------------- + + pH = 1.072 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 290072 + Density (g/cm³) = 1.18710 + Volume (L) = 1.13675 + Viscosity (mPa s) = 1.43994 + Activity of water = 0.791 + Ionic strength (mol/kgw) = 5.600e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.820e-02 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.052e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 1.16441 + Density of water = 0.99704 + Total H = 1.110306e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.820e-02 8.478e-02 -1.740 -1.072 0.668 0.00 + OH- 2.130e-13 9.439e-14 -12.672 -13.025 -0.354 4.20 + H2O 5.551e+01 7.906e-01 1.744 -0.102 0.000 18.07 +Cl 5.600e+00 + Cl- 5.600e+00 3.383e+00 0.748 0.529 -0.219 20.03 +K 1.400e+00 + K+ 1.400e+00 1.031e+00 0.146 0.013 -0.133 11.95 +Na 4.182e+00 + Na+ 4.182e+00 5.208e+00 0.621 0.717 0.095 1.16 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.60 -0.10 1.50 H2O + Halite -0.34 1.25 1.58 NaCl + Sylvite -0.36 0.54 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 39. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.300e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2987K0.1Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.10000 + Na 0.29870 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 6.120e+00 6.120e+00 + K 1.530e+00 1.530e+00 + Na 4.570e+00 4.570e+00 + +----------------------------Description of solution---------------------------- + + pH = 0.947 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 297484 + Density (g/cm³) = 1.20108 + Volume (L) = 1.15053 + Viscosity (mPa s) = 1.52082 + Activity of water = 0.768 + Ionic strength (mol/kgw) = 6.120e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.989e-02 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.052e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 + Gamma iterations = 4 + Osmotic coefficient = 1.19854 + Density of water = 0.99704 + Total H = 1.110323e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.989e-02 1.129e-01 -1.701 -0.947 0.754 0.00 + OH- 1.583e-13 6.886e-14 -12.800 -13.162 -0.362 4.87 + H2O 5.551e+01 7.678e-01 1.744 -0.115 0.000 18.07 +Cl 6.120e+00 + Cl- 6.120e+00 3.765e+00 0.787 0.576 -0.211 20.11 +K 1.530e+00 + K+ 1.530e+00 1.175e+00 0.185 0.070 -0.115 12.18 +Na 4.570e+00 + Na+ 4.570e+00 6.261e+00 0.660 0.797 0.137 1.28 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.62 -0.11 1.50 H2O + Halite -0.21 1.37 1.58 NaCl + Sylvite -0.26 0.65 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + USE solution 1 + REACTION 1 + Na0.2002K0.2Cl0.4 1 + 10*1e-3 9*1e-2 9*0.1 11*1.1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.000e-04 4.000e-04 + K 2.000e-04 2.000e-04 + Na 2.002e-04 2.002e-04 + +----------------------------Description of solution---------------------------- + + pH = 7.373 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 54 + Density (g/cm³) = 0.99706 + Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89013 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.002e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.012e-07 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.99247 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.445e-07 2.390e-07 -6.612 -6.622 -0.010 -4.12 + H+ 4.332e-08 4.235e-08 -7.363 -7.373 -0.010 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 4.000e-04 + Cl- 4.000e-04 3.909e-04 -3.398 -3.408 -0.010 18.06 +K 2.000e-04 + K+ 2.000e-04 1.955e-04 -3.699 -3.709 -0.010 9.00 +Na 2.002e-04 + Na+ 2.002e-04 1.957e-04 -3.699 -3.708 -0.010 -1.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -8.70 -7.12 1.58 NaCl + Sylvite -8.02 -7.12 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 2. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.000e-04 8.000e-04 + K 4.000e-04 4.000e-04 + Na 4.004e-04 4.004e-04 + +----------------------------Description of solution---------------------------- + + pH = 7.611 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 107 + Density (g/cm³) = 0.99708 + Volume (L) = 1.00298 + Viscosity (mPa s) = 0.89019 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 8.004e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.012e-07 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 2 + Osmotic coefficient = 0.98952 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.265e-07 4.131e-07 -6.370 -6.384 -0.014 -4.11 + H+ 2.529e-08 2.450e-08 -7.597 -7.611 -0.014 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 8.000e-04 + Cl- 8.000e-04 7.747e-04 -3.097 -3.111 -0.014 18.07 +K 4.000e-04 + K+ 4.000e-04 3.874e-04 -3.398 -3.412 -0.014 9.01 +Na 4.004e-04 + Na+ 4.004e-04 3.878e-04 -3.398 -3.411 -0.014 -1.48 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -8.10 -6.52 1.58 NaCl + Sylvite -7.42 -6.52 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 3. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.200e-03 1.200e-03 + K 6.000e-04 6.000e-04 + Na 6.006e-04 6.006e-04 + +----------------------------Description of solution---------------------------- + + pH = 7.769 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 161 + Density (g/cm³) = 0.99710 + Volume (L) = 1.00299 + Viscosity (mPa s) = 0.89023 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.201e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.012e-07 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.98732 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.189e-07 5.953e-07 -6.208 -6.225 -0.017 -4.10 + H+ 1.767e-08 1.700e-08 -7.753 -7.769 -0.017 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 1.200e-03 + Cl- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 18.08 +K 6.000e-04 + K+ 6.000e-04 5.771e-04 -3.222 -3.239 -0.017 9.01 +Na 6.006e-04 + Na+ 6.006e-04 5.778e-04 -3.221 -3.238 -0.017 -1.47 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.76 -6.18 1.58 NaCl + Sylvite -7.08 -6.18 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 4. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.600e-03 1.600e-03 + K 8.000e-04 8.000e-04 + Na 8.008e-04 8.008e-04 + +----------------------------Description of solution---------------------------- + + pH = 7.886 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 214 + Density (g/cm³) = 0.99711 + Volume (L) = 1.00300 + Viscosity (mPa s) = 0.89027 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.601e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 8.012e-07 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.98551 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 8.148e-07 7.792e-07 -6.089 -6.108 -0.019 -4.10 + H+ 1.357e-08 1.299e-08 -7.867 -7.886 -0.019 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 1.600e-03 + Cl- 1.600e-03 1.530e-03 -2.796 -2.815 -0.019 18.08 +K 8.000e-04 + K+ 8.000e-04 7.651e-04 -3.097 -3.116 -0.019 9.02 +Na 8.008e-04 + Na+ 8.008e-04 7.661e-04 -3.096 -3.116 -0.019 -1.47 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.51 -5.93 1.58 NaCl + Sylvite -6.83 -5.93 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 5. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.000e-03 2.000e-03 + K 1.000e-03 1.000e-03 + Na 1.001e-03 1.001e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.979 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 267 + Density (g/cm³) = 0.99713 + Volume (L) = 1.00301 + Viscosity (mPa s) = 0.89030 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.001e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.001e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.98395 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.012e-06 9.633e-07 -5.995 -6.016 -0.022 -4.09 + H+ 1.103e-08 1.051e-08 -7.957 -7.979 -0.021 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 2.000e-03 + Cl- 2.000e-03 1.903e-03 -2.699 -2.721 -0.022 18.09 +K 1.000e-03 + K+ 1.000e-03 9.516e-04 -3.000 -3.022 -0.022 9.02 +Na 1.001e-03 + Na+ 1.001e-03 9.529e-04 -3.000 -3.021 -0.021 -1.46 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.32 -5.74 1.58 NaCl + Sylvite -6.64 -5.74 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 6. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.400e-03 2.400e-03 + K 1.200e-03 1.200e-03 + Na 1.201e-03 1.201e-03 + +----------------------------Description of solution---------------------------- + + pH = 8.054 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 319 + Density (g/cm³) = 0.99715 + Volume (L) = 1.00302 + Viscosity (mPa s) = 0.89033 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.401e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.201e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.98256 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.211e-06 1.147e-06 -5.917 -5.940 -0.023 -4.09 + H+ 9.305e-09 8.825e-09 -8.031 -8.054 -0.023 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 2.400e-03 + Cl- 2.400e-03 2.273e-03 -2.620 -2.643 -0.024 18.09 +K 1.200e-03 + K+ 1.200e-03 1.137e-03 -2.921 -2.944 -0.023 9.02 +Na 1.201e-03 + Na+ 1.201e-03 1.138e-03 -2.920 -2.944 -0.023 -1.45 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.17 -5.59 1.58 NaCl + Sylvite -6.49 -5.59 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 7. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.800e-03 2.800e-03 + K 1.400e-03 1.400e-03 + Na 1.401e-03 1.401e-03 + +----------------------------Description of solution---------------------------- + + pH = 8.119 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 372 + Density (g/cm³) = 0.99717 + Volume (L) = 1.00303 + Viscosity (mPa s) = 0.89036 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.801e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.401e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.98130 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.409e-06 1.330e-06 -5.851 -5.876 -0.025 -4.09 + H+ 8.056e-09 7.611e-09 -8.094 -8.119 -0.025 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 2.800e-03 + Cl- 2.800e-03 2.641e-03 -2.553 -2.578 -0.025 18.09 +K 1.400e-03 + K+ 1.400e-03 1.321e-03 -2.854 -2.879 -0.025 9.03 +Na 1.401e-03 + Na+ 1.401e-03 1.323e-03 -2.853 -2.878 -0.025 -1.45 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.04 -5.46 1.58 NaCl + Sylvite -6.36 -5.46 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 8. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.200e-03 3.200e-03 + K 1.600e-03 1.600e-03 + Na 1.602e-03 1.602e-03 + +----------------------------Description of solution---------------------------- + + pH = 8.174 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 424 + Density (g/cm³) = 0.99719 + Volume (L) = 1.00304 + Viscosity (mPa s) = 0.89039 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.202e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.601e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.98015 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.608e-06 1.512e-06 -5.794 -5.820 -0.027 -4.08 + H+ 7.110e-09 6.694e-09 -8.148 -8.174 -0.026 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 3.200e-03 + Cl- 3.200e-03 3.008e-03 -2.495 -2.522 -0.027 18.10 +K 1.600e-03 + K+ 1.600e-03 1.504e-03 -2.796 -2.823 -0.027 9.03 +Na 1.602e-03 + Na+ 1.602e-03 1.506e-03 -2.795 -2.822 -0.027 -1.44 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -6.93 -5.34 1.58 NaCl + Sylvite -6.25 -5.34 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 9. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.600e-03 3.600e-03 + K 1.800e-03 1.800e-03 + Na 1.802e-03 1.802e-03 + +----------------------------Description of solution---------------------------- + + pH = 8.224 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 476 + Density (g/cm³) = 0.99720 + Volume (L) = 1.00304 + Viscosity (mPa s) = 0.89042 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.602e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.801e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.97909 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.808e-06 1.693e-06 -5.743 -5.771 -0.028 -4.08 + H+ 6.369e-09 5.977e-09 -8.196 -8.224 -0.028 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 3.600e-03 + Cl- 3.600e-03 3.372e-03 -2.444 -2.472 -0.028 18.10 +K 1.800e-03 + K+ 1.800e-03 1.686e-03 -2.745 -2.773 -0.028 9.03 +Na 1.802e-03 + Na+ 1.802e-03 1.689e-03 -2.744 -2.772 -0.028 -1.44 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -6.83 -5.24 1.58 NaCl + Sylvite -6.15 -5.25 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 10. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.000e-03 4.000e-03 + K 2.000e-03 2.000e-03 + Na 2.002e-03 2.002e-03 + +----------------------------Description of solution---------------------------- + + pH = 8.268 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 528 + Density (g/cm³) = 0.99722 + Volume (L) = 1.00305 + Viscosity (mPa s) = 0.89045 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.002e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.001e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.97809 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.007e-06 1.874e-06 -5.697 -5.727 -0.030 -4.07 + H+ 5.773e-09 5.400e-09 -8.239 -8.268 -0.029 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 4.000e-03 + Cl- 4.000e-03 3.734e-03 -2.398 -2.428 -0.030 18.10 +K 2.000e-03 + K+ 2.000e-03 1.868e-03 -2.699 -2.729 -0.030 9.04 +Na 2.002e-03 + Na+ 2.002e-03 1.871e-03 -2.699 -2.728 -0.029 -1.43 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -6.74 -5.16 1.58 NaCl + Sylvite -6.06 -5.16 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 11. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.000e-03 8.000e-03 + K 4.000e-03 4.000e-03 + Na 4.004e-03 4.004e-03 + +----------------------------Description of solution---------------------------- + + pH = 8.557 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1041 + Density (g/cm³) = 0.99740 + Volume (L) = 1.00314 + Viscosity (mPa s) = 0.89069 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 8.004e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.001e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 2 + Osmotic coefficient = 0.97050 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.004e-06 3.645e-06 -5.397 -5.438 -0.041 -4.05 + H+ 3.038e-09 2.776e-09 -8.517 -8.557 -0.039 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 +Cl 8.000e-03 + Cl- 8.000e-03 7.279e-03 -2.097 -2.138 -0.041 18.13 +K 4.000e-03 + K+ 4.000e-03 3.642e-03 -2.398 -2.439 -0.041 9.06 +Na 4.004e-03 + Na+ 4.004e-03 3.650e-03 -2.398 -2.438 -0.040 -1.39 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -6.16 -4.58 1.58 NaCl + Sylvite -5.48 -4.58 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 12. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.200e-02 1.200e-02 + K 6.000e-03 6.000e-03 + Na 6.006e-03 6.006e-03 + +----------------------------Description of solution---------------------------- + + pH = 8.725 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1544 + Density (g/cm³) = 0.99758 + Volume (L) = 1.00323 + Viscosity (mPa s) = 0.89090 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.201e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.001e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.96518 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.003e-06 5.366e-06 -5.222 -5.270 -0.049 -4.02 + H+ 2.098e-09 1.886e-09 -8.678 -8.725 -0.046 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 +Cl 1.200e-02 + Cl- 1.200e-02 1.072e-02 -1.921 -1.970 -0.049 18.15 +K 6.000e-03 + K+ 6.000e-03 5.363e-03 -2.222 -2.271 -0.049 9.08 +Na 6.006e-03 + Na+ 6.006e-03 5.379e-03 -2.221 -2.269 -0.048 -1.37 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.82 -4.24 1.58 NaCl + Sylvite -5.14 -4.24 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 13. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.600e-02 1.600e-02 + K 8.000e-03 8.000e-03 + Na 8.008e-03 8.008e-03 + +----------------------------Description of solution---------------------------- + + pH = 8.843 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 2041 + Density (g/cm³) = 0.99775 + Volume (L) = 1.00332 + Viscosity (mPa s) = 0.89109 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 1.601e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 8.001e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.96101 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 8.003e-06 7.048e-06 -5.097 -5.152 -0.055 -4.00 + H+ 1.618e-09 1.435e-09 -8.791 -8.843 -0.052 0.00 + H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.07 +Cl 1.600e-02 + Cl- 1.600e-02 1.408e-02 -1.796 -1.851 -0.056 18.16 +K 8.000e-03 + K+ 8.000e-03 7.045e-03 -2.097 -2.152 -0.055 9.09 +Na 8.008e-03 + Na+ 8.008e-03 7.070e-03 -2.096 -2.151 -0.054 -1.34 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.58 -4.00 1.58 NaCl + Sylvite -4.90 -4.00 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 14. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.000e-02 2.000e-02 + K 1.000e-02 1.000e-02 + Na 1.001e-02 1.001e-02 + +----------------------------Description of solution---------------------------- + + pH = 8.935 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 2532 + Density (g/cm³) = 0.99793 + Volume (L) = 1.00341 + Viscosity (mPa s) = 0.89128 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.001e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.000e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.95756 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.000e-05 8.699e-06 -5.000 -5.061 -0.061 -3.98 + H+ 1.325e-09 1.163e-09 -8.878 -8.935 -0.057 0.00 + H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.07 +Cl 2.000e-02 + Cl- 2.000e-02 1.737e-02 -1.699 -1.760 -0.061 18.18 +K 1.000e-02 + K+ 1.000e-02 8.697e-03 -2.000 -2.061 -0.061 9.10 +Na 1.001e-02 + Na+ 1.001e-02 8.732e-03 -2.000 -2.059 -0.059 -1.32 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.40 -3.82 1.58 NaCl + Sylvite -4.72 -3.82 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 15. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.400e-02 2.400e-02 + K 1.200e-02 1.200e-02 + Na 1.201e-02 1.201e-02 + +----------------------------Description of solution---------------------------- + + pH = 9.009 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 3018 + Density (g/cm³) = 0.99811 + Volume (L) = 1.00350 + Viscosity (mPa s) = 0.89145 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.401e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.200e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.95461 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.200e-05 1.032e-05 -4.921 -4.986 -0.065 -3.97 + H+ 1.127e-09 9.796e-10 -8.948 -9.009 -0.061 0.00 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.07 +Cl 2.400e-02 + Cl- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 18.19 +K 1.200e-02 + K+ 1.200e-02 1.032e-02 -1.921 -1.986 -0.065 9.11 +Na 1.201e-02 + Na+ 1.201e-02 1.037e-02 -1.920 -1.984 -0.064 -1.30 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.25 -3.67 1.58 NaCl + Sylvite -4.57 -3.67 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 16. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.800e-02 2.800e-02 + K 1.400e-02 1.400e-02 + Na 1.401e-02 1.401e-02 + +----------------------------Description of solution---------------------------- + + pH = 9.072 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 3500 + Density (g/cm³) = 0.99828 + Volume (L) = 1.00358 + Viscosity (mPa s) = 0.89162 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.801e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.400e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.218e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.95203 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.400e-05 1.193e-05 -4.854 -4.924 -0.070 -3.95 + H+ 9.833e-10 8.479e-10 -9.007 -9.072 -0.064 0.00 + H2O 5.551e+01 9.990e-01 1.744 -0.000 0.000 18.07 +Cl 2.800e-02 + Cl- 2.800e-02 2.381e-02 -1.553 -1.623 -0.070 18.20 +K 1.400e-02 + K+ 1.400e-02 1.192e-02 -1.854 -1.924 -0.070 9.12 +Na 1.401e-02 + Na+ 1.401e-02 1.199e-02 -1.853 -1.921 -0.068 -1.29 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.13 -3.54 1.58 NaCl + Sylvite -4.45 -3.55 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 17. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.200e-02 3.200e-02 + K 1.600e-02 1.600e-02 + Na 1.602e-02 1.602e-02 + +----------------------------Description of solution---------------------------- + + pH = 9.126 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 3978 + Density (g/cm³) = 0.99846 + Volume (L) = 1.00367 + Viscosity (mPa s) = 0.89179 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 3.202e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.600e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.218e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.94974 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.600e-05 1.351e-05 -4.796 -4.869 -0.074 -3.93 + H+ 8.743e-10 7.484e-10 -9.058 -9.126 -0.067 0.00 + H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000 18.07 +Cl 3.200e-02 + Cl- 3.200e-02 2.697e-02 -1.495 -1.569 -0.074 18.21 +K 1.600e-02 + K+ 1.600e-02 1.351e-02 -1.796 -1.869 -0.074 9.13 +Na 1.602e-02 + Na+ 1.602e-02 1.359e-02 -1.795 -1.867 -0.071 -1.27 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.02 -3.44 1.58 NaCl + Sylvite -4.34 -3.44 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 18. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.600e-02 3.600e-02 + K 1.800e-02 1.800e-02 + Na 1.802e-02 1.802e-02 + +----------------------------Description of solution---------------------------- + + pH = 9.174 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 4453 + Density (g/cm³) = 0.99864 + Volume (L) = 1.00376 + Viscosity (mPa s) = 0.89196 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 3.602e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.800e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.219e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.94769 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.800e-05 1.507e-05 -4.745 -4.822 -0.077 -3.92 + H+ 7.885e-10 6.706e-10 -9.103 -9.174 -0.070 0.00 + H2O 5.551e+01 9.988e-01 1.744 -0.001 0.000 18.07 +Cl 3.600e-02 + Cl- 3.600e-02 3.009e-02 -1.444 -1.522 -0.078 18.22 +K 1.800e-02 + K+ 1.800e-02 1.507e-02 -1.745 -1.822 -0.077 9.14 +Na 1.802e-02 + Na+ 1.802e-02 1.517e-02 -1.744 -1.819 -0.075 -1.26 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -4.92 -3.34 1.58 NaCl + Sylvite -4.24 -3.34 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 19. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.000e-02 4.000e-02 + K 2.000e-02 2.000e-02 + Na 2.002e-02 2.002e-02 + +----------------------------Description of solution---------------------------- + + pH = 9.216 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 4924 + Density (g/cm³) = 0.99881 + Volume (L) = 1.00385 + Viscosity (mPa s) = 0.89212 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 4.002e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.000e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.219e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.94582 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.000e-05 1.662e-05 -4.699 -4.779 -0.080 -3.91 + H+ 7.191e-10 6.081e-10 -9.143 -9.216 -0.073 0.00 + H2O 5.551e+01 9.986e-01 1.744 -0.001 0.000 18.07 +Cl 4.000e-02 + Cl- 4.000e-02 3.317e-02 -1.398 -1.479 -0.081 18.23 +K 2.000e-02 + K+ 2.000e-02 1.662e-02 -1.699 -1.779 -0.080 9.15 +Na 2.002e-02 + Na+ 2.002e-02 1.674e-02 -1.699 -1.776 -0.078 -1.24 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -4.84 -3.26 1.58 NaCl + Sylvite -4.16 -3.26 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 20. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.000e-02 8.000e-02 + K 4.000e-02 4.000e-02 + Na 4.004e-02 4.004e-02 + +----------------------------Description of solution---------------------------- + + pH = 9.494 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9509 + Density (g/cm³) = 1.00057 + Volume (L) = 1.00475 + Viscosity (mPa s) = 0.89364 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 8.004e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.000e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.219e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 + Gamma iterations = 3 + Osmotic coefficient = 0.93324 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.000e-05 3.147e-05 -4.398 -4.502 -0.104 -3.78 + H+ 3.943e-10 3.208e-10 -9.404 -9.494 -0.090 0.00 + H2O 5.551e+01 9.973e-01 1.744 -0.001 0.000 18.07 +Cl 8.000e-02 + Cl- 8.000e-02 6.269e-02 -1.097 -1.203 -0.106 18.31 +K 4.000e-02 + K+ 4.000e-02 3.147e-02 -1.398 -1.502 -0.104 9.21 +Na 4.004e-02 + Na+ 4.004e-02 3.185e-02 -1.398 -1.497 -0.099 -1.13 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -4.28 -2.70 1.58 NaCl + Sylvite -3.61 -2.70 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 21. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.200e-01 1.200e-01 + K 6.000e-02 6.000e-02 + Na 6.006e-02 6.006e-02 + +----------------------------Description of solution---------------------------- + + pH = 9.655 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 13924 + Density (g/cm³) = 1.00231 + Volume (L) = 1.00566 + Viscosity (mPa s) = 0.89509 + Activity of water = 0.996 + Ionic strength (mol/kgw) = 1.201e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.000e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.219e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.92607 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.000e-05 4.552e-05 -4.222 -4.342 -0.120 -3.68 + H+ 2.779e-10 2.215e-10 -9.556 -9.655 -0.098 0.00 + H2O 5.551e+01 9.960e-01 1.744 -0.002 0.000 18.07 +Cl 1.200e-01 + Cl- 1.200e-01 9.056e-02 -0.921 -1.043 -0.122 18.37 +K 6.000e-02 + K+ 6.000e-02 4.553e-02 -1.222 -1.342 -0.120 9.26 +Na 6.006e-02 + Na+ 6.006e-02 4.630e-02 -1.221 -1.334 -0.113 -1.05 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -3.96 -2.38 1.58 NaCl + Sylvite -3.29 -2.38 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 22. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.600e-01 1.600e-01 + K 8.000e-02 8.000e-02 + Na 8.008e-02 8.008e-02 + +----------------------------Description of solution---------------------------- + + pH = 9.768 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 18221 + Density (g/cm³) = 1.00404 + Volume (L) = 1.00658 + Viscosity (mPa s) = 0.89651 + Activity of water = 0.995 + Ionic strength (mol/kgw) = 1.601e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 8.000e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.219e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.92134 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 8.000e-05 5.906e-05 -4.097 -4.229 -0.132 -3.59 + H+ 2.164e-10 1.705e-10 -9.665 -9.768 -0.104 0.00 + H2O 5.551e+01 9.947e-01 1.744 -0.002 0.000 18.07 +Cl 1.600e-01 + Cl- 1.600e-01 1.174e-01 -0.796 -0.930 -0.135 18.42 +K 8.000e-02 + K+ 8.000e-02 5.908e-02 -1.097 -1.229 -0.132 9.31 +Na 8.008e-02 + Na+ 8.008e-02 6.035e-02 -1.096 -1.219 -0.123 -0.99 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.73 -2.15 1.58 NaCl + Sylvite -3.06 -2.16 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 23. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.000e-01 2.000e-01 + K 1.000e-01 1.000e-01 + Na 1.001e-01 1.001e-01 + +----------------------------Description of solution---------------------------- + + pH = 9.856 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 22426 + Density (g/cm³) = 1.00576 + Volume (L) = 1.00750 + Viscosity (mPa s) = 0.89791 + Activity of water = 0.993 + Ionic strength (mol/kgw) = 2.001e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.000e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.219e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.91800 + Density of water = 0.99704 + Total H = 1.110123e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.000e-04 7.222e-05 -4.000 -4.141 -0.141 -3.50 + H+ 1.779e-10 1.392e-10 -9.750 -9.856 -0.107 0.00 + H2O 5.551e+01 9.934e-01 1.744 -0.003 0.000 18.07 +Cl 2.000e-01 + Cl- 2.000e-01 1.434e-01 -0.699 -0.844 -0.145 18.46 +K 1.000e-01 + K+ 1.000e-01 7.226e-02 -1.000 -1.141 -0.141 9.34 +Na 1.001e-01 + Na+ 1.001e-01 7.413e-02 -1.000 -1.130 -0.130 -0.93 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.56 -1.97 1.58 NaCl + Sylvite -2.89 -1.98 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 24. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.400e-01 2.400e-01 + K 1.200e-01 1.200e-01 + Na 1.201e-01 1.201e-01 + +----------------------------Description of solution---------------------------- + + pH = 9.928 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 26554 + Density (g/cm³) = 1.00748 + Volume (L) = 1.00842 + Viscosity (mPa s) = 0.89931 + Activity of water = 0.992 + Ionic strength (mol/kgw) = 2.401e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.200e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.219e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.91555 + Density of water = 0.99704 + Total H = 1.110123e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.200e-04 8.509e-05 -3.921 -4.070 -0.149 -3.41 + H+ 1.513e-10 1.180e-10 -9.820 -9.928 -0.108 0.00 + H2O 5.551e+01 9.921e-01 1.744 -0.003 0.000 18.07 +Cl 2.400e-01 + Cl- 2.400e-01 1.688e-01 -0.620 -0.773 -0.153 18.50 +K 1.200e-01 + K+ 1.200e-01 8.516e-02 -0.921 -1.070 -0.149 9.38 +Na 1.201e-01 + Na+ 1.201e-01 8.772e-02 -0.920 -1.057 -0.137 -0.88 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.41 -1.83 1.58 NaCl + Sylvite -2.74 -1.84 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 25. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.800e-01 2.800e-01 + K 1.400e-01 1.400e-01 + Na 1.401e-01 1.401e-01 + +----------------------------Description of solution---------------------------- + + pH = 9.989 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 30616 + Density (g/cm³) = 1.00918 + Volume (L) = 1.00935 + Viscosity (mPa s) = 0.90071 + Activity of water = 0.991 + Ionic strength (mol/kgw) = 2.801e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.400e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.219e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.91373 + Density of water = 0.99704 + Total H = 1.110123e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.400e-04 9.773e-05 -3.854 -4.010 -0.156 -3.33 + H+ 1.317e-10 1.026e-10 -9.880 -9.989 -0.108 0.00 + H2O 5.551e+01 9.908e-01 1.744 -0.004 0.000 18.07 +Cl 2.800e-01 + Cl- 2.800e-01 1.937e-01 -0.553 -0.713 -0.160 18.53 +K 1.400e-01 + K+ 1.400e-01 9.783e-02 -0.854 -1.010 -0.156 9.41 +Na 1.401e-01 + Na+ 1.401e-01 1.012e-01 -0.853 -0.995 -0.141 -0.83 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.29 -1.71 1.58 NaCl + Sylvite -2.62 -1.72 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 26. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.200e-01 3.200e-01 + K 1.600e-01 1.600e-01 + Na 1.602e-01 1.602e-01 + +----------------------------Description of solution---------------------------- + + pH = 10.041 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 34620 + Density (g/cm³) = 1.01088 + Volume (L) = 1.01029 + Viscosity (mPa s) = 0.90212 + Activity of water = 0.990 + Ionic strength (mol/kgw) = 3.202e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.600e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.219e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 0.91236 + Density of water = 0.99704 + Total H = 1.110123e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.600e-04 1.102e-04 -3.796 -3.958 -0.162 -3.26 + H+ 1.165e-10 9.091e-11 -9.934 -10.041 -0.108 0.00 + H2O 5.551e+01 9.895e-01 1.744 -0.005 0.000 18.07 +Cl 3.200e-01 + Cl- 3.200e-01 2.182e-01 -0.495 -0.661 -0.166 18.56 +K 1.600e-01 + K+ 1.600e-01 1.103e-01 -0.796 -0.957 -0.161 9.44 +Na 1.602e-01 + Na+ 1.602e-01 1.145e-01 -0.795 -0.941 -0.146 -0.79 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.18 -1.60 1.58 NaCl + Sylvite -2.52 -1.62 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 27. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.600e-01 3.600e-01 + K 1.800e-01 1.800e-01 + Na 1.802e-01 1.802e-01 + +----------------------------Description of solution---------------------------- + + pH = 10.088 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 38571 + Density (g/cm³) = 1.01258 + Volume (L) = 1.01122 + Viscosity (mPa s) = 0.90354 + Activity of water = 0.988 + Ionic strength (mol/kgw) = 3.602e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.800e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.219e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 0.91134 + Density of water = 0.99704 + Total H = 1.110123e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.800e-04 1.224e-04 -3.745 -3.912 -0.167 -3.18 + H+ 1.045e-10 8.169e-11 -9.981 -10.088 -0.107 0.00 + H2O 5.551e+01 9.882e-01 1.744 -0.005 0.000 18.07 +Cl 3.600e-01 + Cl- 3.600e-01 2.423e-01 -0.444 -0.616 -0.172 18.60 +K 1.800e-01 + K+ 1.800e-01 1.226e-01 -0.745 -0.911 -0.167 9.47 +Na 1.802e-01 + Na+ 1.802e-01 1.278e-01 -0.744 -0.893 -0.149 -0.75 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Halite -3.09 -1.51 1.58 NaCl + Sylvite -2.43 -1.53 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 28. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.000e-01 4.000e-01 + K 2.000e-01 2.000e-01 + Na 2.002e-01 2.002e-01 + +----------------------------Description of solution---------------------------- + + pH = 10.129 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 42474 + Density (g/cm³) = 1.01426 + Volume (L) = 1.01217 + Viscosity (mPa s) = 0.90497 + Activity of water = 0.987 + Ionic strength (mol/kgw) = 4.002e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.000e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.220e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 0.91060 + Density of water = 0.99704 + Total H = 1.110122e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.000e-04 1.346e-04 -3.699 -3.871 -0.172 -3.11 + H+ 9.460e-11 7.423e-11 -10.024 -10.129 -0.105 0.00 + H2O 5.551e+01 9.870e-01 1.744 -0.006 0.000 18.07 +Cl 4.000e-01 + Cl- 4.000e-01 2.662e-01 -0.398 -0.575 -0.177 18.62 +K 2.000e-01 + K+ 2.000e-01 1.348e-01 -0.699 -0.870 -0.171 9.49 +Na 2.002e-01 + Na+ 2.002e-01 1.410e-01 -0.699 -0.851 -0.152 -0.72 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Halite -3.01 -1.43 1.58 NaCl + Sylvite -2.35 -1.45 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 29. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.400e-01 8.400e-01 + K 4.200e-01 4.200e-01 + Na 4.204e-01 4.204e-01 + +----------------------------Description of solution---------------------------- + + pH = 10.425 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 82885 + Density (g/cm³) = 1.03239 + Volume (L) = 1.02274 + Viscosity (mPa s) = 0.92161 + Activity of water = 0.973 + Ionic strength (mol/kgw) = 8.404e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.200e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.231e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 + Gamma iterations = 3 + Osmotic coefficient = 0.91161 + Density of water = 0.99704 + Total H = 1.110120e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.200e-04 2.619e-04 -3.377 -3.582 -0.205 -2.36 + H+ 4.429e-11 3.759e-11 -10.354 -10.425 -0.071 0.00 + H2O 5.551e+01 9.728e-01 1.744 -0.012 0.000 18.07 +Cl 8.400e-01 + Cl- 8.400e-01 5.164e-01 -0.076 -0.287 -0.211 18.87 +K 4.200e-01 + K+ 4.200e-01 2.639e-01 -0.377 -0.579 -0.202 9.76 +Na 4.204e-01 + Na+ 4.204e-01 2.862e-01 -0.376 -0.543 -0.167 -0.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.41 -0.83 1.58 NaCl + Sylvite -1.77 -0.87 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 30. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.280e+00 1.280e+00 + K 6.400e-01 6.400e-01 + Na 6.406e-01 6.406e-01 + +----------------------------Description of solution---------------------------- + + pH = 10.597 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 119581 + Density (g/cm³) = 1.04982 + Volume (L) = 1.03363 + Viscosity (mPa s) = 0.94038 + Activity of water = 0.958 + Ionic strength (mol/kgw) = 1.281e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.400e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.248e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.92016 + Density of water = 0.99704 + Total H = 1.110118e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.400e-04 3.837e-04 -3.194 -3.416 -0.222 -1.67 + H+ 2.670e-11 2.528e-11 -10.573 -10.597 -0.024 0.00 + H2O 5.551e+01 9.584e-01 1.744 -0.018 0.000 18.07 +Cl 1.280e+00 + Cl- 1.280e+00 7.566e-01 0.107 -0.121 -0.228 19.06 +K 6.400e-01 + K+ 6.400e-01 3.896e-01 -0.194 -0.409 -0.216 9.99 +Na 6.406e-01 + Na+ 6.406e-01 4.367e-01 -0.193 -0.360 -0.166 -0.16 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.02 1.50 H2O + Halite -2.06 -0.48 1.58 NaCl + Sylvite -1.43 -0.53 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 31. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.720e+00 1.720e+00 + K 8.600e-01 8.600e-01 + Na 8.609e-01 8.609e-01 + +----------------------------Description of solution---------------------------- + + pH = 10.722 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 153067 + Density (g/cm³) = 1.06662 + Volume (L) = 1.04479 + Viscosity (mPa s) = 0.96155 + Activity of water = 0.944 + Ionic strength (mol/kgw) = 1.721e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 8.600e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.271e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.93228 + Density of water = 0.99704 + Total H = 1.110116e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 8.600e-04 5.034e-04 -3.065 -3.298 -0.233 -1.02 + H+ 1.773e-11 1.898e-11 -10.751 -10.722 0.029 0.00 + H2O 5.551e+01 9.438e-01 1.744 -0.025 0.000 18.07 +Cl 1.720e+00 + Cl- 1.720e+00 9.949e-01 0.236 -0.002 -0.238 19.21 +K 8.600e-01 + K+ 8.600e-01 5.163e-01 -0.065 -0.287 -0.222 10.20 +Na 8.609e-01 + Na+ 8.609e-01 5.973e-01 -0.065 -0.224 -0.159 0.03 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.03 1.50 H2O + Halite -1.81 -0.23 1.58 NaCl + Sylvite -1.19 -0.29 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 32. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.160e+00 2.160e+00 + K 1.080e+00 1.080e+00 + Na 1.081e+00 1.081e+00 + +----------------------------Description of solution---------------------------- + + pH = 10.821 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 183542 + Density (g/cm³) = 1.08283 + Volume (L) = 1.05617 + Viscosity (mPa s) = 0.98525 + Activity of water = 0.929 + Ionic strength (mol/kgw) = 2.161e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.080e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.299e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.94676 + Density of water = 0.99704 + Total H = 1.110114e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.080e-03 6.226e-04 -2.967 -3.206 -0.239 -0.40 + H+ 1.240e-11 1.510e-11 -10.907 -10.821 0.086 0.00 + H2O 5.551e+01 9.289e-01 1.744 -0.032 0.000 18.07 +Cl 2.160e+00 + Cl- 2.160e+00 1.236e+00 0.334 0.092 -0.243 19.34 +K 1.080e+00 + K+ 1.080e+00 6.464e-01 0.033 -0.190 -0.223 10.41 +Na 1.081e+00 + Na+ 1.081e+00 7.714e-01 0.034 -0.113 -0.147 0.20 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.03 1.50 H2O + Halite -1.60 -0.02 1.58 NaCl + Sylvite -1.00 -0.10 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 33. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.600e+00 2.600e+00 + K 1.300e+00 1.300e+00 + Na 1.301e+00 1.301e+00 + +----------------------------Description of solution---------------------------- + + pH = 10.905 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 211128 + Density (g/cm³) = 1.09847 + Volume (L) = 1.06778 + Viscosity (mPa s) = 1.01157 + Activity of water = 0.914 + Ionic strength (mol/kgw) = 2.601e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.300e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.331e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.96297 + Density of water = 0.99704 + Total H = 1.110111e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.300e-03 7.425e-04 -2.886 -3.129 -0.243 0.22 + H+ 8.945e-12 1.246e-11 -11.048 -10.905 0.144 0.00 + H2O 5.551e+01 9.137e-01 1.744 -0.039 0.000 18.07 +Cl 2.600e+00 + Cl- 2.600e+00 1.481e+00 0.415 0.171 -0.244 19.45 +K 1.300e+00 + K+ 1.300e+00 7.813e-01 0.114 -0.107 -0.221 10.61 +Na 1.301e+00 + Na+ 1.301e+00 9.620e-01 0.114 -0.017 -0.131 0.35 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.54 -0.04 1.50 H2O + Halite -1.43 0.15 1.58 NaCl + Sylvite -0.84 0.06 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 34. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.040e+00 3.040e+00 + K 1.520e+00 1.520e+00 + Na 1.522e+00 1.522e+00 + +----------------------------Description of solution---------------------------- + + pH = 10.978 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 235929 + Density (g/cm³) = 1.11356 + Volume (L) = 1.07958 + Viscosity (mPa s) = 1.04059 + Activity of water = 0.898 + Ionic strength (mol/kgw) = 3.042e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.520e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.363e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.98053 + Density of water = 0.99704 + Total H = 1.110109e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.520e-03 8.634e-04 -2.818 -3.064 -0.246 0.82 + H+ 6.597e-12 1.053e-11 -11.181 -10.978 0.203 0.00 + H2O 5.551e+01 8.981e-01 1.744 -0.047 0.000 18.07 +Cl 3.040e+00 + Cl- 3.040e+00 1.733e+00 0.483 0.239 -0.244 19.56 +K 1.520e+00 + K+ 1.520e+00 9.225e-01 0.182 -0.035 -0.217 10.81 +Na 1.522e+00 + Na+ 1.522e+00 1.172e+00 0.182 0.069 -0.113 0.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.55 -0.05 1.50 H2O + Halite -1.27 0.31 1.58 NaCl + Sylvite -0.70 0.20 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 35. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.480e+00 3.480e+00 + K 1.740e+00 1.740e+00 + Na 1.742e+00 1.742e+00 + +----------------------------Description of solution---------------------------- + + pH = 11.043 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 258056 + Density (g/cm³) = 1.12813 + Volume (L) = 1.09158 + Viscosity (mPa s) = 1.07235 + Activity of water = 0.882 + Ionic strength (mol/kgw) = 3.482e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.740e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.392e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 0.99916 + Density of water = 0.99704 + Total H = 1.110107e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.740e-03 9.858e-04 -2.759 -3.006 -0.247 1.42 + H+ 4.943e-12 9.058e-12 -11.306 -11.043 0.263 0.00 + H2O 5.551e+01 8.822e-01 1.744 -0.054 0.000 18.07 +Cl 3.480e+00 + Cl- 3.480e+00 1.993e+00 0.542 0.299 -0.242 19.65 +K 1.740e+00 + K+ 1.740e+00 1.071e+00 0.241 0.030 -0.211 11.01 +Na 1.742e+00 + Na+ 1.742e+00 1.405e+00 0.241 0.148 -0.093 0.62 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.56 -0.05 1.50 H2O + Halite -1.13 0.45 1.58 NaCl + Sylvite -0.57 0.33 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 36. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.920e+00 3.920e+00 + K 1.960e+00 1.960e+00 + Na 1.962e+00 1.962e+00 + +----------------------------Description of solution---------------------------- + + pH = 11.103 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 277628 + Density (g/cm³) = 1.14219 + Volume (L) = 1.10376 + Viscosity (mPa s) = 1.10691 + Activity of water = 0.866 + Ionic strength (mol/kgw) = 3.922e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.960e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.415e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 1.01868 + Density of water = 0.99704 + Total H = 1.110105e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.960e-03 1.110e-03 -2.708 -2.955 -0.247 2.01 + H+ 3.749e-12 7.897e-12 -11.426 -11.103 0.324 0.00 + H2O 5.551e+01 8.659e-01 1.744 -0.063 0.000 18.07 +Cl 3.920e+00 + Cl- 3.920e+00 2.261e+00 0.593 0.354 -0.239 19.74 +K 1.960e+00 + K+ 1.960e+00 1.227e+00 0.292 0.089 -0.203 11.21 +Na 1.962e+00 + Na+ 1.962e+00 1.663e+00 0.293 0.221 -0.072 0.75 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.57 -0.06 1.50 H2O + Halite -1.01 0.58 1.58 NaCl + Sylvite -0.46 0.44 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 37. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.360e+00 4.360e+00 + K 2.180e+00 2.180e+00 + Na 2.182e+00 2.182e+00 + +----------------------------Description of solution---------------------------- + + pH = 11.158 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 294773 + Density (g/cm³) = 1.15577 + Volume (L) = 1.11612 + Viscosity (mPa s) = 1.14430 + Activity of water = 0.849 + Ionic strength (mol/kgw) = 4.362e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.180e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.425e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 1.03892 + Density of water = 0.99704 + Total H = 1.110103e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.180e-03 1.236e-03 -2.662 -2.908 -0.247 2.59 + H+ 2.872e-12 6.957e-12 -11.542 -11.158 0.384 0.00 + H2O 5.551e+01 8.493e-01 1.744 -0.071 0.000 18.07 +Cl 4.360e+00 + Cl- 4.360e+00 2.540e+00 0.640 0.405 -0.235 19.83 +K 2.180e+00 + K+ 2.180e+00 1.393e+00 0.338 0.144 -0.195 11.41 +Na 2.182e+00 + Na+ 2.182e+00 1.951e+00 0.339 0.290 -0.049 0.86 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.57 -0.07 1.50 H2O + Halite -0.89 0.70 1.58 NaCl + Sylvite -0.35 0.55 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 38. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.800e+00 4.800e+00 + K 2.400e+00 2.400e+00 + Na 2.403e+00 2.402e+00 + +----------------------------Description of solution---------------------------- + + pH = 11.209 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 309631 + Density (g/cm³) = 1.16887 + Volume (L) = 1.12865 + Viscosity (mPa s) = 1.18456 + Activity of water = 0.832 + Ionic strength (mol/kgw) = 4.803e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.400e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.417e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 1.05977 + Density of water = 0.99704 + Total H = 1.110100e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.400e-03 1.363e-03 -2.620 -2.865 -0.246 3.16 + H+ 2.219e-12 6.181e-12 -11.654 -11.209 0.445 0.00 + H2O 5.551e+01 8.324e-01 1.744 -0.080 0.000 18.07 +Cl 4.800e+00 + Cl- 4.800e+00 2.829e+00 0.681 0.452 -0.230 19.90 +K 2.400e+00 + K+ 2.400e+00 1.569e+00 0.380 0.196 -0.185 11.60 +Na 2.403e+00 + Na+ 2.403e+00 2.273e+00 0.381 0.357 -0.024 0.97 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.58 -0.08 1.50 H2O + Halite -0.77 0.81 1.58 NaCl + Sylvite -0.25 0.65 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 39. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.2002K0.2Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.20000 + Na 0.20020 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.240e+00 5.240e+00 + K 2.620e+00 2.620e+00 + Na 2.623e+00 2.623e+00 + +----------------------------Description of solution---------------------------- + + pH = 11.257 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 322346 + Density (g/cm³) = 1.18151 + Volume (L) = 1.14134 + Viscosity (mPa s) = 1.22771 + Activity of water = 0.815 + Ionic strength (mol/kgw) = 5.243e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.620e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.384e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 1.08114 + Density of water = 0.99704 + Total H = 1.110098e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.620e-03 1.492e-03 -2.582 -2.826 -0.244 3.74 + H+ 1.726e-12 5.530e-12 -11.763 -11.257 0.506 0.00 + H2O 5.551e+01 8.153e-01 1.744 -0.089 0.000 18.07 +Cl 5.240e+00 + Cl- 5.240e+00 3.129e+00 0.719 0.495 -0.224 19.98 +K 2.620e+00 + K+ 2.620e+00 1.755e+00 0.418 0.244 -0.174 11.79 +Na 2.623e+00 + Na+ 2.623e+00 2.633e+00 0.419 0.420 0.002 1.08 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.59 -0.09 1.50 H2O + Halite -0.67 0.92 1.58 NaCl + Sylvite -0.16 0.74 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 4. +------------------------------------ + + USE solution 1 + REACTION 1 + Na0.1K0.30075Cl0.4 1 + 10*1e-3 9*1e-2 9*0.1 11*1.1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.000e-04 4.000e-04 + K 3.008e-04 3.008e-04 + Na 1.000e-04 1.000e-04 + +----------------------------Description of solution---------------------------- + + pH = 7.869 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 56 + Density (g/cm³) = 0.99706 + Volume (L) = 1.00298 + Viscosity (mPa s) = 0.89012 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.008e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.512e-07 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Gamma iterations = 2 + Osmotic coefficient = 0.99246 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.651e-07 7.478e-07 -6.116 -6.126 -0.010 -4.12 + H+ 1.385e-08 1.354e-08 -7.859 -7.869 -0.010 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 4.000e-04 + Cl- 4.000e-04 3.909e-04 -3.398 -3.408 -0.010 18.06 +K 3.008e-04 + K+ 3.008e-04 2.939e-04 -3.522 -3.532 -0.010 9.00 +Na 1.000e-04 + Na+ 1.000e-04 9.774e-05 -4.000 -4.010 -0.010 -1.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -9.00 -7.42 1.58 NaCl + Sylvite -7.84 -6.94 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 2. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.000e-04 8.000e-04 + K 6.015e-04 6.015e-04 + Na 2.000e-04 2.000e-04 + +----------------------------Description of solution---------------------------- + + pH = 8.159 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 112 + Density (g/cm³) = 0.99708 + Volume (L) = 1.00299 + Viscosity (mPa s) = 0.89016 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 8.015e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.501e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 2 + Osmotic coefficient = 0.98950 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.508e-06 1.461e-06 -5.821 -5.835 -0.014 -4.11 + H+ 7.151e-09 6.928e-09 -8.146 -8.159 -0.014 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 8.000e-04 + Cl- 8.000e-04 7.747e-04 -3.097 -3.111 -0.014 18.07 +K 6.015e-04 + K+ 6.015e-04 5.825e-04 -3.221 -3.235 -0.014 9.01 +Na 2.000e-04 + Na+ 2.000e-04 1.937e-04 -3.699 -3.713 -0.014 -1.48 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -8.41 -6.82 1.58 NaCl + Sylvite -7.25 -6.35 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 3. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.200e-03 1.200e-03 + K 9.023e-04 9.023e-04 + Na 3.000e-04 3.000e-04 + +----------------------------Description of solution---------------------------- + + pH = 8.331 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 168 + Density (g/cm³) = 0.99710 + Volume (L) = 1.00300 + Viscosity (mPa s) = 0.89020 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.202e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.251e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.98729 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.256e-06 2.170e-06 -5.647 -5.664 -0.017 -4.10 + H+ 4.847e-09 4.664e-09 -8.315 -8.331 -0.017 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 1.200e-03 + Cl- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 18.08 +K 9.023e-04 + K+ 9.023e-04 8.678e-04 -3.045 -3.062 -0.017 9.01 +Na 3.000e-04 + Na+ 3.000e-04 2.886e-04 -3.523 -3.540 -0.017 -1.47 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -8.06 -6.48 1.58 NaCl + Sylvite -6.90 -6.00 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 4. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.600e-03 1.600e-03 + K 1.203e-03 1.203e-03 + Na 4.000e-04 4.000e-04 + +----------------------------Description of solution---------------------------- + + pH = 8.453 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 224 + Density (g/cm³) = 0.99712 + Volume (L) = 1.00300 + Viscosity (mPa s) = 0.89023 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.603e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.001e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.98547 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.005e-06 2.874e-06 -5.522 -5.541 -0.019 -4.10 + H+ 3.680e-09 3.521e-09 -8.434 -8.453 -0.019 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 1.600e-03 + Cl- 1.600e-03 1.530e-03 -2.796 -2.815 -0.019 18.08 +K 1.203e-03 + K+ 1.203e-03 1.150e-03 -2.920 -2.939 -0.019 9.02 +Na 4.000e-04 + Na+ 4.000e-04 3.826e-04 -3.398 -3.417 -0.019 -1.47 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.81 -6.23 1.58 NaCl + Sylvite -6.66 -5.75 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 5. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.000e-03 2.000e-03 + K 1.504e-03 1.504e-03 + Na 5.000e-04 5.000e-04 + +----------------------------Description of solution---------------------------- + + pH = 8.548 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 279 + Density (g/cm³) = 0.99714 + Volume (L) = 1.00301 + Viscosity (mPa s) = 0.89025 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.004e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.751e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.98390 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.754e-06 3.573e-06 -5.425 -5.447 -0.021 -4.09 + H+ 2.974e-09 2.833e-09 -8.527 -8.548 -0.021 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 2.000e-03 + Cl- 2.000e-03 1.903e-03 -2.699 -2.721 -0.022 18.09 +K 1.504e-03 + K+ 1.504e-03 1.431e-03 -2.823 -2.844 -0.022 9.02 +Na 5.000e-04 + Na+ 5.000e-04 4.759e-04 -3.301 -3.322 -0.021 -1.46 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.62 -6.04 1.58 NaCl + Sylvite -6.47 -5.56 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 6. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.400e-03 2.400e-03 + K 1.805e-03 1.805e-03 + Na 6.000e-04 6.000e-04 + +----------------------------Description of solution---------------------------- + + pH = 8.625 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 334 + Density (g/cm³) = 0.99715 + Volume (L) = 1.00302 + Viscosity (mPa s) = 0.89027 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.405e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.501e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.98250 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.504e-06 4.268e-06 -5.346 -5.370 -0.023 -4.09 + H+ 2.501e-09 2.372e-09 -8.602 -8.625 -0.023 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 2.400e-03 + Cl- 2.400e-03 2.273e-03 -2.620 -2.643 -0.024 18.09 +K 1.805e-03 + K+ 1.805e-03 1.709e-03 -2.744 -2.767 -0.024 9.02 +Na 6.000e-04 + Na+ 6.000e-04 5.686e-04 -3.222 -3.245 -0.023 -1.45 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.47 -5.89 1.58 NaCl + Sylvite -6.31 -5.41 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 7. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.800e-03 2.800e-03 + K 2.105e-03 2.105e-03 + Na 7.000e-04 7.000e-04 + +----------------------------Description of solution---------------------------- + + pH = 8.690 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 389 + Density (g/cm³) = 0.99717 + Volume (L) = 1.00303 + Viscosity (mPa s) = 0.89030 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.805e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.251e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.98124 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 5.253e-06 4.958e-06 -5.280 -5.305 -0.025 -4.09 + H+ 2.161e-09 2.041e-09 -8.665 -8.690 -0.025 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 2.800e-03 + Cl- 2.800e-03 2.641e-03 -2.553 -2.578 -0.025 18.09 +K 2.105e-03 + K+ 2.105e-03 1.986e-03 -2.677 -2.702 -0.025 9.03 +Na 7.000e-04 + Na+ 7.000e-04 6.607e-04 -3.155 -3.180 -0.025 -1.45 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.34 -5.76 1.58 NaCl + Sylvite -6.18 -5.28 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 8. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.200e-03 3.200e-03 + K 2.406e-03 2.406e-03 + Na 8.000e-04 8.000e-04 + +----------------------------Description of solution---------------------------- + + pH = 8.746 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 444 + Density (g/cm³) = 0.99719 + Volume (L) = 1.00304 + Viscosity (mPa s) = 0.89032 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.206e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.001e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.98008 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.003e-06 5.645e-06 -5.222 -5.248 -0.027 -4.08 + H+ 1.905e-09 1.793e-09 -8.720 -8.746 -0.026 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 3.200e-03 + Cl- 3.200e-03 3.007e-03 -2.495 -2.522 -0.027 18.10 +K 2.406e-03 + K+ 2.406e-03 2.261e-03 -2.619 -2.646 -0.027 9.03 +Na 8.000e-04 + Na+ 8.000e-04 7.523e-04 -3.097 -3.124 -0.027 -1.44 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.23 -5.65 1.58 NaCl + Sylvite -6.07 -5.17 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 9. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.600e-03 3.600e-03 + K 2.707e-03 2.707e-03 + Na 9.000e-04 9.000e-04 + +----------------------------Description of solution---------------------------- + + pH = 8.796 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 498 + Density (g/cm³) = 0.99721 + Volume (L) = 1.00305 + Viscosity (mPa s) = 0.89034 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.607e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.751e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.97900 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.753e-06 6.328e-06 -5.171 -5.199 -0.028 -4.08 + H+ 1.705e-09 1.599e-09 -8.768 -8.796 -0.028 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 3.600e-03 + Cl- 3.600e-03 3.372e-03 -2.444 -2.472 -0.028 18.10 +K 2.707e-03 + K+ 2.707e-03 2.535e-03 -2.568 -2.596 -0.028 9.03 +Na 9.000e-04 + Na+ 9.000e-04 8.435e-04 -3.046 -3.074 -0.028 -1.44 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.13 -5.55 1.58 NaCl + Sylvite -5.97 -5.07 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 10. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.000e-03 4.000e-03 + K 3.008e-03 3.008e-03 + Na 1.000e-03 1.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 8.840 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 553 + Density (g/cm³) = 0.99723 + Volume (L) = 1.00306 + Viscosity (mPa s) = 0.89035 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.008e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.501e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.97800 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.503e-06 7.008e-06 -5.125 -5.154 -0.030 -4.07 + H+ 1.544e-09 1.444e-09 -8.811 -8.840 -0.029 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 4.000e-03 + Cl- 4.000e-03 3.734e-03 -2.398 -2.428 -0.030 18.10 +K 3.008e-03 + K+ 3.008e-03 2.808e-03 -2.522 -2.552 -0.030 9.04 +Na 1.000e-03 + Na+ 1.000e-03 9.342e-04 -3.000 -3.030 -0.030 -1.43 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.04 -5.46 1.58 NaCl + Sylvite -5.88 -4.98 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 11. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.000e-03 8.000e-03 + K 6.015e-03 6.015e-03 + Na 2.000e-03 2.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 9.131 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1090 + Density (g/cm³) = 0.99741 + Volume (L) = 1.00316 + Viscosity (mPa s) = 0.89051 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 8.015e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.500e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 2 + Osmotic coefficient = 0.97033 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.500e-05 1.367e-05 -4.824 -4.864 -0.040 -4.05 + H+ 8.107e-10 7.404e-10 -9.091 -9.131 -0.039 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 +Cl 8.000e-03 + Cl- 8.000e-03 7.279e-03 -2.097 -2.138 -0.041 18.13 +K 6.015e-03 + K+ 6.015e-03 5.474e-03 -2.221 -2.262 -0.041 9.06 +Na 2.000e-03 + Na+ 2.000e-03 1.822e-03 -2.699 -2.739 -0.040 -1.39 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -6.46 -4.88 1.58 NaCl + Sylvite -5.30 -4.40 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 12. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.200e-02 1.200e-02 + K 9.023e-03 9.023e-03 + Na 3.000e-03 3.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 9.299 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1617 + Density (g/cm³) = 0.99759 + Volume (L) = 1.00326 + Viscosity (mPa s) = 0.89063 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.202e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.250e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.96494 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.250e-05 2.013e-05 -4.648 -4.696 -0.048 -4.02 + H+ 5.596e-10 5.025e-10 -9.252 -9.299 -0.047 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 +Cl 1.200e-02 + Cl- 1.200e-02 1.072e-02 -1.921 -1.970 -0.049 18.15 +K 9.023e-03 + K+ 9.023e-03 8.061e-03 -2.045 -2.094 -0.049 9.08 +Na 3.000e-03 + Na+ 3.000e-03 2.685e-03 -2.523 -2.571 -0.048 -1.37 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -6.12 -4.54 1.58 NaCl + Sylvite -4.96 -4.06 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 13. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.600e-02 1.600e-02 + K 1.203e-02 1.203e-02 + Na 4.000e-03 4.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 9.418 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 2138 + Density (g/cm³) = 0.99778 + Volume (L) = 1.00336 + Viscosity (mPa s) = 0.89074 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 1.603e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.000e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.96070 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.000e-05 2.646e-05 -4.523 -4.577 -0.055 -4.00 + H+ 4.315e-10 3.824e-10 -9.365 -9.418 -0.053 0.00 + H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.07 +Cl 1.600e-02 + Cl- 1.600e-02 1.408e-02 -1.796 -1.852 -0.056 18.16 +K 1.203e-02 + K+ 1.203e-02 1.059e-02 -1.920 -1.975 -0.055 9.09 +Na 4.000e-03 + Na+ 4.000e-03 3.529e-03 -2.398 -2.452 -0.054 -1.34 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.89 -4.30 1.58 NaCl + Sylvite -4.73 -3.83 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 14. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.000e-02 2.000e-02 + K 1.504e-02 1.504e-02 + Na 5.000e-03 5.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 9.509 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 2653 + Density (g/cm³) = 0.99796 + Volume (L) = 1.00346 + Viscosity (mPa s) = 0.89084 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.004e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.750e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.95719 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.750e-05 3.267e-05 -4.426 -4.486 -0.060 -3.98 + H+ 3.533e-10 3.096e-10 -9.452 -9.509 -0.057 0.00 + H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.07 +Cl 2.000e-02 + Cl- 2.000e-02 1.737e-02 -1.699 -1.760 -0.061 18.18 +K 1.504e-02 + K+ 1.504e-02 1.307e-02 -1.823 -1.884 -0.061 9.10 +Na 5.000e-03 + Na+ 5.000e-03 4.358e-03 -2.301 -2.361 -0.060 -1.32 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.70 -4.12 1.58 NaCl + Sylvite -4.55 -3.64 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 15. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.400e-02 2.400e-02 + K 1.805e-02 1.805e-02 + Na 6.000e-03 6.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 9.584 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 3163 + Density (g/cm³) = 0.99814 + Volume (L) = 1.00356 + Viscosity (mPa s) = 0.89094 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.405e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.500e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.95418 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.500e-05 3.879e-05 -4.347 -4.411 -0.065 -3.97 + H+ 3.004e-10 2.607e-10 -9.522 -9.584 -0.061 0.00 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.07 +Cl 2.400e-02 + Cl- 2.400e-02 2.061e-02 -1.620 -1.686 -0.066 18.19 +K 1.805e-02 + K+ 1.805e-02 1.551e-02 -1.744 -1.809 -0.066 9.11 +Na 6.000e-03 + Na+ 6.000e-03 5.174e-03 -2.222 -2.286 -0.064 -1.30 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.55 -3.97 1.58 NaCl + Sylvite -4.40 -3.50 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 16. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.800e-02 2.800e-02 + K 2.105e-02 2.105e-02 + Na 7.000e-03 7.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 9.647 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 3668 + Density (g/cm³) = 0.99833 + Volume (L) = 1.00366 + Viscosity (mPa s) = 0.89102 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.805e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.250e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.95154 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 5.250e-05 4.482e-05 -4.280 -4.349 -0.069 -3.95 + H+ 2.620e-10 2.256e-10 -9.582 -9.647 -0.065 0.00 + H2O 5.551e+01 9.990e-01 1.744 -0.000 0.000 18.07 +Cl 2.800e-02 + Cl- 2.800e-02 2.381e-02 -1.553 -1.623 -0.070 18.20 +K 2.105e-02 + K+ 2.105e-02 1.792e-02 -1.677 -1.747 -0.070 9.12 +Na 7.000e-03 + Na+ 7.000e-03 5.980e-03 -2.155 -2.223 -0.068 -1.29 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.43 -3.85 1.58 NaCl + Sylvite -4.27 -3.37 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 17. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.200e-02 3.200e-02 + K 2.406e-02 2.406e-02 + Na 8.000e-03 8.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 9.701 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 4170 + Density (g/cm³) = 0.99851 + Volume (L) = 1.00376 + Viscosity (mPa s) = 0.89111 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 3.206e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.000e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.94919 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.000e-05 5.079e-05 -4.222 -4.294 -0.072 -3.93 + H+ 2.329e-10 1.991e-10 -9.633 -9.701 -0.068 0.00 + H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000 18.07 +Cl 3.200e-02 + Cl- 3.200e-02 2.696e-02 -1.495 -1.569 -0.074 18.21 +K 2.406e-02 + K+ 2.406e-02 2.029e-02 -1.619 -1.693 -0.074 9.13 +Na 8.000e-03 + Na+ 8.000e-03 6.777e-03 -2.097 -2.169 -0.072 -1.27 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.32 -3.74 1.58 NaCl + Sylvite -4.16 -3.26 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 18. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.600e-02 3.600e-02 + K 2.707e-02 2.707e-02 + Na 9.000e-03 9.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 9.749 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 4669 + Density (g/cm³) = 0.99869 + Volume (L) = 1.00386 + Viscosity (mPa s) = 0.89119 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 3.607e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.750e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.94707 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.750e-05 5.669e-05 -4.171 -4.246 -0.076 -3.92 + H+ 2.101e-10 1.783e-10 -9.678 -9.749 -0.071 0.00 + H2O 5.551e+01 9.988e-01 1.744 -0.001 0.000 18.07 +Cl 3.600e-02 + Cl- 3.600e-02 3.008e-02 -1.444 -1.522 -0.078 18.22 +K 2.707e-02 + K+ 2.707e-02 2.264e-02 -1.568 -1.645 -0.078 9.14 +Na 9.000e-03 + Na+ 9.000e-03 7.565e-03 -2.046 -2.121 -0.075 -1.26 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.22 -3.64 1.58 NaCl + Sylvite -4.07 -3.17 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 19. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.000e-02 4.000e-02 + K 3.008e-02 3.008e-02 + Na 1.000e-02 1.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 9.791 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 5164 + Density (g/cm³) = 0.99887 + Volume (L) = 1.00396 + Viscosity (mPa s) = 0.89127 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 4.008e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.500e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.218e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.94515 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.500e-05 6.254e-05 -4.125 -4.204 -0.079 -3.91 + H+ 1.915e-10 1.616e-10 -9.718 -9.791 -0.074 0.00 + H2O 5.551e+01 9.986e-01 1.744 -0.001 0.000 18.07 +Cl 4.000e-02 + Cl- 4.000e-02 3.317e-02 -1.398 -1.479 -0.081 18.23 +K 3.008e-02 + K+ 3.008e-02 2.497e-02 -1.522 -1.603 -0.081 9.15 +Na 1.000e-02 + Na+ 1.000e-02 8.346e-03 -2.000 -2.079 -0.079 -1.24 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.14 -3.56 1.58 NaCl + Sylvite -3.98 -3.08 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 20. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.000e-02 8.000e-02 + K 6.015e-02 6.015e-02 + Na 2.000e-02 2.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 10.071 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9984 + Density (g/cm³) = 1.00069 + Volume (L) = 1.00496 + Viscosity (mPa s) = 0.89198 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 8.015e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.500e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.218e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 + Gamma iterations = 3 + Osmotic coefficient = 0.93205 + Density of water = 0.99704 + Total H = 1.110123e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.500e-04 1.187e-04 -3.824 -3.925 -0.102 -3.78 + H+ 1.049e-10 8.502e-11 -9.979 -10.071 -0.091 0.00 + H2O 5.551e+01 9.973e-01 1.744 -0.001 0.000 18.07 +Cl 8.000e-02 + Cl- 8.000e-02 6.268e-02 -1.097 -1.203 -0.106 18.31 +K 6.015e-02 + K+ 6.015e-02 4.722e-02 -1.221 -1.326 -0.105 9.21 +Na 2.000e-02 + Na+ 2.000e-02 1.586e-02 -1.699 -1.800 -0.101 -1.13 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -4.58 -3.00 1.58 NaCl + Sylvite -3.43 -2.53 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 21. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.200e-01 1.200e-01 + K 9.023e-02 9.023e-02 + Na 3.000e-02 3.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 10.233 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 14635 + Density (g/cm³) = 1.00249 + Volume (L) = 1.00597 + Viscosity (mPa s) = 0.89261 + Activity of water = 0.996 + Ionic strength (mol/kgw) = 1.202e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.250e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.218e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.92441 + Density of water = 0.99704 + Total H = 1.110122e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.250e-04 1.722e-04 -3.648 -3.764 -0.116 -3.68 + H+ 7.384e-11 5.853e-11 -10.132 -10.233 -0.101 0.00 + H2O 5.551e+01 9.960e-01 1.744 -0.002 0.000 18.07 +Cl 1.200e-01 + Cl- 1.200e-01 9.055e-02 -0.921 -1.043 -0.122 18.37 +K 9.023e-02 + K+ 9.023e-02 6.827e-02 -1.045 -1.166 -0.121 9.26 +Na 3.000e-02 + Na+ 3.000e-02 2.303e-02 -1.523 -1.638 -0.115 -1.05 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Halite -4.26 -2.68 1.58 NaCl + Sylvite -3.11 -2.21 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 22. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.600e-01 1.600e-01 + K 1.203e-01 1.203e-01 + Na 4.000e-02 4.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 10.347 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 19169 + Density (g/cm³) = 1.00428 + Volume (L) = 1.00699 + Viscosity (mPa s) = 0.89322 + Activity of water = 0.995 + Ionic strength (mol/kgw) = 1.603e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.000e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.218e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.91925 + Density of water = 0.99704 + Total H = 1.110121e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.000e-04 2.241e-04 -3.523 -3.650 -0.127 -3.59 + H+ 5.745e-11 4.493e-11 -10.241 -10.347 -0.107 0.00 + H2O 5.551e+01 9.947e-01 1.744 -0.002 0.000 18.07 +Cl 1.600e-01 + Cl- 1.600e-01 1.173e-01 -0.796 -0.931 -0.135 18.42 +K 1.203e-01 + K+ 1.203e-01 8.853e-02 -0.920 -1.053 -0.133 9.31 +Na 4.000e-02 + Na+ 4.000e-02 2.998e-02 -1.398 -1.523 -0.125 -0.99 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -4.04 -2.45 1.58 NaCl + Sylvite -2.88 -1.98 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 23. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.000e-01 2.000e-01 + K 1.504e-01 1.504e-01 + Na 5.000e-02 5.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 10.436 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 23612 + Density (g/cm³) = 1.00606 + Volume (L) = 1.00801 + Viscosity (mPa s) = 0.89381 + Activity of water = 0.993 + Ionic strength (mol/kgw) = 2.004e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.750e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.218e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.91552 + Density of water = 0.99704 + Total H = 1.110121e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.750e-04 2.747e-04 -3.426 -3.561 -0.135 -3.50 + H+ 4.718e-11 3.660e-11 -10.326 -10.436 -0.110 0.00 + H2O 5.551e+01 9.934e-01 1.744 -0.003 0.000 18.07 +Cl 2.000e-01 + Cl- 2.000e-01 1.433e-01 -0.699 -0.844 -0.145 18.46 +K 1.504e-01 + K+ 1.504e-01 1.082e-01 -0.823 -0.966 -0.143 9.34 +Na 5.000e-02 + Na+ 5.000e-02 3.678e-02 -1.301 -1.434 -0.133 -0.93 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.86 -2.28 1.58 NaCl + Sylvite -2.71 -1.81 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 24. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.400e-01 2.400e-01 + K 1.805e-01 1.805e-01 + Na 6.000e-02 6.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 10.509 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 27981 + Density (g/cm³) = 1.00784 + Volume (L) = 1.00903 + Viscosity (mPa s) = 0.89440 + Activity of water = 0.992 + Ionic strength (mol/kgw) = 2.405e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.500e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.218e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.91270 + Density of water = 0.99704 + Total H = 1.110120e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.500e-04 3.245e-04 -3.347 -3.489 -0.142 -3.41 + H+ 4.009e-11 3.095e-11 -10.397 -10.509 -0.112 0.00 + H2O 5.551e+01 9.921e-01 1.744 -0.003 0.000 18.07 +Cl 2.400e-01 + Cl- 2.400e-01 1.687e-01 -0.620 -0.773 -0.153 18.50 +K 1.805e-01 + K+ 1.805e-01 1.275e-01 -0.744 -0.895 -0.151 9.38 +Na 6.000e-02 + Na+ 6.000e-02 4.348e-02 -1.222 -1.362 -0.140 -0.88 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.72 -2.13 1.58 NaCl + Sylvite -2.57 -1.67 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 25. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.800e-01 2.800e-01 + K 2.105e-01 2.105e-01 + Na 7.000e-02 7.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 10.571 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 32287 + Density (g/cm³) = 1.00960 + Volume (L) = 1.01007 + Viscosity (mPa s) = 0.89499 + Activity of water = 0.991 + Ionic strength (mol/kgw) = 2.805e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.250e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.218e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.91052 + Density of water = 0.99704 + Total H = 1.110119e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 5.250e-04 3.735e-04 -3.280 -3.428 -0.148 -3.33 + H+ 3.486e-11 2.685e-11 -10.458 -10.571 -0.113 0.00 + H2O 5.551e+01 9.908e-01 1.744 -0.004 0.000 18.07 +Cl 2.800e-01 + Cl- 2.800e-01 1.936e-01 -0.553 -0.713 -0.160 18.53 +K 2.105e-01 + K+ 2.105e-01 1.463e-01 -0.677 -0.835 -0.158 9.41 +Na 7.000e-02 + Na+ 7.000e-02 5.010e-02 -1.155 -1.300 -0.145 -0.83 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.59 -2.01 1.58 NaCl + Sylvite -2.45 -1.55 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 26. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.200e-01 3.200e-01 + K 2.406e-01 2.406e-01 + Na 8.000e-02 8.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 10.625 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 36538 + Density (g/cm³) = 1.01136 + Volume (L) = 1.01110 + Viscosity (mPa s) = 0.89559 + Activity of water = 0.990 + Ionic strength (mol/kgw) = 3.206e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.000e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.218e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 0.90882 + Density of water = 0.99704 + Total H = 1.110118e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.000e-04 4.220e-04 -3.222 -3.375 -0.153 -3.25 + H+ 3.082e-11 2.373e-11 -10.511 -10.625 -0.114 0.00 + H2O 5.551e+01 9.896e-01 1.744 -0.005 0.000 18.07 +Cl 3.200e-01 + Cl- 3.200e-01 2.181e-01 -0.495 -0.661 -0.166 18.57 +K 2.406e-01 + K+ 2.406e-01 1.649e-01 -0.619 -0.783 -0.164 9.44 +Na 8.000e-02 + Na+ 8.000e-02 5.665e-02 -1.097 -1.247 -0.150 -0.79 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.49 -1.91 1.58 NaCl + Sylvite -2.35 -1.44 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 27. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.600e-01 3.600e-01 + K 2.707e-01 2.707e-01 + Na 9.000e-02 9.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 10.672 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 40738 + Density (g/cm³) = 1.01311 + Volume (L) = 1.01214 + Viscosity (mPa s) = 0.89619 + Activity of water = 0.988 + Ionic strength (mol/kgw) = 3.607e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.750e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.218e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 0.90747 + Density of water = 0.99704 + Total H = 1.110118e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.750e-04 4.701e-04 -3.171 -3.328 -0.157 -3.18 + H+ 2.761e-11 2.128e-11 -10.559 -10.672 -0.113 0.00 + H2O 5.551e+01 9.883e-01 1.744 -0.005 0.000 18.07 +Cl 3.600e-01 + Cl- 3.600e-01 2.423e-01 -0.444 -0.616 -0.172 18.60 +K 2.707e-01 + K+ 2.707e-01 1.833e-01 -0.568 -0.737 -0.169 9.47 +Na 9.000e-02 + Na+ 9.000e-02 6.315e-02 -1.046 -1.200 -0.154 -0.75 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Halite -3.40 -1.82 1.58 NaCl + Sylvite -2.25 -1.35 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 28. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.000e-01 4.000e-01 + K 3.008e-01 3.008e-01 + Na 1.000e-01 1.000e-01 + +----------------------------Description of solution---------------------------- + + pH = 10.715 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 44893 + Density (g/cm³) = 1.01486 + Volume (L) = 1.01318 + Viscosity (mPa s) = 0.89681 + Activity of water = 0.987 + Ionic strength (mol/kgw) = 4.008e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.500e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.218e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 0.90640 + Density of water = 0.99704 + Total H = 1.110117e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.500e-04 5.178e-04 -3.125 -3.286 -0.161 -3.10 + H+ 2.498e-11 1.929e-11 -10.602 -10.715 -0.112 0.00 + H2O 5.551e+01 9.870e-01 1.744 -0.006 0.000 18.07 +Cl 4.000e-01 + Cl- 4.000e-01 2.661e-01 -0.398 -0.575 -0.177 18.62 +K 3.008e-01 + K+ 3.008e-01 2.014e-01 -0.522 -0.696 -0.174 9.49 +Na 1.000e-01 + Na+ 1.000e-01 6.962e-02 -1.000 -1.157 -0.157 -0.71 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Halite -3.31 -1.73 1.58 NaCl + Sylvite -2.17 -1.27 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 29. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.400e-01 8.400e-01 + K 6.316e-01 6.316e-01 + Na 2.100e-01 2.100e-01 + +----------------------------Description of solution---------------------------- + + pH = 11.020 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 88231 + Density (g/cm³) = 1.03360 + Volume (L) = 1.02487 + Viscosity (mPa s) = 0.90437 + Activity of water = 0.973 + Ionic strength (mol/kgw) = 8.416e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.575e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.255e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 + Gamma iterations = 3 + Osmotic coefficient = 0.90419 + Density of water = 0.99704 + Total H = 1.110109e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.575e-03 1.030e-03 -2.803 -2.987 -0.184 -2.36 + H+ 1.162e-11 9.559e-12 -10.935 -11.020 -0.085 0.00 + H2O 5.551e+01 9.730e-01 1.744 -0.012 0.000 18.07 +Cl 8.400e-01 + Cl- 8.400e-01 5.163e-01 -0.076 -0.287 -0.211 18.87 +K 6.316e-01 + K+ 6.316e-01 3.925e-01 -0.200 -0.406 -0.207 9.76 +Na 2.100e-01 + Na+ 2.100e-01 1.399e-01 -0.678 -0.854 -0.176 -0.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.72 -1.14 1.58 NaCl + Sylvite -1.59 -0.69 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 30. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.280e+00 1.280e+00 + K 9.624e-01 9.624e-01 + Na 3.200e-01 3.200e-01 + +----------------------------Description of solution---------------------------- + + pH = 11.200 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 128108 + Density (g/cm³) = 1.05159 + Volume (L) = 1.03687 + Viscosity (mPa s) = 0.91375 + Activity of water = 0.959 + Ionic strength (mol/kgw) = 1.282e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.400e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.312e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.90966 + Density of water = 0.99704 + Total H = 1.110100e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.400e-03 1.539e-03 -2.620 -2.813 -0.193 -1.67 + H+ 6.977e-12 6.305e-12 -11.156 -11.200 -0.044 0.00 + H2O 5.551e+01 9.588e-01 1.744 -0.018 0.000 18.07 +Cl 1.280e+00 + Cl- 1.280e+00 7.565e-01 0.107 -0.121 -0.228 19.06 +K 9.624e-01 + K+ 9.624e-01 5.773e-01 -0.017 -0.239 -0.222 9.99 +Na 3.200e-01 + Na+ 3.200e-01 2.113e-01 -0.495 -0.675 -0.180 -0.16 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.02 1.50 H2O + Halite -2.38 -0.80 1.58 NaCl + Sylvite -1.26 -0.36 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 31. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.720e+00 1.720e+00 + K 1.293e+00 1.293e+00 + Na 4.300e-01 4.300e-01 + +----------------------------Description of solution---------------------------- + + pH = 11.333 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 164977 + Density (g/cm³) = 1.06889 + Volume (L) = 1.04915 + Viscosity (mPa s) = 0.92513 + Activity of water = 0.945 + Ionic strength (mol/kgw) = 1.723e+00 + Mass of water (kg) = 9.999e-01 + Total alkalinity (eq/kg) = 3.225e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.393e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.91865 + Density of water = 0.99704 + Total H = 1.110092e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.225e-03 2.058e-03 -2.491 -2.687 -0.195 -1.02 + H+ 4.624e-12 4.646e-12 -11.335 -11.333 0.002 0.00 + H2O 5.551e+01 9.446e-01 1.744 -0.025 0.000 18.07 +Cl 1.720e+00 + Cl- 1.720e+00 9.949e-01 0.236 -0.002 -0.238 19.21 +K 1.293e+00 + K+ 1.293e+00 7.620e-01 0.112 -0.118 -0.230 10.20 +Na 4.300e-01 + Na+ 4.300e-01 2.861e-01 -0.367 -0.544 -0.177 0.03 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.02 1.50 H2O + Halite -2.13 -0.55 1.58 NaCl + Sylvite -1.02 -0.12 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 32. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.160e+00 2.160e+00 + K 1.624e+00 1.624e+00 + Na 5.400e-01 5.400e-01 + +----------------------------Description of solution---------------------------- + + pH = 11.440 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 198982 + Density (g/cm³) = 1.08553 + Volume (L) = 1.06168 + Viscosity (mPa s) = 0.93859 + Activity of water = 0.930 + Ionic strength (mol/kgw) = 2.164e+00 + Mass of water (kg) = 9.999e-01 + Total alkalinity (eq/kg) = 4.050e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.501e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.92983 + Density of water = 0.99704 + Total H = 1.110084e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.050e-03 2.592e-03 -2.393 -2.586 -0.194 -0.39 + H+ 3.231e-12 3.632e-12 -11.491 -11.440 0.051 0.00 + H2O 5.551e+01 9.301e-01 1.744 -0.031 0.000 18.07 +Cl 2.160e+00 + Cl- 2.160e+00 1.236e+00 0.334 0.092 -0.243 19.34 +K 1.624e+00 + K+ 1.624e+00 9.500e-01 0.211 -0.022 -0.233 10.41 +Na 5.400e-01 + Na+ 5.400e-01 3.655e-01 -0.268 -0.437 -0.170 0.20 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.03 1.50 H2O + Halite -1.93 -0.35 1.58 NaCl + Sylvite -0.83 0.07 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 33. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.600e+00 2.600e+00 + K 1.955e+00 1.955e+00 + Na 6.501e-01 6.500e-01 + +----------------------------Description of solution---------------------------- + + pH = 11.531 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 230197 + Density (g/cm³) = 1.10155 + Volume (L) = 1.07444 + Viscosity (mPa s) = 0.95419 + Activity of water = 0.915 + Ionic strength (mol/kgw) = 2.605e+00 + Mass of water (kg) = 9.999e-01 + Total alkalinity (eq/kg) = 4.875e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.643e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.94257 + Density of water = 0.99704 + Total H = 1.110076e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.875e-03 3.147e-03 -2.312 -2.502 -0.190 0.22 + H+ 2.335e-12 2.944e-12 -11.632 -11.531 0.101 0.00 + H2O 5.551e+01 9.153e-01 1.744 -0.038 0.000 18.07 +Cl 2.600e+00 + Cl- 2.600e+00 1.481e+00 0.415 0.171 -0.244 19.45 +K 1.955e+00 + K+ 1.955e+00 1.143e+00 0.291 0.058 -0.233 10.62 +Na 6.501e-01 + Na+ 6.501e-01 4.507e-01 -0.187 -0.346 -0.159 0.35 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.54 -0.04 1.50 H2O + Halite -1.76 -0.18 1.58 NaCl + Sylvite -0.67 0.23 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 34. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.040e+00 3.040e+00 + K 2.286e+00 2.286e+00 + Na 7.601e-01 7.600e-01 + +----------------------------Description of solution---------------------------- + + pH = 11.611 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 258678 + Density (g/cm³) = 1.11696 + Volume (L) = 1.08743 + Viscosity (mPa s) = 0.97195 + Activity of water = 0.900 + Ionic strength (mol/kgw) = 3.046e+00 + Mass of water (kg) = 9.999e-01 + Total alkalinity (eq/kg) = 5.701e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.822e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.95646 + Density of water = 0.99704 + Total H = 1.110067e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 5.701e-03 3.725e-03 -2.244 -2.429 -0.185 0.83 + H+ 1.726e-12 2.446e-12 -11.763 -11.611 0.152 0.00 + H2O 5.551e+01 9.004e-01 1.744 -0.046 0.000 18.07 +Cl 3.040e+00 + Cl- 3.040e+00 1.733e+00 0.483 0.239 -0.244 19.56 +K 2.286e+00 + K+ 2.286e+00 1.344e+00 0.359 0.128 -0.231 10.82 +Na 7.601e-01 + Na+ 7.601e-01 5.426e-01 -0.119 -0.265 -0.146 0.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.55 -0.05 1.50 H2O + Halite -1.61 -0.03 1.58 NaCl + Sylvite -0.53 0.37 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 35. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.480e+00 3.480e+00 + K 2.617e+00 2.617e+00 + Na 8.701e-01 8.700e-01 + +----------------------------Description of solution---------------------------- + + pH = 11.684 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 284488 + Density (g/cm³) = 1.13179 + Volume (L) = 1.10062 + Viscosity (mPa s) = 0.99190 + Activity of water = 0.885 + Ionic strength (mol/kgw) = 3.487e+00 + Mass of water (kg) = 9.999e-01 + Total alkalinity (eq/kg) = 6.526e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.047e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 0.97124 + Density of water = 0.99704 + Total H = 1.110059e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.526e-03 4.329e-03 -2.185 -2.364 -0.178 1.42 + H+ 1.298e-12 2.069e-12 -11.887 -11.684 0.203 0.00 + H2O 5.551e+01 8.851e-01 1.744 -0.053 0.000 18.07 +Cl 3.480e+00 + Cl- 3.480e+00 1.993e+00 0.542 0.299 -0.242 19.65 +K 2.617e+00 + K+ 2.617e+00 1.552e+00 0.418 0.191 -0.227 11.02 +Na 8.701e-01 + Na+ 8.701e-01 6.423e-01 -0.060 -0.192 -0.132 0.63 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.56 -0.05 1.50 H2O + Halite -1.47 0.11 1.58 NaCl + Sylvite -0.41 0.49 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 36. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.921e+00 3.920e+00 + K 2.948e+00 2.947e+00 + Na 9.801e-01 9.800e-01 + +----------------------------Description of solution---------------------------- + + pH = 11.751 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 307702 + Density (g/cm³) = 1.14606 + Volume (L) = 1.11402 + Viscosity (mPa s) = 1.01406 + Activity of water = 0.870 + Ionic strength (mol/kgw) = 3.928e+00 + Mass of water (kg) = 9.999e-01 + Total alkalinity (eq/kg) = 7.351e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.324e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 0.98670 + Density of water = 0.99704 + Total H = 1.110051e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.351e-03 4.961e-03 -2.134 -2.304 -0.171 2.01 + H+ 9.897e-13 1.774e-12 -12.005 -11.751 0.254 0.00 + H2O 5.551e+01 8.697e-01 1.744 -0.061 0.000 18.07 +Cl 3.921e+00 + Cl- 3.921e+00 2.262e+00 0.593 0.354 -0.239 19.74 +K 2.948e+00 + K+ 2.948e+00 1.770e+00 0.469 0.248 -0.222 11.21 +Na 9.801e-01 + Na+ 9.801e-01 7.507e-01 -0.009 -0.125 -0.116 0.75 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.56 -0.06 1.50 H2O + Halite -1.35 0.23 1.58 NaCl + Sylvite -0.30 0.60 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 37. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.361e+00 4.360e+00 + K 3.279e+00 3.278e+00 + Na 1.090e+00 1.090e+00 + +----------------------------Description of solution---------------------------- + + pH = 11.813 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 328407 + Density (g/cm³) = 1.15978 + Volume (L) = 1.12763 + Viscosity (mPa s) = 1.03846 + Activity of water = 0.854 + Ionic strength (mol/kgw) = 4.369e+00 + Mass of water (kg) = 9.999e-01 + Total alkalinity (eq/kg) = 8.176e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.660e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 1.00269 + Density of water = 0.99704 + Total H = 1.110043e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 8.176e-03 5.622e-03 -2.087 -2.250 -0.163 2.60 + H+ 7.629e-13 1.537e-12 -12.118 -11.813 0.304 0.00 + H2O 5.551e+01 8.540e-01 1.744 -0.069 0.000 18.07 +Cl 4.361e+00 + Cl- 4.361e+00 2.541e+00 0.640 0.405 -0.235 19.83 +K 3.279e+00 + K+ 3.279e+00 1.998e+00 0.516 0.301 -0.215 11.41 +Na 1.090e+00 + Na+ 1.090e+00 8.689e-01 0.037 -0.061 -0.099 0.86 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.57 -0.07 1.50 H2O + Halite -1.24 0.34 1.58 NaCl + Sylvite -0.20 0.71 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 38. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.801e+00 4.800e+00 + K 3.610e+00 3.609e+00 + Na 1.200e+00 1.200e+00 + +----------------------------Description of solution---------------------------- + + pH = 11.872 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 346704 + Density (g/cm³) = 1.17298 + Volume (L) = 1.14142 + Viscosity (mPa s) = 1.06510 + Activity of water = 0.838 + Ionic strength (mol/kgw) = 4.810e+00 + Mass of water (kg) = 9.998e-01 + Total alkalinity (eq/kg) = 9.001e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.063e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 1.01909 + Density of water = 0.99704 + Total H = 1.110034e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 9.001e-03 6.314e-03 -2.046 -2.200 -0.154 3.17 + H+ 5.938e-13 1.344e-12 -12.226 -11.872 0.355 0.00 + H2O 5.551e+01 8.381e-01 1.744 -0.077 0.000 18.07 +Cl 4.801e+00 + Cl- 4.801e+00 2.830e+00 0.681 0.452 -0.230 19.90 +K 3.610e+00 + K+ 3.610e+00 2.237e+00 0.557 0.350 -0.208 11.60 +Na 1.200e+00 + Na+ 1.200e+00 9.979e-01 0.079 -0.001 -0.080 0.98 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.58 -0.08 1.50 H2O + Halite -1.13 0.45 1.58 NaCl + Sylvite -0.10 0.80 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 39. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.1K0.30075Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.30075 + Na 0.10000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.241e+00 5.240e+00 + K 3.941e+00 3.940e+00 + Na 1.310e+00 1.310e+00 + +----------------------------Description of solution---------------------------- + + pH = 11.927 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 362705 + Density (g/cm³) = 1.18566 + Volume (L) = 1.15541 + Viscosity (mPa s) = 1.09400 + Activity of water = 0.822 + Ionic strength (mol/kgw) = 5.251e+00 + Mass of water (kg) = 9.998e-01 + Total alkalinity (eq/kg) = 9.827e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.544e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 1.03581 + Density of water = 0.99704 + Total H = 1.110026e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 9.827e-03 7.037e-03 -2.008 -2.153 -0.145 3.75 + H+ 4.659e-13 1.182e-12 -12.332 -11.927 0.404 0.00 + H2O 5.551e+01 8.220e-01 1.744 -0.085 0.000 18.07 +Cl 5.241e+00 + Cl- 5.241e+00 3.130e+00 0.719 0.496 -0.224 19.98 +K 3.941e+00 + K+ 3.941e+00 2.487e+00 0.596 0.396 -0.200 11.80 +Na 1.310e+00 + Na+ 1.310e+00 1.139e+00 0.117 0.057 -0.061 1.08 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.59 -0.09 1.50 H2O + Halite -1.03 0.55 1.58 NaCl + Sylvite -0.01 0.89 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 5. +------------------------------------ + + USE solution 1 + REACTION 1 + Na0.0K0.4Cl0.4 1 + 10*1e-3 9*1e-2 9*0.1 11*1.1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.000e-04 4.000e-04 + K 4.000e-04 4.000e-04 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 58 + Density (g/cm³) = 0.99706 + Volume (L) = 1.00298 + Viscosity (mPa s) = 0.89011 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.001e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4 + Gamma iterations = 2 + Osmotic coefficient = 0.99246 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.035e-07 1.012e-07 -6.985 -6.995 -0.010 -4.12 + H+ 1.023e-07 1.000e-07 -6.990 -7.000 -0.010 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 4.000e-04 + Cl- 4.000e-04 3.909e-04 -3.398 -3.408 -0.010 18.06 +K 4.000e-04 + K+ 4.000e-04 3.909e-04 -3.398 -3.408 -0.010 9.00 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -7.72 -6.82 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 2. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.000e-04 8.000e-04 + K 8.000e-04 8.000e-04 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 117 + Density (g/cm³) = 0.99708 + Volume (L) = 1.00299 + Viscosity (mPa s) = 0.89014 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 8.001e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 2 + Osmotic coefficient = 0.98949 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.045e-07 1.012e-07 -6.981 -6.995 -0.014 -4.11 + H+ 1.032e-07 1.000e-07 -6.986 -7.000 -0.014 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 8.000e-04 + Cl- 8.000e-04 7.747e-04 -3.097 -3.111 -0.014 18.07 +K 8.000e-04 + K+ 8.000e-04 7.747e-04 -3.097 -3.111 -0.014 9.01 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -7.12 -6.22 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 3. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.200e-03 1.200e-03 + K 1.200e-03 1.200e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 175 + Density (g/cm³) = 0.99710 + Volume (L) = 1.00300 + Viscosity (mPa s) = 0.89016 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.200e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.98728 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.052e-07 1.012e-07 -6.978 -6.995 -0.017 -4.10 + H+ 1.040e-07 1.000e-07 -6.983 -7.000 -0.017 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 1.200e-03 + Cl- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 18.08 +K 1.200e-03 + K+ 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 9.01 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -6.78 -5.88 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 4. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.600e-03 1.600e-03 + K 1.600e-03 1.600e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 232 + Density (g/cm³) = 0.99712 + Volume (L) = 1.00301 + Viscosity (mPa s) = 0.89018 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.600e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.98546 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.058e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10 + H+ 1.045e-07 1.000e-07 -6.981 -7.000 -0.019 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 1.600e-03 + Cl- 1.600e-03 1.530e-03 -2.796 -2.815 -0.019 18.08 +K 1.600e-03 + K+ 1.600e-03 1.530e-03 -2.796 -2.815 -0.019 9.02 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -6.53 -5.63 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 5. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.000e-03 2.000e-03 + K 2.000e-03 2.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 290 + Density (g/cm³) = 0.99714 + Volume (L) = 1.00302 + Viscosity (mPa s) = 0.89020 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.000e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.98388 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.063e-07 1.012e-07 -6.974 -6.995 -0.021 -4.09 + H+ 1.051e-07 1.000e-07 -6.979 -7.000 -0.021 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 2.000e-03 + Cl- 2.000e-03 1.903e-03 -2.699 -2.721 -0.022 18.09 +K 2.000e-03 + K+ 2.000e-03 1.903e-03 -2.699 -2.721 -0.022 9.02 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -6.34 -5.44 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 6. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.400e-03 2.400e-03 + K 2.400e-03 2.400e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 347 + Density (g/cm³) = 0.99716 + Volume (L) = 1.00303 + Viscosity (mPa s) = 0.89021 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.400e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.98247 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.067e-07 1.012e-07 -6.972 -6.995 -0.023 -4.09 + H+ 1.055e-07 1.000e-07 -6.977 -7.000 -0.023 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 2.400e-03 + Cl- 2.400e-03 2.273e-03 -2.620 -2.643 -0.024 18.09 +K 2.400e-03 + K+ 2.400e-03 2.273e-03 -2.620 -2.643 -0.024 9.02 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -6.19 -5.29 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 7. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.800e-03 2.800e-03 + K 2.800e-03 2.800e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 404 + Density (g/cm³) = 0.99718 + Volume (L) = 1.00304 + Viscosity (mPa s) = 0.89023 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.800e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.98120 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.071e-07 1.012e-07 -6.970 -6.995 -0.025 -4.09 + H+ 1.059e-07 1.001e-07 -6.975 -7.000 -0.025 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 2.800e-03 + Cl- 2.800e-03 2.642e-03 -2.553 -2.578 -0.025 18.09 +K 2.800e-03 + K+ 2.800e-03 2.642e-03 -2.553 -2.578 -0.025 9.03 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -6.06 -5.16 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 8. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.200e-03 3.200e-03 + K 3.200e-03 3.200e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 461 + Density (g/cm³) = 0.99719 + Volume (L) = 1.00305 + Viscosity (mPa s) = 0.89024 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.200e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.98004 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.075e-07 1.011e-07 -6.968 -6.995 -0.027 -4.08 + H+ 1.063e-07 1.001e-07 -6.973 -7.000 -0.026 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 3.200e-03 + Cl- 3.200e-03 3.008e-03 -2.495 -2.522 -0.027 18.10 +K 3.200e-03 + K+ 3.200e-03 3.008e-03 -2.495 -2.522 -0.027 9.03 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -5.94 -5.04 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 9. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.600e-03 3.600e-03 + K 3.600e-03 3.600e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 517 + Density (g/cm³) = 0.99721 + Volume (L) = 1.00306 + Viscosity (mPa s) = 0.89025 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.600e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.97896 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.079e-07 1.011e-07 -6.967 -6.995 -0.028 -4.08 + H+ 1.067e-07 1.001e-07 -6.972 -7.000 -0.028 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 3.600e-03 + Cl- 3.600e-03 3.372e-03 -2.444 -2.472 -0.028 18.10 +K 3.600e-03 + K+ 3.600e-03 3.372e-03 -2.444 -2.472 -0.028 9.03 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -5.85 -4.94 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 10. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.000e-03 4.000e-03 + K 4.000e-03 4.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 574 + Density (g/cm³) = 0.99723 + Volume (L) = 1.00307 + Viscosity (mPa s) = 0.89026 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.000e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.97794 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.082e-07 1.011e-07 -6.966 -6.995 -0.029 -4.07 + H+ 1.070e-07 1.001e-07 -6.971 -7.000 -0.029 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 4.000e-03 + Cl- 4.000e-03 3.734e-03 -2.398 -2.428 -0.030 18.10 +K 4.000e-03 + K+ 4.000e-03 3.734e-03 -2.398 -2.428 -0.030 9.04 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -5.76 -4.86 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 11. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.000e-03 8.000e-03 + K 8.000e-03 8.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1132 + Density (g/cm³) = 0.99742 + Volume (L) = 1.00318 + Viscosity (mPa s) = 0.89032 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 8.000e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 2 + Osmotic coefficient = 0.97022 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.109e-07 1.011e-07 -6.955 -6.995 -0.040 -4.05 + H+ 1.097e-07 1.001e-07 -6.960 -7.000 -0.040 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 +Cl 8.000e-03 + Cl- 8.000e-03 7.280e-03 -2.097 -2.138 -0.041 18.13 +K 8.000e-03 + K+ 8.000e-03 7.280e-03 -2.097 -2.138 -0.041 9.06 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -5.18 -4.28 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 12. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.200e-02 1.200e-02 + K 1.200e-02 1.200e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.999 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1680 + Density (g/cm³) = 0.99761 + Volume (L) = 1.00329 + Viscosity (mPa s) = 0.89036 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.200e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.96477 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.128e-07 1.010e-07 -6.948 -6.996 -0.048 -4.02 + H+ 1.116e-07 1.001e-07 -6.952 -6.999 -0.047 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 +Cl 1.200e-02 + Cl- 1.200e-02 1.072e-02 -1.921 -1.970 -0.049 18.15 +K 1.200e-02 + K+ 1.200e-02 1.072e-02 -1.921 -1.970 -0.049 9.08 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -4.84 -3.94 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 13. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.600e-02 1.600e-02 + K 1.600e-02 1.600e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.999 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 2222 + Density (g/cm³) = 0.99780 + Volume (L) = 1.00340 + Viscosity (mPa s) = 0.89039 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 1.600e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.96047 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.143e-07 1.010e-07 -6.942 -6.996 -0.054 -4.00 + H+ 1.131e-07 1.002e-07 -6.946 -6.999 -0.053 0.00 + H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.07 +Cl 1.600e-02 + Cl- 1.600e-02 1.408e-02 -1.796 -1.851 -0.056 18.16 +K 1.600e-02 + K+ 1.600e-02 1.408e-02 -1.796 -1.851 -0.056 9.09 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -4.60 -3.70 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 14. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.000e-02 2.000e-02 + K 2.000e-02 2.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.999 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 2757 + Density (g/cm³) = 0.99799 + Volume (L) = 1.00351 + Viscosity (mPa s) = 0.89041 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.000e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.95690 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.157e-07 1.009e-07 -6.937 -6.996 -0.059 -3.98 + H+ 1.144e-07 1.002e-07 -6.941 -6.999 -0.058 0.00 + H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.07 +Cl 2.000e-02 + Cl- 2.000e-02 1.737e-02 -1.699 -1.760 -0.061 18.18 +K 2.000e-02 + K+ 2.000e-02 1.737e-02 -1.699 -1.760 -0.061 9.10 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -4.42 -3.52 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 15. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.400e-02 2.400e-02 + K 2.400e-02 2.400e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.999 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 3288 + Density (g/cm³) = 0.99817 + Volume (L) = 1.00362 + Viscosity (mPa s) = 0.89042 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.400e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.95383 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.168e-07 1.009e-07 -6.933 -6.996 -0.064 -3.97 + H+ 1.156e-07 1.002e-07 -6.937 -6.999 -0.062 0.00 + H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.07 +Cl 2.400e-02 + Cl- 2.400e-02 2.062e-02 -1.620 -1.686 -0.066 18.19 +K 2.400e-02 + K+ 2.400e-02 2.062e-02 -1.620 -1.686 -0.066 9.11 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -4.27 -3.37 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 16. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.800e-02 2.800e-02 + K 2.800e-02 2.800e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.999 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 3814 + Density (g/cm³) = 0.99836 + Volume (L) = 1.00373 + Viscosity (mPa s) = 0.89042 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.800e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 2 + Osmotic coefficient = 0.95114 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.178e-07 1.008e-07 -6.929 -6.996 -0.068 -3.95 + H+ 1.166e-07 1.003e-07 -6.933 -6.999 -0.066 0.00 + H2O 5.551e+01 9.990e-01 1.744 -0.000 0.000 18.07 +Cl 2.800e-02 + Cl- 2.800e-02 2.381e-02 -1.553 -1.623 -0.070 18.20 +K 2.800e-02 + K+ 2.800e-02 2.381e-02 -1.553 -1.623 -0.070 9.12 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -4.15 -3.25 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 17. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.200e-02 3.200e-02 + K 3.200e-02 3.200e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.999 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 4337 + Density (g/cm³) = 0.99855 + Volume (L) = 1.00384 + Viscosity (mPa s) = 0.89042 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 3.200e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.94874 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.188e-07 1.008e-07 -6.925 -6.997 -0.071 -3.93 + H+ 1.175e-07 1.003e-07 -6.930 -6.999 -0.069 0.00 + H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000 18.07 +Cl 3.200e-02 + Cl- 3.200e-02 2.697e-02 -1.495 -1.569 -0.074 18.21 +K 3.200e-02 + K+ 3.200e-02 2.697e-02 -1.495 -1.569 -0.074 9.13 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -4.04 -3.14 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 18. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.600e-02 3.600e-02 + K 3.600e-02 3.600e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.999 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 4856 + Density (g/cm³) = 0.99874 + Volume (L) = 1.00395 + Viscosity (mPa s) = 0.89042 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 3.600e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.94657 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.196e-07 1.008e-07 -6.922 -6.997 -0.074 -3.92 + H+ 1.184e-07 1.003e-07 -6.927 -6.999 -0.072 0.00 + H2O 5.551e+01 9.988e-01 1.744 -0.001 0.000 18.07 +Cl 3.600e-02 + Cl- 3.600e-02 3.009e-02 -1.444 -1.522 -0.078 18.22 +K 3.600e-02 + K+ 3.600e-02 3.009e-02 -1.444 -1.522 -0.078 9.14 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -3.94 -3.04 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 19. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.000e-02 4.000e-02 + K 4.000e-02 4.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.998 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 5371 + Density (g/cm³) = 0.99893 + Volume (L) = 1.00406 + Viscosity (mPa s) = 0.89042 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 4.000e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Gamma iterations = 2 + Osmotic coefficient = 0.94460 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.204e-07 1.007e-07 -6.919 -6.997 -0.077 -3.91 + H+ 1.192e-07 1.004e-07 -6.924 -6.998 -0.075 0.00 + H2O 5.551e+01 9.986e-01 1.744 -0.001 0.000 18.07 +Cl 4.000e-02 + Cl- 4.000e-02 3.317e-02 -1.398 -1.479 -0.081 18.23 +K 4.000e-02 + K+ 4.000e-02 3.317e-02 -1.398 -1.479 -0.081 9.15 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -3.86 -2.96 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 20. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.000e-02 8.000e-02 + K 8.000e-02 8.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.997 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 10397 + Density (g/cm³) = 1.00079 + Volume (L) = 1.00517 + Viscosity (mPa s) = 0.89031 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 8.000e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 + Gamma iterations = 3 + Osmotic coefficient = 0.93103 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.259e-07 1.003e-07 -6.900 -6.999 -0.099 -3.78 + H+ 1.247e-07 1.007e-07 -6.904 -6.997 -0.093 0.00 + H2O 5.551e+01 9.973e-01 1.744 -0.001 0.000 18.07 +Cl 8.000e-02 + Cl- 8.000e-02 6.269e-02 -1.097 -1.203 -0.106 18.31 +K 8.000e-02 + K+ 8.000e-02 6.269e-02 -1.097 -1.203 -0.106 9.21 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -3.31 -2.41 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 21. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.200e-01 1.200e-01 + K 1.200e-01 1.200e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.996 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 15254 + Density (g/cm³) = 1.00265 + Volume (L) = 1.00628 + Viscosity (mPa s) = 0.89014 + Activity of water = 0.996 + Ionic strength (mol/kgw) = 1.200e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.92298 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.292e-07 9.985e-08 -6.889 -7.001 -0.112 -3.68 + H+ 1.280e-07 1.010e-07 -6.893 -6.996 -0.103 0.00 + H2O 5.551e+01 9.960e-01 1.744 -0.002 0.000 18.07 +Cl 1.200e-01 + Cl- 1.200e-01 9.056e-02 -0.921 -1.043 -0.122 18.37 +K 1.200e-01 + K+ 1.200e-01 9.056e-02 -0.921 -1.043 -0.122 9.26 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.50 -0.00 1.50 H2O + Sylvite -2.99 -2.09 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 22. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.600e-01 1.600e-01 + K 1.600e-01 1.600e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.995 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 19996 + Density (g/cm³) = 1.00449 + Volume (L) = 1.00740 + Viscosity (mPa s) = 0.88995 + Activity of water = 0.995 + Ionic strength (mol/kgw) = 1.600e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.91746 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.315e-07 9.942e-08 -6.881 -7.003 -0.122 -3.59 + H+ 1.303e-07 1.013e-07 -6.885 -6.995 -0.110 0.00 + H2O 5.551e+01 9.947e-01 1.744 -0.002 0.000 18.07 +Cl 1.600e-01 + Cl- 1.600e-01 1.174e-01 -0.796 -0.930 -0.135 18.42 +K 1.600e-01 + K+ 1.600e-01 1.174e-01 -0.796 -0.930 -0.135 9.31 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Sylvite -2.76 -1.86 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 23. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.000e-01 2.000e-01 + K 2.000e-01 2.000e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.993 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 24650 + Density (g/cm³) = 1.00633 + Volume (L) = 1.00853 + Viscosity (mPa s) = 0.88974 + Activity of water = 0.993 + Ionic strength (mol/kgw) = 2.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.91339 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.332e-07 9.899e-08 -6.875 -7.004 -0.129 -3.50 + H+ 1.320e-07 1.016e-07 -6.879 -6.993 -0.114 0.00 + H2O 5.551e+01 9.934e-01 1.744 -0.003 0.000 18.07 +Cl 2.000e-01 + Cl- 2.000e-01 1.434e-01 -0.699 -0.844 -0.145 18.46 +K 2.000e-01 + K+ 2.000e-01 1.434e-01 -0.699 -0.844 -0.145 9.34 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Sylvite -2.59 -1.69 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 24. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.400e-01 2.400e-01 + K 2.400e-01 2.400e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.992 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 29233 + Density (g/cm³) = 1.00816 + Volume (L) = 1.00966 + Viscosity (mPa s) = 0.88954 + Activity of water = 0.992 + Ionic strength (mol/kgw) = 2.400e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.91025 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.344e-07 9.856e-08 -6.871 -7.006 -0.135 -3.41 + H+ 1.332e-07 1.019e-07 -6.875 -6.992 -0.116 0.00 + H2O 5.551e+01 9.922e-01 1.744 -0.003 0.000 18.07 +Cl 2.400e-01 + Cl- 2.400e-01 1.688e-01 -0.620 -0.773 -0.153 18.50 +K 2.400e-01 + K+ 2.400e-01 1.688e-01 -0.620 -0.773 -0.153 9.38 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Sylvite -2.45 -1.55 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 25. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.800e-01 2.800e-01 + K 2.800e-01 2.800e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.991 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 33755 + Density (g/cm³) = 1.00998 + Volume (L) = 1.01079 + Viscosity (mPa s) = 0.88935 + Activity of water = 0.991 + Ionic strength (mol/kgw) = 2.800e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.90777 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.353e-07 9.814e-08 -6.869 -7.008 -0.140 -3.33 + H+ 1.341e-07 1.022e-07 -6.872 -6.991 -0.118 0.00 + H2O 5.551e+01 9.909e-01 1.744 -0.004 0.000 18.07 +Cl 2.800e-01 + Cl- 2.800e-01 1.937e-01 -0.553 -0.713 -0.160 18.53 +K 2.800e-01 + K+ 2.800e-01 1.937e-01 -0.553 -0.713 -0.160 9.41 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Sylvite -2.33 -1.43 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 26. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.200e-01 3.200e-01 + K 3.200e-01 3.200e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 38224 + Density (g/cm³) = 1.01179 + Volume (L) = 1.01193 + Viscosity (mPa s) = 0.88916 + Activity of water = 0.990 + Ionic strength (mol/kgw) = 3.200e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 0.90578 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.360e-07 9.771e-08 -6.866 -7.010 -0.144 -3.26 + H+ 1.348e-07 1.025e-07 -6.870 -6.989 -0.119 0.00 + H2O 5.551e+01 9.896e-01 1.744 -0.005 0.000 18.07 +Cl 3.200e-01 + Cl- 3.200e-01 2.182e-01 -0.495 -0.661 -0.166 18.56 +K 3.200e-01 + K+ 3.200e-01 2.182e-01 -0.495 -0.661 -0.166 9.44 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.00 1.50 H2O + Sylvite -2.22 -1.32 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 27. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.600e-01 3.600e-01 + K 3.600e-01 3.600e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.988 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 42646 + Density (g/cm³) = 1.01359 + Volume (L) = 1.01307 + Viscosity (mPa s) = 0.88898 + Activity of water = 0.988 + Ionic strength (mol/kgw) = 3.600e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 0.90416 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.365e-07 9.729e-08 -6.865 -7.012 -0.147 -3.18 + H+ 1.352e-07 1.028e-07 -6.869 -6.988 -0.119 0.00 + H2O 5.551e+01 9.883e-01 1.744 -0.005 0.000 18.07 +Cl 3.600e-01 + Cl- 3.600e-01 2.423e-01 -0.444 -0.616 -0.172 18.60 +K 3.600e-01 + K+ 3.600e-01 2.423e-01 -0.444 -0.616 -0.172 9.47 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Sylvite -2.13 -1.23 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 28. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.000e-01 4.000e-01 + K 4.000e-01 4.000e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.987 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 47026 + Density (g/cm³) = 1.01539 + Volume (L) = 1.01421 + Viscosity (mPa s) = 0.88881 + Activity of water = 0.987 + Ionic strength (mol/kgw) = 4.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 0.90283 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.368e-07 9.687e-08 -6.864 -7.014 -0.150 -3.11 + H+ 1.356e-07 1.031e-07 -6.868 -6.987 -0.119 0.00 + H2O 5.551e+01 9.871e-01 1.744 -0.006 0.000 18.07 +Cl 4.000e-01 + Cl- 4.000e-01 2.662e-01 -0.398 -0.575 -0.177 18.62 +K 4.000e-01 + K+ 4.000e-01 2.662e-01 -0.398 -0.575 -0.177 9.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Sylvite -2.05 -1.15 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 29. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 8.400e-01 8.400e-01 + K 8.400e-01 8.400e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.972 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 92999 + Density (g/cm³) = 1.03467 + Volume (L) = 1.02701 + Viscosity (mPa s) = 0.88791 + Activity of water = 0.973 + Ionic strength (mol/kgw) = 8.400e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.212e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 + Gamma iterations = 3 + Osmotic coefficient = 0.89809 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.347e-07 9.237e-08 -6.870 -7.034 -0.164 -2.36 + H+ 1.335e-07 1.066e-07 -6.874 -6.972 -0.098 0.00 + H2O 5.551e+01 9.732e-01 1.744 -0.012 0.000 18.07 +Cl 8.400e-01 + Cl- 8.400e-01 5.164e-01 -0.076 -0.287 -0.211 18.87 +K 8.400e-01 + K+ 8.400e-01 5.164e-01 -0.076 -0.287 -0.211 9.76 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.51 -0.01 1.50 H2O + Sylvite -1.48 -0.57 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 30. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.280e+00 1.280e+00 + K 1.280e+00 1.280e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.958 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 135767 + Density (g/cm³) = 1.05315 + Volume (L) = 1.04014 + Viscosity (mPa s) = 0.88890 + Activity of water = 0.959 + Ionic strength (mol/kgw) = 1.280e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.205e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.90128 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.287e-07 8.814e-08 -6.891 -7.055 -0.164 -1.68 + H+ 1.274e-07 1.102e-07 -6.895 -6.958 -0.063 0.00 + H2O 5.551e+01 9.593e-01 1.744 -0.018 0.000 18.07 +Cl 1.280e+00 + Cl- 1.280e+00 7.566e-01 0.107 -0.121 -0.228 19.06 +K 1.280e+00 + K+ 1.280e+00 7.566e-01 0.107 -0.121 -0.228 9.99 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.52 -0.02 1.50 H2O + Sylvite -1.14 -0.24 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 31. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.720e+00 1.720e+00 + K 1.720e+00 1.720e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.944 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 175718 + Density (g/cm³) = 1.07088 + Volume (L) = 1.05355 + Viscosity (mPa s) = 0.89186 + Activity of water = 0.945 + Ionic strength (mol/kgw) = 1.720e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.196e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.90796 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.213e-07 8.420e-08 -6.916 -7.075 -0.159 -1.03 + H+ 1.201e-07 1.136e-07 -6.920 -6.944 -0.024 0.00 + H2O 5.551e+01 9.453e-01 1.744 -0.024 0.000 18.07 +Cl 1.720e+00 + Cl- 1.720e+00 9.949e-01 0.236 -0.002 -0.238 19.21 +K 1.720e+00 + K+ 1.720e+00 9.949e-01 0.236 -0.002 -0.238 10.20 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.02 1.50 H2O + Sylvite -0.91 -0.00 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 32. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.160e+00 2.160e+00 + K 2.160e+00 2.160e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.932 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 212950 + Density (g/cm³) = 1.08790 + Volume (L) = 1.06722 + Viscosity (mPa s) = 0.89678 + Activity of water = 0.931 + Ionic strength (mol/kgw) = 2.160e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.187e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.91677 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.137e-07 8.052e-08 -6.944 -7.094 -0.150 -0.40 + H+ 1.125e-07 1.170e-07 -6.949 -6.932 0.017 0.00 + H2O 5.551e+01 9.311e-01 1.744 -0.031 0.000 18.07 +Cl 2.160e+00 + Cl- 2.160e+00 1.236e+00 0.334 0.092 -0.243 19.34 +K 2.160e+00 + K+ 2.160e+00 1.236e+00 0.334 0.092 -0.243 10.41 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.53 -0.03 1.50 H2O + Sylvite -0.72 0.18 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 33. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 2.600e+00 2.600e+00 + K 2.600e+00 2.600e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.920 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 247490 + Density (g/cm³) = 1.10424 + Volume (L) = 1.08114 + Viscosity (mPa s) = 0.90364 + Activity of water = 0.917 + Ionic strength (mol/kgw) = 2.600e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.180e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.92703 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.061e-07 7.711e-08 -6.974 -7.113 -0.139 0.22 + H+ 1.049e-07 1.203e-07 -6.979 -6.920 0.060 0.00 + H2O 5.551e+01 9.168e-01 1.744 -0.038 0.000 18.07 +Cl 2.600e+00 + Cl- 2.600e+00 1.481e+00 0.415 0.171 -0.244 19.45 +K 2.600e+00 + K+ 2.600e+00 1.481e+00 0.415 0.171 -0.244 10.61 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.54 -0.04 1.50 H2O + Sylvite -0.56 0.34 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 34. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.040e+00 3.040e+00 + K 3.040e+00 3.040e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.908 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 279357 + Density (g/cm³) = 1.11991 + Volume (L) = 1.09530 + Viscosity (mPa s) = 0.91243 + Activity of water = 0.902 + Ionic strength (mol/kgw) = 3.040e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.182e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.93832 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 9.886e-08 7.393e-08 -7.005 -7.131 -0.126 0.82 + H+ 9.764e-08 1.235e-07 -7.010 -6.908 0.102 0.00 + H2O 5.551e+01 9.023e-01 1.744 -0.045 0.000 18.07 +Cl 3.040e+00 + Cl- 3.040e+00 1.733e+00 0.483 0.239 -0.244 19.56 +K 3.040e+00 + K+ 3.040e+00 1.733e+00 0.483 0.239 -0.244 10.81 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.55 -0.04 1.50 H2O + Sylvite -0.42 0.48 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 35. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.480e+00 3.480e+00 + K 3.480e+00 3.480e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.898 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 308575 + Density (g/cm³) = 1.13495 + Volume (L) = 1.10968 + Viscosity (mPa s) = 0.92312 + Activity of water = 0.888 + Ionic strength (mol/kgw) = 3.480e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.198e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 0.95037 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 9.196e-08 7.098e-08 -7.036 -7.149 -0.112 1.42 + H+ 9.074e-08 1.266e-07 -7.042 -6.898 0.145 0.00 + H2O 5.551e+01 8.877e-01 1.744 -0.052 0.000 18.07 +Cl 3.480e+00 + Cl- 3.480e+00 1.992e+00 0.542 0.299 -0.242 19.65 +K 3.480e+00 + K+ 3.480e+00 1.992e+00 0.542 0.299 -0.242 11.01 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.55 -0.05 1.50 H2O + Sylvite -0.30 0.60 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 36. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 3.920e+00 3.920e+00 + K 3.920e+00 3.920e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.888 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 335182 + Density (g/cm³) = 1.14938 + Volume (L) = 1.12430 + Viscosity (mPa s) = 0.93570 + Activity of water = 0.873 + Ionic strength (mol/kgw) = 3.920e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.236e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 0.96298 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 8.548e-08 6.824e-08 -7.068 -7.166 -0.098 2.00 + H+ 8.426e-08 1.295e-07 -7.074 -6.888 0.186 0.00 + H2O 5.551e+01 8.728e-01 1.744 -0.059 0.000 18.07 +Cl 3.920e+00 + Cl- 3.920e+00 2.261e+00 0.593 0.354 -0.239 19.74 +K 3.920e+00 + K+ 3.920e+00 2.261e+00 0.593 0.354 -0.239 11.21 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.56 -0.06 1.50 H2O + Sylvite -0.19 0.71 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 37. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.360e+00 4.360e+00 + K 4.360e+00 4.360e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.879 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 359234 + Density (g/cm³) = 1.16321 + Volume (L) = 1.13913 + Viscosity (mPa s) = 0.95015 + Activity of water = 0.858 + Ionic strength (mol/kgw) = 4.360e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.303e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 0.97600 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.945e-08 6.570e-08 -7.100 -7.182 -0.083 2.58 + H+ 7.823e-08 1.322e-07 -7.107 -6.879 0.228 0.00 + H2O 5.551e+01 8.579e-01 1.744 -0.067 0.000 18.07 +Cl 4.360e+00 + Cl- 4.360e+00 2.540e+00 0.639 0.405 -0.235 19.82 +K 4.360e+00 + K+ 4.360e+00 2.540e+00 0.639 0.405 -0.235 11.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.57 -0.07 1.50 H2O + Sylvite -0.09 0.81 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 38. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 4.800e+00 4.800e+00 + K 4.800e+00 4.800e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.871 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 380801 + Density (g/cm³) = 1.17646 + Volume (L) = 1.15418 + Viscosity (mPa s) = 0.96646 + Activity of water = 0.843 + Ionic strength (mol/kgw) = 4.800e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.411e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 0.98931 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.386e-08 6.334e-08 -7.132 -7.198 -0.067 3.16 + H+ 7.265e-08 1.347e-07 -7.139 -6.871 0.268 0.00 + H2O 5.551e+01 8.427e-01 1.744 -0.074 0.000 18.07 +Cl 4.800e+00 + Cl- 4.800e+00 2.829e+00 0.681 0.452 -0.230 19.90 +K 4.800e+00 + K+ 4.800e+00 2.829e+00 0.681 0.452 -0.230 11.60 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.58 -0.07 1.50 H2O + Sylvite 0.00 0.90 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 39. + +Using solution 1. +Using reaction 1. + +Reaction 1. + + 1.100e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na0.0K0.4Cl0.4 1.00000 + + Relative + Element moles + Cl 0.40000 + K 0.40000 + Na 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 5.240e+00 5.240e+00 + K 5.240e+00 5.240e+00 + +----------------------------Description of solution---------------------------- + + pH = 6.863 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 399967 + Density (g/cm³) = 1.18916 + Volume (L) = 1.16944 + Viscosity (mPa s) = 0.98460 + Activity of water = 0.828 + Ionic strength (mol/kgw) = 5.240e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.569e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Gamma iterations = 3 + Osmotic coefficient = 1.00282 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.870e-08 6.115e-08 -7.163 -7.214 -0.051 3.73 + H+ 6.749e-08 1.370e-07 -7.171 -6.863 0.307 0.00 + H2O 5.551e+01 8.275e-01 1.744 -0.082 0.000 18.07 +Cl 5.240e+00 + Cl- 5.240e+00 3.129e+00 0.719 0.495 -0.224 19.98 +K 5.240e+00 + K+ 5.240e+00 3.129e+00 0.719 0.495 -0.224 11.79 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2O(g) -1.59 -0.08 1.50 H2O + Sylvite 0.09 0.99 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 6. +------------------------------------ + diff --git a/mytest/xsoln_visc b/mytest/xsoln_visc new file mode 100644 index 000000000..a3dd0dd86 --- /dev/null +++ b/mytest/xsoln_visc @@ -0,0 +1,29 @@ +DATABASE ../database/phreeqc.dat +SELECTED_OUTPUT 101 + -file xsoln_visc_101.sel +USER_PUNCH 101 + -headings Mu SC + -start +10 PUNCH STR_F$(MU, 20, 12) +20 PUNCH STR_F$(VISCOS, 20, 10) + -end +SOLUTION 2 +pH 7 charge +#SAVE solution 2 +# when defining density_x = rho_0 * ..., return density_x in calc_dens(), and similar for viscos_x in viscosity() +# with calc_dens() && viscosity(NULL) in xsolution_save: +# tc_x = 25, density_x = 0.997, viscos_x = 0.8900, this->s_x(size = 5) +END + +USE solution 2 +REACTION 1; Na2SO4 0.10560138 +REACTION_TEMPERATURE + 197.55 +# xsolution_save has tc_x = 197.55, density_x = 0.997, viscos_x = 0.1928, this->s_x(size = 5) +END +USE solution 2 +REACTION 1; Na2SO4 0 +REACTION_TEMPERATURE + 25.00 +# xsolution_save has tc_x = 25, density_x = 0.881, viscos_x = 1.0202, this->s_x(size = 14) +END \ No newline at end of file diff --git a/mytest/xsoln_visc.out b/mytest/xsoln_visc.out new file mode 100644 index 000000000..ba3bb1909 --- /dev/null +++ b/mytest/xsoln_visc.out @@ -0,0 +1,292 @@ + Input file: xsoln_visc + Output file: xsoln_visc.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + CALCULATE_VALUES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + DATABASE ../database/phreeqc.dat + SELECTED_OUTPUT 101 + file xsoln_visc_101.sel + USER_PUNCH 101 + headings Mu SC + start + 10 PUNCH STR_F$(MU, 20, 12) + 20 PUNCH STR_F$(VISCOS, 20, 10) + end + SOLUTION 2 + pH 7 charge + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Pure water + +----------------------------Description of solution---------------------------- + + pH = 6.997 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 + Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89002 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.006e-07 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.040e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.040e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 2 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.006e-07 1.006e-07 -6.997 -6.997 -0.000 -4.14 + H+ 1.006e-07 1.006e-07 -6.997 -6.997 -0.000 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +H(0) 1.433e-25 + H2 7.166e-26 7.166e-26 -25.145 -25.145 0.000 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.090 -42.090 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.04 -25.14 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -39.20 -42.09 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + USE solution 2 + REACTION 1 + Na2SO4 0.10560138 + REACTION_TEMPERATURE + 197.55 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 2. +Using temperature 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na2SO4 0.10560 + + Relative + Element moles + Na 0.21120 + O 0.42241 + S 0.10560 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Na 2.112e-01 2.112e-01 + S 1.056e-01 1.056e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.528 Charge balance + pe = 3.712 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 198°C) = 58421 + Density (g/cm³) = 0.88100 + Volume (L) = 1.15210 + Viscosity (mPa s) = 0.14167 + Activity of water = 0.996 + Ionic strength (mol/kgw) = 1.427e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.908e-17 + Temperature (°C) = 197.55 + Pressure (atm) = 14.55 + Electrical balance (eq) = 3.407e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 8 + Total H = 1.110124e+02 + Total O = 5.592862e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.566e-05 1.601e-05 -4.591 -4.796 -0.205 -22.38 + H+ 4.056e-07 2.968e-07 -6.392 -6.528 -0.136 0.00 + H2O 5.551e+01 9.961e-01 1.744 -0.002 0.000 20.77 +H(0) 1.515e-24 + H2 7.577e-25 7.831e-25 -24.120 -24.106 0.014 28.55 +Na 2.112e-01 + Na+ 1.241e-01 8.150e-02 -0.906 -1.089 -0.183 1.73 + NaSO4- 8.706e-02 5.848e-02 -1.060 -1.233 -0.173 -3.57 + NaOH 1.253e-16 1.295e-16 -15.902 -15.888 0.014 (0) +O(0) 2.399e-09 + O2 1.200e-09 1.240e-09 -8.921 -8.907 0.014 39.03 +S(-2) 0.000e+00 + H2S 0.000e+00 0.000e+00 -72.945 -72.931 0.014 55.45 + HS- 0.000e+00 0.000e+00 -73.218 -73.423 -0.205 8.08 + S-2 0.000e+00 0.000e+00 -75.842 -76.561 -0.719 (0) + (H2S)2 0.000e+00 0.000e+00 -146.820 -146.805 0.014 -2.62 +S(6) 1.056e-01 + NaSO4- 8.706e-02 5.848e-02 -1.060 -1.233 -0.173 -3.57 + SO4-2 1.851e-02 3.486e-03 -1.732 -2.458 -0.725 -28.09 + HSO4- 2.526e-05 1.645e-05 -4.598 -4.784 -0.186 31.99 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(470 K, 15 atm) + + H2(g) -21.28 -24.11 -2.82 H2 + H2O(g) 1.13 -0.00 -1.13 H2O + H2S(g) -71.39 -79.95 -8.56 H2S + Mirabilite -3.39 -4.65 -1.27 Na2SO4:10H2O + O2(g) -6.02 -8.91 -2.88 O2 + Sulfur -54.77 -52.45 2.32 S + Thenardite -2.87 -4.64 -1.76 Na2SO4 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + USE solution 2 + REACTION 1 + Na2SO4 0 + REACTION_TEMPERATURE + 25.00 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 2. +Using temperature 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + Na2SO4 0.00000 + + Relative + Element moles + Na 0.00000 + O 0.00000 + S 0.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Pure water + +----------------------------Description of solution---------------------------- + + pH = 6.997 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 + Volume (L) = 1.00297 + Viscosity (mPa s) = 0.89002 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.006e-07 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.040e-17 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.040e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 0 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.006e-07 1.006e-07 -6.997 -6.997 -0.000 -4.14 + H+ 1.006e-07 1.006e-07 -6.997 -6.997 -0.000 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +H(0) 1.433e-25 + H2 7.166e-26 7.166e-26 -25.145 -25.145 0.000 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.090 -42.090 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.04 -25.14 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -39.20 -42.09 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 4. +------------------------------------ + diff --git a/mytest/xsoln_visc_101.sel b/mytest/xsoln_visc_101.sel new file mode 100644 index 000000000..79d9678dc --- /dev/null +++ b/mytest/xsoln_visc_101.sel @@ -0,0 +1,4 @@ + Mu SC + 0.000000100644 0.8900243335 + 0.142655241444 0.1416652808 + 0.000000100644 0.8900243335 diff --git a/src/Phreeqc.cpp b/src/Phreeqc.cpp index 817bfa262..f67a2be5b 100644 --- a/src/Phreeqc.cpp +++ b/src/Phreeqc.cpp @@ -583,7 +583,6 @@ void Phreeqc::init(void) solution_pe_x = 0; mu_x = 0; ah2o_x = 1.0; - density_x = 0; total_h_x = 0; total_o_x = 0; cb_x = 0; @@ -898,6 +897,7 @@ void Phreeqc::init(void) viscos = 0.0; viscos_0 = 0.0; viscos_0_25 = 0.0; + density_x = 0.0; rho_0 = 0.0; kappa_0 = 0.0; p_sat = 0.0; @@ -1714,6 +1714,7 @@ Phreeqc::InternalCopy(const Phreeqc* pSrc) viscos = pSrc->viscos; viscos_0 = pSrc->viscos_0; viscos_0_25 = pSrc->viscos_0_25; // viscosity of the solution, of pure water, of pure water at 25 C + density_x = pSrc->density_x; cell_pore_volume = pSrc->cell_pore_volume;; cell_porosity = pSrc->cell_porosity; cell_volume = pSrc->cell_volume; @@ -1722,9 +1723,6 @@ Phreeqc::InternalCopy(const Phreeqc* pSrc) sys_tot = pSrc->sys_tot; // solution properties V_solutes = pSrc->V_solutes; - viscos = pSrc->viscos; - viscos_0 = pSrc->viscos_0; - viscos_0_25 = pSrc->viscos_0_25; rho_0 = pSrc->rho_0; kappa_0 = pSrc->kappa_0; p_sat = pSrc->p_sat; diff --git a/src/Phreeqc.h b/src/Phreeqc.h index 5510379f7..7a1e7e9fe 100644 --- a/src/Phreeqc.h +++ b/src/Phreeqc.h @@ -283,7 +283,7 @@ class Phreeqc int sum_diffuse_layer(cxxSurfaceCharge* surface_charge_ptr1); int calc_all_donnan(void); int calc_init_donnan(void); - LDBLE calc_psi_avg(cxxSurfaceCharge * charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, std::vector &zcorr); + LDBLE calc_psi_avg(cxxSurfaceCharge * charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, LDBLE f_free, std::vector &zcorr); LDBLE g_function(LDBLE x_value); LDBLE midpnt(LDBLE x1, LDBLE x2, int n); void polint(LDBLE* xa, LDBLE* ya, int n, LDBLE xv, LDBLE* yv, @@ -555,6 +555,7 @@ class Phreeqc LDBLE calc_PR(std::vector phase_ptrs, LDBLE P, LDBLE TK, LDBLE V_m); LDBLE calc_PR(); int calc_vm(LDBLE tc, LDBLE pa); + LDBLE calc_vm0(const char *species_name, LDBLE tc, LDBLE pa, LDBLE mu); int clear(void); int convert_units(cxxSolution* solution_ptr); class unknown* find_surface_charge_unknown(std::string& str_ptr, int plane); @@ -995,7 +996,7 @@ class Phreeqc LDBLE new_Dw); int reformat_surf(const char* comp_name, LDBLE fraction, const char* new_comp_name, LDBLE new_Dw, int cell); - LDBLE viscosity(void); + LDBLE viscosity(cxxSurface *surf_ptr); LDBLE calc_f_visc(const char *name); LDBLE calc_vm_Cl(void); int multi_D(LDBLE DDt, int mobile_cell, int stagnant); @@ -1274,7 +1275,6 @@ class Phreeqc LDBLE solution_pe_x; LDBLE mu_x; LDBLE ah2o_x; - LDBLE density_x; LDBLE total_h_x; LDBLE total_o_x; LDBLE cb_x; @@ -1614,6 +1614,7 @@ class Phreeqc int print_viscosity; LDBLE viscos, viscos_0, viscos_0_25; // viscosity of the solution, of pure water, of pure water at 25 C + LDBLE density_x; LDBLE cell_pore_volume; LDBLE cell_porosity; LDBLE cell_volume; diff --git a/src/Solution.cxx b/src/Solution.cxx index bc1bd80eb..a326adf56 100644 --- a/src/Solution.cxx +++ b/src/Solution.cxx @@ -81,7 +81,7 @@ cxxSolution::operator =(const cxxSolution &rhs) this->total_h = rhs.total_h; this->total_o = rhs.total_o; this->density = rhs.density; - this->viscosity = rhs.viscosity; + this->viscosity = rhs.viscosity; this->cb = rhs.cb; this->mass_water = rhs.mass_water; this->soln_vol = rhs.soln_vol; diff --git a/src/Solution.h b/src/Solution.h index eef728d46..c4326a8a9 100644 --- a/src/Solution.h +++ b/src/Solution.h @@ -49,8 +49,8 @@ class cxxSolution:public cxxNumKeyword void Set_cb(LDBLE l_cb) {this->cb = l_cb;} LDBLE Get_density() const {return this->density;} void Set_density(LDBLE l_density) {this->density = l_density;} - LDBLE Get_viscosity() const { return this->viscosity; } - void Set_viscosity(LDBLE l_viscos) { this->viscosity = l_viscos; } + LDBLE Get_viscosity() const { return this->viscosity; } + void Set_viscosity(LDBLE l_viscos) { this->viscosity = l_viscos; } LDBLE Get_mass_water() const {return this->mass_water;} void Set_mass_water(LDBLE l_mass_water) {this->mass_water = l_mass_water;} LDBLE Get_total_alkalinity() const {return this->total_alkalinity;} diff --git a/src/Surface.cxx b/src/Surface.cxx index ed55bb2d6..f3f932a40 100644 --- a/src/Surface.cxx +++ b/src/Surface.cxx @@ -36,9 +36,10 @@ cxxSurface::cxxSurface(PHRQ_io *io) dl_type = NO_DL; sites_units = SITES_ABSOLUTE; only_counter_ions = false; - correct_GC = false; + correct_D = false; thickness = 1e-8; debye_lengths = 0.0; + calc_DDL_viscosity = false; DDL_viscosity = 1.0; DDL_limit = 0.8; transport = false; @@ -56,9 +57,10 @@ cxxNumKeyword(io) dl_type = NO_DL; sites_units = SITES_ABSOLUTE; only_counter_ions = false; - correct_GC = false; + correct_D = false; thickness = 1e-8; debye_lengths = 0.0; + calc_DDL_viscosity = false; DDL_viscosity = 1.0; DDL_limit = 0.8; transport = false; @@ -130,7 +132,7 @@ cxxSurface::dump_raw(std::ostream & s_oss, unsigned int indent, int *n_out) cons s_oss << indent1; s_oss << "-only_counter_ions " << this->only_counter_ions << "\n"; s_oss << indent1; - s_oss << "-correct_GC " << this->correct_GC << "\n"; + s_oss << "-correct_D " << this->correct_D << "\n"; s_oss << indent1; s_oss << "-thickness " << this->thickness << "\n"; s_oss << indent1; @@ -193,7 +195,7 @@ cxxSurface::read_raw(CParser & parser, bool check) this->Set_tidied(true); bool only_counter_ions_defined(false); - //bool correct_GC_defined(false); + //bool correct_D_defined(false); bool thickness_defined(false); bool type_defined(false); bool dl_type_defined(false); @@ -395,7 +397,7 @@ cxxSurface::read_raw(CParser & parser, bool check) case 11: // DDL_viscosity if (!(parser.get_iss() >> this->DDL_viscosity)) { - this->DDL_viscosity = 0.0; + this->DDL_viscosity = 1.0; parser.incr_input_error(); parser.error_msg("Expected numeric value for DDL_viscosity.", PHRQ_io::OT_CONTINUE); @@ -473,16 +475,16 @@ cxxSurface::read_raw(CParser & parser, bool check) PHRQ_io::OT_CONTINUE); } break; - case 19: // correct_GC - if (!(parser.get_iss() >> this->correct_GC)) + case 19: // correct_D + if (!(parser.get_iss() >> this->correct_D)) { - this->correct_GC = false; + this->correct_D = false; parser.incr_input_error(); parser. - error_msg("Expected boolean value for correct_GC.", + error_msg("Expected boolean value for correct_D.", PHRQ_io::OT_CONTINUE); } - //correct_GC_defined = true; + //correct_D_defined = true; break; } if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD) @@ -498,11 +500,11 @@ cxxSurface::read_raw(CParser & parser, bool check) error_msg("Only_counter_ions not defined for SURFACE_RAW input.", PHRQ_io::OT_CONTINUE); } - //if (correct_GC_defined == false) + //if (correct_D_defined == false) //{ // parser.incr_input_error(); // parser. - // error_msg("correct_GC not defined for SURFACE_RAW input.", + // error_msg("correct_D not defined for SURFACE_RAW input.", // PHRQ_io::OT_CONTINUE); //} if (thickness_defined == false) @@ -582,7 +584,7 @@ cxxSurface::add(const cxxSurface & addee_in, LDBLE extensive) if (this->surface_comps.size() == 0) { this->only_counter_ions = addee.only_counter_ions; - this->correct_GC = addee.correct_GC; + this->correct_D = addee.correct_D; this->dl_type = addee.dl_type; this->type = addee.type; this->sites_units = addee.sites_units; @@ -754,7 +756,7 @@ cxxSurface::Serialize(Dictionary & dictionary, std::vector < int >&ints, doubles.push_back(this->debye_lengths); doubles.push_back(this->DDL_viscosity); doubles.push_back(this->DDL_limit); - ints.push_back(this->correct_GC ? 1 : 0); + ints.push_back(this->correct_D ? 1 : 0); ints.push_back(this->transport ? 1 : 0); this->totals.Serialize(dictionary, ints, doubles); ints.push_back(this->solution_equilibria ? 1 : 0); @@ -801,7 +803,7 @@ cxxSurface::Deserialize(Dictionary & dictionary, std::vector < int >&ints, this->debye_lengths = doubles[dd++]; this->DDL_viscosity = doubles[dd++]; this->DDL_limit = doubles[dd++]; - this->correct_GC = (ints[ii++] != 0); + this->correct_D = (ints[ii++] != 0); this->transport = (ints[ii++] != 0); this->totals.Deserialize(dictionary, ints, doubles, ii, dd); this->solution_equilibria = (ints[ii++] != 0); @@ -830,6 +832,6 @@ const std::vector< std::string >::value_type temp_vopts[] = { std::vector< std::string >::value_type("n_solution"), // 16 std::vector< std::string >::value_type("totals"), // 17 std::vector< std::string >::value_type("tidied"), // 18 - std::vector< std::string >::value_type("correct_gc") // 19 + std::vector< std::string >::value_type("correct_d") // 19 }; const std::vector< std::string > cxxSurface::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]); diff --git a/src/Surface.h b/src/Surface.h index f01c716c4..b9ba60dd0 100644 --- a/src/Surface.h +++ b/src/Surface.h @@ -65,10 +65,12 @@ class cxxSurface:public cxxNumKeyword void Set_debye_lengths(LDBLE t) {debye_lengths = t;} LDBLE Get_DDL_viscosity(void) const {return DDL_viscosity;} void Set_DDL_viscosity(LDBLE t) {DDL_viscosity = t;} + void Calc_DDL_viscosity(bool tf) {calc_DDL_viscosity = tf;} + bool Get_calc_viscosity(void) const { return calc_DDL_viscosity; } LDBLE Get_DDL_limit(void) const {return DDL_limit;} void Set_DDL_limit(LDBLE t) {DDL_limit = t;} - bool Get_correct_GC(void) const { return correct_GC; } - void Set_correct_GC(bool tf) { correct_GC = tf; } + bool Get_correct_D(void) const { return correct_D; } + void Set_correct_D(bool tf) { correct_D = tf; } std::vector Donnan_factors; bool Get_transport(void) const {return transport;} void Set_transport(bool tf) {transport = tf;} @@ -93,8 +95,9 @@ class cxxSurface:public cxxNumKeyword LDBLE thickness; LDBLE debye_lengths; LDBLE DDL_viscosity; + bool calc_DDL_viscosity; LDBLE DDL_limit; - bool correct_GC; + bool correct_D; bool transport; cxxNameDouble totals; bool solution_equilibria; diff --git a/src/SurfaceCharge.cxx b/src/SurfaceCharge.cxx index 5d2857d85..226243692 100644 --- a/src/SurfaceCharge.cxx +++ b/src/SurfaceCharge.cxx @@ -36,6 +36,8 @@ PHRQ_base(io) grams = 0.0; charge_balance = 0.0; mass_water = 0.0; + DDL_viscosity = 0.0; + f_free = 0.0; la_psi = 0.0; capacitance[0] = 1.0; capacitance[1] = 5.0; @@ -68,6 +70,7 @@ cxxSurfaceCharge::dump_xml(std::ostream & s_oss, unsigned int indent) const charge_balance << "\"" << "\n"; s_oss << indent0 << "mass_water=\"" << this-> mass_water << "\"" << "\n"; + s_oss << indent0 << "f_free=\"" << this->f_free << "\"" << "\n"; s_oss << indent0 << "la_psi=\"" << this->la_psi << "\"" << "\n"; s_oss << indent0 << "capacitance=\"" << this-> capacitance[0] << " " << this->capacitance[0] << "\"" << "\n"; @@ -98,6 +101,8 @@ cxxSurfaceCharge::dump_raw(std::ostream & s_oss, unsigned int indent) const s_oss << indent0 << "-grams " << this->grams << "\n"; s_oss << indent0 << "-charge_balance " << this->charge_balance << "\n"; s_oss << indent0 << "-mass_water " << this->mass_water << "\n"; + s_oss << indent0 << "-f_free " << this->f_free << "\n"; + s_oss << indent0 << "-ddl_viscosity " << this->DDL_viscosity << "\n"; s_oss << indent0 << "-la_psi " << this->la_psi << "\n"; s_oss << indent0 << "-capacitance0 " << this->capacitance[0] << "\n"; s_oss << indent0 << "-capacitance1 " << this->capacitance[1] << "\n"; @@ -155,6 +160,7 @@ cxxSurfaceCharge::read_raw(CParser & parser, bool check) bool capacitance0_defined(false); bool capacitance1_defined(false); bool g_map_first(true); + bool DDL_viscosity_defined(false); for (;;) { @@ -225,7 +231,6 @@ cxxSurfaceCharge::read_raw(CParser & parser, bool check) mass_water_defined = true; break; - case 5: // la_psi if (!(parser.get_iss() >> this->la_psi)) { @@ -366,10 +371,27 @@ cxxSurfaceCharge::read_raw(CParser & parser, bool check) } } opt_save = 16; - - - break; + case 17: // f_free of water + if (!(parser.get_iss() >> this->f_free)) + { + this->f_free = 0; + parser.incr_input_error(); + parser.error_msg("Expected numeric value for f_free of mass_water.", + PHRQ_io::OT_CONTINUE); + } + break; + case 18: // DDL_viscosity + if (!(parser.get_iss() >> this->DDL_viscosity)) + { + this->DDL_viscosity = 1.0; + parser.incr_input_error(); + parser.error_msg("Expected numeric value for DDL_viscosity.", + PHRQ_io::OT_CONTINUE); + } + DDL_viscosity_defined = true; + break; + } if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD) break; @@ -454,9 +476,11 @@ cxxSurfaceCharge::add(const cxxSurfaceCharge & addee, LDBLE extensive) this->mass_water += addee.mass_water * extensive; this->la_psi = this->la_psi * f1 + addee.la_psi * f2; this->capacitance[0] = - this->capacitance[0] * f1 + this->capacitance[0] * f2; + this->capacitance[0] * f1 + addee.capacitance[0] * f2; this->capacitance[1] = - this->capacitance[1] * f1 + this->capacitance[1] * f2; + this->capacitance[1] * f1 + addee.capacitance[1] * f2; + this->f_free = this->f_free * f1 + addee.f_free * f2; + this->DDL_viscosity = this->DDL_viscosity * f1 + addee.DDL_viscosity * f2; this->diffuse_layer_totals.add_extensive(addee.diffuse_layer_totals, extensive); } @@ -486,6 +510,8 @@ cxxSurfaceCharge::Serialize(Dictionary & dictionary, std::vector < int >&ints, doubles.push_back(this->sigma1); doubles.push_back(this->sigma2); doubles.push_back(this->sigmaddl); + doubles.push_back(this->f_free); + doubles.push_back(this->DDL_viscosity); ints.push_back((int) this->g_map.size()); { std::map::iterator it; @@ -523,6 +549,8 @@ cxxSurfaceCharge::Deserialize(Dictionary & dictionary, std::vector < int >&ints, this->sigma1 = doubles[dd++]; this->sigma2 = doubles[dd++]; this->sigmaddl = doubles[dd++]; + this->f_free = doubles[dd++]; + this->DDL_viscosity = doubles[dd++]; { this->g_map.clear(); int count = ints[ii++]; @@ -581,6 +609,9 @@ const std::vector< std::string >::value_type temp_vopts[] = { std::vector< std::string >::value_type("sigma2"), // 13 std::vector< std::string >::value_type("sigmaddl"), // 14 std::vector< std::string >::value_type("g_map"), // 15 - std::vector< std::string >::value_type("diffuse_layer_species") // 16 + std::vector< std::string >::value_type("diffuse_layer_species"),// 16 + std::vector< std::string >::value_type("f_free"), // 17 + std::vector< std::string >::value_type("ddl_viscosity") // 18 + }; const std::vector< std::string > cxxSurfaceCharge::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]); diff --git a/src/SurfaceCharge.h b/src/SurfaceCharge.h index 091b26b76..2333a331b 100644 --- a/src/SurfaceCharge.h +++ b/src/SurfaceCharge.h @@ -87,6 +87,10 @@ class cxxSurfaceCharge: public PHRQ_base void Set_charge_balance(LDBLE d) {this->charge_balance = d;} LDBLE Get_mass_water() const {return this->mass_water;} void Set_mass_water(LDBLE d) {this->mass_water = d;} + LDBLE Get_DDL_viscosity(void) const { return DDL_viscosity; } + void Set_DDL_viscosity(LDBLE t) { DDL_viscosity = t; } + LDBLE Get_f_free() const {return this->f_free;} + void Set_f_free(LDBLE d) {this->f_free = d;} LDBLE Get_la_psi() const {return this->la_psi;} void Set_la_psi(LDBLE d) {this->la_psi = d;} LDBLE Get_capacitance0() const {return this->capacitance[0];} @@ -117,6 +121,8 @@ class cxxSurfaceCharge: public PHRQ_base LDBLE grams; LDBLE charge_balance; LDBLE mass_water; + LDBLE DDL_viscosity; + LDBLE f_free; LDBLE la_psi; LDBLE capacitance[2]; cxxNameDouble diffuse_layer_totals; diff --git a/src/basicsubs.cpp b/src/basicsubs.cpp index bf545b4fb..9f4116b80 100644 --- a/src/basicsubs.cpp +++ b/src/basicsubs.cpp @@ -22,20 +22,20 @@ static char THIS_FILE[] = __FILE__; /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -activity(const char* species_name) +activity(const char *species_name) /* ---------------------------------------------------------------------- */ { - class species* s_ptr; + class species *s_ptr; LDBLE a; s_ptr = s_search(species_name); if (s_ptr == s_h2o) { - a = pow((LDBLE)10., s_h2o->la); + a = pow((LDBLE) 10., s_h2o->la); } else if (s_ptr == s_eminus) { - a = pow((LDBLE)10., s_eminus->la); + a = pow((LDBLE) 10., s_eminus->la); } else if (s_ptr == NULL || s_ptr->in == FALSE) { @@ -43,17 +43,17 @@ activity(const char* species_name) } else { - a = pow((LDBLE)10., s_ptr->lm + s_ptr->lg); + a = pow((LDBLE) 10., s_ptr->lm + s_ptr->lg); } return (a); } /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -activity_coefficient(const char* species_name) +activity_coefficient(const char *species_name) /* ---------------------------------------------------------------------- */ { - class species* s_ptr; + class species *s_ptr; LDBLE g, dum = 0.0; s_ptr = s_search(species_name); @@ -61,7 +61,7 @@ activity_coefficient(const char* species_name) { if (s_ptr->type == EX && s_ptr->equiv && s_ptr->alk) dum = log10(s_ptr->equiv / s_ptr->alk); - g = pow((LDBLE)10., s_ptr->lg - dum); + g = pow((LDBLE) 10., s_ptr->lg - dum); } else { @@ -72,10 +72,10 @@ activity_coefficient(const char* species_name) /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -log_activity_coefficient(const char* species_name) +log_activity_coefficient(const char *species_name) /* ---------------------------------------------------------------------- */ { - class species* s_ptr; + class species *s_ptr; LDBLE g, dum = 0.0; s_ptr = s_search(species_name); @@ -94,10 +94,10 @@ log_activity_coefficient(const char* species_name) /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -aqueous_vm(const char* species_name) +aqueous_vm(const char *species_name) /* ---------------------------------------------------------------------- */ { - class species* s_ptr; + class species *s_ptr; LDBLE g; s_ptr = s_search(species_name); @@ -113,10 +113,10 @@ aqueous_vm(const char* species_name) } /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -phase_vm(const char* phase_name) +phase_vm(const char *phase_name) /* ---------------------------------------------------------------------- */ { - class phase* phase_ptr; + class phase *phase_ptr; int l; LDBLE g; @@ -136,7 +136,7 @@ LDBLE Phreeqc:: sa_declercq(double sa_type, double Sa, double d, double m, double m0, double gfw) /* ---------------------------------------------------------------------- */ { - if (sa_type == 0) + if (sa_type == 0) { // surface-area-calculation-Fixed_Surface return Sa; @@ -147,14 +147,14 @@ sa_declercq(double sa_type, double Sa, double d, double m, double m0, double gfw double mass0 = m0 * gfw; double V0 = mass0 / d; double St0 = mass0 * Sa; // total surface - double a0 = pow(V0, 1.0 / 3.0); // side length - double Sp0 = 6.0 * a0 * a0; // surface particle + double a0 = pow(V0, 1.0/3.0); // side length + double Sp0 = 6.0 * a0*a0; // surface particle double np = St0 / Sp0; // number of particles - double RATS = Sa / St0; + double RATS = Sa / St0; double mass = m * gfw; double V = mass / d; - double a = pow(V, 1.0 / 3.0); - double St = 6.0 * a * a * np; + double a = pow(V, 1.0/3.0); + double St = 6.0 * a*a*np; return St * RATS; // total current surface } else if (sa_type == 2) @@ -163,47 +163,34 @@ sa_declercq(double sa_type, double Sa, double d, double m, double m0, double gfw double mass0 = m0 * gfw; double V0 = mass0 / d; // volume double St0 = mass0 * Sa; // total surface - double a0 = pow(3.0 * V0 / (4.0 * pi), 1.0 / 3.0); // ((3*V0)/(4 * 3.14159265359))^(1/3) + double a0 = pow(3.0 * V0/(4.0 * pi), 1.0/3.0); // ((3*V0)/(4 * 3.14159265359))^(1/3) double Sp0 = (4.0 * pi) * a0 * a0; // surface particle double np = St0 / Sp0; // number of particles double RATS = Sa / St0; - + double mass = m * gfw; double V = mass / d; - double a = pow(3.0 * V / (4.0 * pi), 1.0 / 3.0); //((3*V)/(4 * 3.14159265359))^(1/3) + double a = pow(3.0 * V/(4.0 * pi), 1.0/3.0); //((3*V)/(4 * 3.14159265359))^(1/3) double St = 4.0 * pi * a * a * np; return St * RATS; // total current surface } - error_string = sformatf("Unknown surface area type in SA_DECLERCQ %d.", (int)sa_type); + error_string = sformatf( "Unknown surface area type in SA_DECLERCQ %d.", (int) sa_type); error_msg(error_string, CONTINUE); input_error++; return (MISSING); - + } /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -diff_c(const char* species_name) +diff_c(const char *species_name) /* ---------------------------------------------------------------------- */ { - class species* s_ptr; - LDBLE ka, l_z, Dw, ff, sqrt_mu; + class species *s_ptr; + LDBLE ka, l_z, Dw, ff, sqrt_mu, a, a2, a3, av; sqrt_mu = sqrt(mu_x); s_ptr = s_search(species_name); - //LDBLE g; - //if (s_ptr != NULL /*&& s_ptr->in != FALSE && s_ptr->type < EMINUS*/) - //{ - // g = s_ptr->dw; - // if (s_ptr->dw_t) - // g *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15); - // g *= viscos_0_25 / viscos * tk_x / 298.15; - //} - //else - //{ - // g = 0; - //} - //return (g); if (s_ptr == NULL) return(0); if ((Dw = s_ptr->dw) == 0) @@ -213,179 +200,99 @@ diff_c(const char* species_name) else return(0); } - if ((l_z = fabs(s_ptr->z)) == 0) + if (correct_Dw) { - //l_z = 1; // only a 1st approximation for correct_Dw in electrical field - } - else - { - if (s_ptr->dw_a2) - ka = DH_B * s_ptr->dw_a2 * sqrt_mu / (1 + pow(mu_x, 0.75)); - else - ka = DH_B * 4.73 * sqrt_mu / (1 + pow(mu_x, 0.75)); - if (s_ptr->dw_a) + if ((l_z = fabs(s_ptr->z)) == 0) { - ff = exp(-s_ptr->dw_a * DH_A * l_z * sqrt_mu / (1 + ka)); - //if (print_viscosity && s_ptr->dw_a_visc) - // ff *= pow((viscos_0 / viscos), s_ptr->dw_a_visc); + //l_z = 1; // only a 1st approximation for correct_Dw in electrical field } else { - ff = exp(-1.6 * DH_A * l_z * sqrt_mu / (1 + ka)); + if (print_viscosity) + { + a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6); + a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73); + av = (s_ptr->dw_a_visc ? pow((viscos_0 / viscos), s_ptr->dw_a_visc) : 1); + a3 = (s_ptr->dw_a3 ? pow(mu_x, s_ptr->dw_a3) : s_ptr->dw_a_visc ? 1 : pow(mu_x, 0.75)); + } + else + { + a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6); + a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73); + av = 1.0; + a3 = (s_ptr->dw_a3 ? pow(mu_x, s_ptr->dw_a3) : pow(mu_x, 0.75)); + } + ka = DH_B * a2 * sqrt_mu / (1 + a3); + ff = av * exp(-a * DH_A * l_z * sqrt_mu / (1 + ka)); + Dw *= ff; } - Dw *= ff; } - if (tk_x != 298.15 && s_ptr->dw_t) Dw *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15); - s_ptr->dw_corr = Dw; - return (Dw * viscos_0_25 / viscos_0); + s_ptr->dw_corr = Dw * viscos_0_25 / viscos_0; + return s_ptr->dw_corr; } /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -setdiff_c(const char* species_name, double d) +setdiff_c(const char *species_name, double d) /* ---------------------------------------------------------------------- */ { - class species* s_ptr; - LDBLE ka, l_z, Dw, ff, sqrt_mu; + class species *s_ptr; + LDBLE ka, l_z, Dw, ff, sqrt_mu, a, a2, a3, av; sqrt_mu = sqrt(mu_x); s_ptr = s_search(species_name); - - //LDBLE g; - //s_ptr = s_search(species_name); - //if (s_ptr != NULL) - //{ - - // s_ptr->dw = d; - // g = s_ptr->dw; - // if (s_ptr->dw_t) - // g *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15); - // g *= viscos_0_25 / viscos * tk_x / 298.15;; - //} - //else - //{ - // g = 0; - //} - //return (g); if (s_ptr == NULL) return(0); Dw = s_ptr->dw = d; - if ((l_z = fabs(s_ptr->z)) == 0) + if (correct_Dw) { - //l_z = 1; // only a 1st approximation for correct_Dw in electrical field - } - else - { - if (s_ptr->dw_a2) - ka = DH_B * s_ptr->dw_a2 * sqrt_mu / (1 + pow(mu_x, 0.75)); - else - ka = DH_B * 4.73 * sqrt_mu / (1 + pow(mu_x, 0.75)); - if (s_ptr->dw_a) + if ((l_z = fabs(s_ptr->z)) == 0) { - ff = exp(-s_ptr->dw_a * DH_A * l_z * sqrt_mu / (1 + ka)); - //if (print_viscosity && s_ptr->dw_a_visc) - // ff *= pow((viscos_0 / viscos), s_ptr->dw_a_visc); + //l_z = 1; // only a 1st approximation for correct_Dw in electrical field } else { - ff = exp(-1.6 * DH_A * l_z * sqrt_mu / (1 + ka)); + if (print_viscosity) + { + a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6); + a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73); + av = (s_ptr->dw_a_visc ? pow((viscos_0 / viscos), s_ptr->dw_a_visc) : 1); + a3 = (s_ptr->dw_a3 ? pow(mu_x, s_ptr->dw_a3) : 1); + } + else + { + a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6); + a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73); + av = 1.0; + a3 = (s_ptr->dw_a3 ? pow(mu_x, s_ptr->dw_a3) : s_ptr->dw_a_visc ? 1 : pow(mu_x, 0.75)); + } + ka = DH_B * a2 * sqrt_mu / (1 + a3); + ff = av * exp(-a * DH_A * l_z * sqrt_mu / (1 + ka)); + Dw *= ff; } - Dw *= ff; } - if (tk_x != 298.15 && s_ptr->dw_t) - Dw *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15); + Dw *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15); - s_ptr->dw_corr = Dw; - return (Dw * viscos_0_25 / viscos_0); + s_ptr->dw_corr = Dw * viscos_0_25 / viscos_0; + return s_ptr->dw_corr; } /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: calc_SC(void) /* ---------------------------------------------------------------------- */ { - //int i; - //LDBLE lm, a, l_z, Dw, SC, ff; - - //SC = 0; -# ifdef SKIP - for (i = 0; i < count_species_list; i++) - { - if (species_list[i].s->type == EX) - continue; - if (species_list[i].s->type == SURF) - continue; - if (i > 0 - && strcmp(species_list[i].s->name, - species_list[i - 1].s->name) == 0) - continue; - if (species_list[i].s == s_h2o) - continue; - if ((Dw = species_list[i].s->dw) == 0) - continue; - if ((l_z = fabs(species_list[i].s->z)) == 0) - continue; - - lm = species_list[i].s->lm; - if (lm > -9) - { - ff = (mu_x < .36 * l_z ? 0.6 / sqrt(l_z) : sqrt(mu_x) / l_z); - - ff *= species_list[i].s->lg; - if (ff > 0) ff = 0; - a = under(lm + ff); - if (species_list[i].s->dw_t) - Dw *= exp(species_list[i].s->dw_t / tk_x - species_list[i].s->dw_t / 298.15); // the viscosity multiplier is done in SC - SC += a * l_z * l_z * Dw; - } - } - SC *= 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298160.0); - /* correct for temperature dependency... - SC_T = SC_298 * (Dw_T / T) * (298 / Dw_298) and - Dw_T = Dw_298 * (T / 298) * (viscos_298 / viscos_T) give: - SC_T = SC_298 * (viscos_298 / viscos_T) - */ - SC *= viscos_0_25 / viscos; - - return (SC); - //# endif - for (i = 0; i < (int)this->s_x.size(); i++) - { - if (s_x[i]->type != AQ && s_x[i]->type != HPLUS) - continue; - if ((Dw = s_x[i]->dw) == 0) - continue; - if ((l_z = fabs(s_x[i]->z)) == 0) - continue; - - lm = s_x[i]->lm; - if (lm > -9) - { - ff = (mu_x < .36 * l_z ? 0.6 / sqrt(l_z) : sqrt(mu_x) / l_z); - - ff *= s_x[i]->lg; - if (ff > 0) ff = 0; - a = under(lm + ff); - if (s_x[i]->dw_t) - Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); // the viscosity multiplier is done in SC - SC += a * l_z * l_z * Dw; - } - } - SC *= 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298160.0); - /* correct for temperature dependency... - SC_T = SC_298 * (Dw_T / T) * (298 / Dw_298) and - Dw_T = Dw_298 * (T / 298) * (viscos_298 / viscos_T) give: - SC_T = SC_298 * (viscos_298 / viscos_T) - */ - SC *= viscos_0_25 / viscos; - - return (SC); -# endif + class species *s_ptr; int i; - LDBLE ka, l_z, Dw, ff, sqrt_mu; + LDBLE ka, l_z, Dw, ff, sqrt_mu, a, a2, a3, av, v_Cl = 1; sqrt_mu = sqrt(mu_x); + bool Falk = false; + s_ptr = s_search("H+"); + if (s_ptr == NULL) + return(0); + else if (s_ptr->dw_a3 > 24) Falk = true; SC = 0; //LDBLE ta1, ta2, ta3, ta4; @@ -401,147 +308,252 @@ calc_SC(void) // break; // } //} - for (i = 0; i < (int)this->s_x.size(); i++) + av = 0; + if (!Falk) { - if (s_x[i]->type != AQ && s_x[i]->type != HPLUS) - continue; - if ((Dw = s_x[i]->dw) == 0) + for (i = 0; i < (int)this->s_x.size(); i++) { - if (correct_Dw) - Dw = default_Dw; - else + if (s_x[i]->type != AQ && s_x[i]->type != HPLUS) continue; - } - if (s_x[i]->lm < min_dif_LM) - continue; - if ((l_z = fabs(s_x[i]->z)) == 0) - { - //l_z = 1; // only a 1st approximation for correct_Dw in electrical field - } - else - { - if (s_x[i]->dw_a2) - ka = DH_B * s_x[i]->dw_a2 * sqrt_mu / (1 + pow(mu_x, 0.75)); - else + if ((Dw = s_x[i]->dw) == 0) { - ka = DH_B * 4.73 * sqrt_mu / (1 + pow(mu_x, 0.75)); - //ka = DH_B * ta1 * sqrt_mu / (1 + pow(mu_x, ta2)); - //ka = DH_B * ta1 * sqrt_mu / (1 + mu_x / ta2); + if (correct_Dw) + Dw = default_Dw; + else + continue; } - if (s_x[i]->dw_a) + if (s_x[i]->lm < min_dif_LM) + continue; + if (tk_x != 298.15) + { + if (s_x[i]->dw_t) + Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); + //else + //{ + // Dw *= exp(ta1 / tk_x - ta1 / 298.15); + //} + } + // correct for temperature dependent viscosity of pure water... + Dw *= viscos_0_25 / viscos_0; + s_x[i]->dw_corr = Dw; + if ((l_z = fabs(s_x[i]->z)) == 0) { - ff = exp(-s_x[i]->dw_a * DH_A * l_z * sqrt_mu / (1 + ka)); - //if (print_viscosity && s_x[i]->dw_a_visc) - // ff *= pow((viscos_0 / viscos), s_x[i]->dw_a_visc); + //l_z = 1; // only a 1st approximation for correct_Dw in electrical field + continue; } else { - ff = exp(-1.6 * DH_A * l_z * sqrt_mu / (1 + ka)); - //ff = exp(-ta3 * DH_A * l_z * sqrt_mu / (1 + ka)); + //if (s_x[i]->dw_a2) + // ka = DH_B * s_x[i]->dw_a2 * sqrt_mu / (1 + pow(mu_x, 0.259)); + // //ka = DH_B * s_x[i]->dw_a2 * sqrt_mu / (1 + pow(mu_x, 0.75)); + //else + //{ + // ka = DH_B * 4.73 * sqrt_mu / (1 + pow(mu_x, 0.259)); + // //ka = DH_B * ta1 * sqrt_mu / (1 + pow(mu_x, ta2)); + // //ka = DH_B * ta1 * sqrt_mu / (1 + mu_x / ta2); + //} + //if (s_x[i]->dw_a) + //{ + // ff = exp(-s_x[i]->dw_a * DH_A * l_z * sqrt_mu / (1 + ka)); + // if (print_viscosity && s_x[i]->dw_a_visc) + // ff *= pow((viscos_0 / viscos), s_x[i]->dw_a_visc); + //} + //else + //{ + // ff = exp(-1.6 * DH_A * l_z * sqrt_mu / (1 + ka)); + // //ff = exp(-ta3 * DH_A * l_z * sqrt_mu / (1 + ka)); + //} + //Dw *= ff; + s_ptr = s_x[i]; + if (print_viscosity) + { + a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6); + a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73); + av = (s_ptr->dw_a_visc ? pow((viscos_0 / viscos), s_ptr->dw_a_visc) : 1); + a3 = (s_ptr->dw_a3 ? pow(mu_x, s_ptr->dw_a3) : s_ptr->dw_a_visc ? 1 : pow(mu_x, 0.75)); + } + else + { + a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6); + a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73); + av = 1.0; + a3 = (s_ptr->dw_a3 ? pow(mu_x, s_ptr->dw_a3) : pow(mu_x, 0.75)); + } + ka = DH_B * a2 * sqrt_mu / (1 + a3); + ff = av * exp(-a * DH_A * l_z * sqrt_mu / (1 + ka)); } + Dw *= ff; + s_x[i]->dw_t_SC = s_x[i]->moles / mass_water_aq_x * l_z * l_z * Dw; + SC += s_x[i]->dw_t_SC; } - if (tk_x != 298.15) - { - if (s_x[i]->dw_t) - Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); - //else - //{ - // Dw *= exp(ta1 / tk_x - ta1 / 298.15); - //} - } - s_x[i]->dw_corr = Dw; - - s_x[i]->dw_t_SC = s_x[i]->moles / mass_water_aq_x * l_z * l_z * Dw; - SC += s_x[i]->dw_t_SC; - } - SC *= 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298150.0); - /* correct for viscosity dependency... - SC_T = SC_298 * (viscos_298 / viscos_T) - */ - SC *= viscos_0_25 / viscos_0; - return (SC); -} -#ifdef SKIP -/*Debye-Onsager according to Robinson and Stokes, 1954, JACS 75, 1991, - but with sqrt charge multiplier for B2 and mu^ff dependent ka */ -LDBLE q, B1, B2, m_plus, m_min, eq_plus, eq_min, eq_dw_plus, eq_dw_min, Sum_m_dw, z_plus, z_min, t1, t2, Dw_SC; - -m_plus = m_min = eq_plus = eq_min = eq_dw_plus = eq_dw_min = Sum_m_dw = z_plus = z_min = 0; -SC = 0; -for (i = 0; i < (int)this->s_x.size(); i++) -{ - if (s_x[i]->type != AQ && s_x[i]->type != HPLUS) - continue; - if ((l_z = s_x[i]->z) == 0) - continue; - if ((lm = s_x[i]->lm) < -9) - continue; - if ((Dw = s_x[i]->dw) == 0) - Dw = 1e-9; - if (s_x[i]->dw_t) - Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); // the viscosity multiplier cancels in q... - if (l_z > 0) - { - m_plus += s_x[i]->moles; - t1 = s_x[i]->moles * l_z; - eq_plus += t1; - eq_dw_plus += t1 * Dw; - Sum_m_dw += s_x[i]->moles * Dw; + SC *= 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298150.0); + return (SC); } else { - m_min += s_x[i]->moles; - t1 = s_x[i]->moles * l_z; - eq_min -= t1; - eq_dw_min -= t1 * Dw; - Sum_m_dw += s_x[i]->moles * Dw; - } -} -// Falkenhagen, q = (Sum(z1 * m1*Dw1) + Sum(z2 *m2*Dw2)) / ((Sum(m1*Dw1) + Sum(m2*Dw2))(av_z1 + av_z2)) -z_plus = eq_plus / m_plus; // |av_z1| -z_min = eq_min / m_min; // |av_z2| -q = (eq_dw_plus + eq_dw_min) / (Sum_m_dw * (z_min + z_plus)); -t1 = 1.60218e-19 * 1.60218e-19 / (6 * pi); -B1 = t1 / (2 * 8.8542e-12 * eps_r * 1.38066e-23 * tk_x) * -q / (1 + sqrt(q)) * DH_B * 1e10 * z_plus * z_min; // DH_B is per Angstrom (*1e10) -t2 = viscos_0; // (1 - 0.5) * viscos_0 + 0.5 * viscos; -B2 = t1 * AVOGADRO / t2 * DH_B * 1e17; // DH_B per Angstrom (*1e10), viscos in mPa.s (*1e3), B2 in cm2 (*1e4) - -Dw_SC = viscos_0_25 / t2 * 1e4 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298160.0); -for (i = 0; i < (int)this->s_x.size(); i++) -{ - if (s_x[i]->type != AQ && s_x[i]->type != HPLUS) - continue; - if ((l_z = fabs(s_x[i]->z)) == 0) - continue; - if ((lm = s_x[i]->lm) < -9) - continue; - if ((Dw = s_x[i]->dw) == 0) - Dw = 1e-9; - - Dw *= Dw_SC; - if (s_x[i]->dw_t) - Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); // the viscosity factor is in Dw_SC - a = (s_x[i]->dw_a ? s_x[i]->dw_a : 3.5); - ka = DH_B * a; - if (s_x[i]->dw_a2) - ka *= pow((double)mu_x, s_x[i]->dw_a2); - else - ka *= sqrt_mu; + /* the phreeqc equation from Appelo, 2017, CCR 101, 102 with viscosity correction, e.g. for SO4-2 and its complexes: + Dw dw_t a a2 visc -5< a3 <5 + -dw 1.07e-9 236 0.7281 3.452 -0.1515 -3.043 # obsolete + or + Debye-Onsager with (1 + ka)^2 in the denominator, + for the individual ions according to their contribution to mu, with sqrt charge multiplier for B2 and + a in ka corrected by volume (or mu^a2, if a3 = -10), and * (viscos_0 / viscos)^av + Dw dw_t a a2 visc a3 = (0) or >5 + -dw 1.03e-9 -14 4.03 0.8341 1.679 # Li+, ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5 + */ + LDBLE q, sqrt_q, B1, B2, m_plus, m_min, eq_plus, eq_min, eq_dw_plus, eq_dw_min, z_plus, z_min, t1, Dw_SC; - // Falkenhagen... - //SC += under(lm) * l_z * l_z * (Dw - B2 * l_z * sqrt_mu / (1 + ka)) * (1 - B1 * sqrt_mu / - // ((1 + ka) * (1 + ka * sqrt(q) + ka * ka / 6))); + m_plus = m_min = eq_plus = eq_min = eq_dw_plus = eq_dw_min = z_plus = z_min = 0; + SC = 0; + LDBLE eps_c = eps_r; // Cl concentration corrected eps_r + // average z and Dw for transport numbers t1_0 and t2_0 at zero conc's, and q of the solution... + for (i = 0; i < (int)this->s_x.size(); i++) + { + if (s_x[i]->type != AQ && s_x[i]->type != HPLUS) + continue; + if (s_x[i]->lm < min_dif_LM) + continue; + if ((Dw = s_x[i]->dw) == 0) + { + if (correct_Dw) Dw = default_Dw; // or charge based...Dw = l_z > 0 ? 1.6e-9 / l_z : 2e-9 / -l_z; + else continue; + } + if (tk_x != 298.15 && s_x[i]->dw_t) + Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); + Dw *= viscos_0_25 / viscos_0; + s_x[i]->dw_corr = Dw; + + if ((l_z = s_x[i]->z) == 0) + continue; + + if (l_z > 0) + { + m_plus += s_x[i]->moles; + a = s_x[i]->moles * l_z; + eq_plus += a; + eq_dw_plus += a * Dw; + } + else + { + m_min += s_x[i]->moles; + a = s_x[i]->moles * l_z; + eq_min -= a; + eq_dw_min -= a * Dw; + } + } + // q = z1 * z2 / ((z2 * t1_0 + z1 * t2_0) * (z1 + z2)); + // z1 = z_plus, z2 = z_min, t1_0 = (eq_dw_plus / m_plus) / (eq_dw_plus / m_plus + eq_dw_min / m_min) + //a = (eq_plus - eq_min) / 2; + //eq_min += a; + //eq_plus -= a; + z_plus = eq_plus / m_plus; // |av_z1| + z_min = eq_min / m_min; // |av_z2| + t1 = (eq_dw_plus / m_plus) / (eq_dw_plus / m_plus + eq_dw_min / m_min); + q = 1 / ((t1 / z_plus + (1 - t1) / z_min) * (z_min + z_plus)); + sqrt_q = sqrt(q); + + // B1 = relaxtion, B2 = electrophoresis in ll = (ll0 - B2 * sqrt(mu) / f2(1 + ka)) * (1 - B1 * sqrt(mu) / f1(1 + ka)) + a = 1.60218e-19 * 1.60218e-19 / (6 * pi); + B1 = a / (2 * 8.8542e-12 * eps_r * 1.38066e-23 * tk_x) * q / (1 + sqrt_q) * DH_B * 1e10 * z_plus * z_min; // DH_B is per Angstrom (*1e10) + B2 = a * AVOGADRO / viscos_0 * DH_B * 1e17; // DH_B per Angstrom (*1e10), viscos in mPa.s (*1e3), B2 in cm2 (*1e4) + //B1 = a / (2 * 8.8542e-12 * eps_c * 1.38066e-23 * tk_x) * q / (1 + sqrt_q) * DH_B * 1e10 * z_plus * z_min; // DH_B is per Angstrom (*1e10) + //B2 = a * AVOGADRO / viscos * DH_B * 1e17; // DH_B per Angstrom (*1e10), viscos in mPa.s (*1e3), B2 in cm2 (*1e4) + + LDBLE mu_plus, mu_min, lz, ll_SC, v0; + // the + and - contributions to mu, assuming -2, -1, 1, 2 charge numbers... + mu_min = 3 * m_min * (z_min - 1) + m_min; + mu_plus = 3 * m_plus * (z_plus - 1) + m_plus; + + Dw_SC = 1e4 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298.15e3); // for recalculating Dw to ll0 + t1 = calc_solution_volume(); + ll_SC = 0.5e3 * (eq_plus + eq_min) / t1 * mass_water_aq_x / t1; // recalculates ll to SC in uS/cm, with mu in mol/kgw + + for (i = 0; i < (int)this->s_x.size(); i++) + { + if (s_x[i]->type != AQ && s_x[i]->type != HPLUS) + continue; + if ((lz = s_x[i]->z) == 0) + continue; + if (s_x[i]->lm < min_dif_LM) + continue; + if ((Dw = s_x[i]->dw_corr) == 0) + continue; + l_z = fabs(lz); + a3 = s_x[i]->dw_a3; + if (a3 != 0 && a3 > -5.01 && a3 < 4.99) + { + // with the phreeqc equation... + s_ptr = s_x[i]; + a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6); + a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73); + a3 = pow(mu_x, a3); + if (print_viscosity) + av = (s_ptr->dw_a_visc ? pow((viscos_0 / viscos), s_ptr->dw_a_visc) : 1); + else + av = 1.0; + ka = DH_B * a2 * sqrt_mu / (1 + a3); + ff = av * exp(-a * DH_A * l_z * sqrt_mu / (1 + ka)); - t1 = (Dw - (B1 * Dw + B2) * sqrt_mu / (1 + ka)); - //t1 = (Dw - (B1 * Dw + B2 * sqrt(l_z)) * sqrt_mu / (1 + ka)); - //t1 = (Dw - (B1 * Dw + B2 * l_z * l_z) * sqrt_mu / (1 + ka)); - if (t1 > 0) - SC += under(lm) * l_z * l_z * t1; + Dw *= ff; + s_x[i]->dw_t_SC = s_x[i]->moles / mass_water_aq_x * l_z * l_z * Dw; + SC += s_x[i]->dw_t_SC * 1e3 * Dw_SC; + } + else + { + // Falkenhagen... + if (!a3) a3 = 10; + a = (s_x[i]->dw_a ? s_x[i]->dw_a : 3.5); + a2 = (s_x[i]->dw_a2);// ? s_x[i]->dw_a2 : 0.5); + av = (s_x[i]->dw_a_visc);// ? s_x[i]->dw_a_visc : 0.8); + if (lz < -0.5/* && lz > -1.5*/) + { + // Mg and Ca give different numbers than H+, Li+, Na+ and K for anions... + t1 = (z_plus - 1); + //a -= a3 / 1000 * l_z * t1; + //a2 += a3 / 1000 * l_z * t1; + a -= 0.126 * l_z * t1; + a2 += 0.126 * l_z * t1; + //av += 0 * t1; + } + Dw *= Dw_SC * l_z; + if (!a2 || !strcmp(s_x[i]->name, "H+")) + t1 = 1; + else + { + v0 = calc_vm0(s_x[i]->name, tc_x, 1, 0); + t1 = 1 + (s_x[i]->rxn_x.logk[vm_tc] - v0); + if (a2 && t1 > 0) + t1 = pow(t1, a2); + //t1 = (t1 <= a3 / 10 ? a3 / 10 : t1); + t1 = (t1 < 1 ? 1 : t1); + } + if (a3 >= 5) + // with the vm correction of a in ka.. + ka = DH_B * a * t1 * sqrt_mu; + else + // with a mu^dw_a2 correction of a.. + ka = DH_B * a * pow((double)mu_x, a2); + + t1 = (Dw - B2 * l_z * sqrt_mu / (1 + ka)) * + (1 - B1 * sqrt_mu / ((1 + ka) * (1 + ka)));// +ka * ka / 6))); // S.cm2/eq / (kgw/L) + //t1 = (Dw - B2 * l_z * sqrt_mu / (1 + ka)) * + // (1 - B1 * sqrt_mu / ((1 + ka) *(1 + ka * sqrt_q + ka * ka / 6))); // S.cm2/eq / (kgw/L) + if (av) + t1 *= pow(viscos_0 / viscos, av); + + // fractional contribution in mu, and correct for charge imbalance + a2 = 2 / (eq_plus + eq_min); + a = (lz > 0 ? mu_plus / (eq_plus * a2) : mu_min / (eq_min * a2)); + t1 *= s_x[i]->moles * l_z * l_z / a; + t1 *= ll_SC; + s_x[i]->dw_t_SC = t1 / (1e3 * Dw_SC); + SC += t1; + } + } + return SC; + } } -return (SC * 1e3); -#endif /* VP: Density Start */ /* ---------------------------------------------------------------------- */ @@ -622,11 +634,12 @@ calc_dens(void) V_solutes += s_x[i]->moles * s_x[i]->logk[vm_tc]; } /* If pure water then return rho_0 */ - if (M_T == 0) - return rho_0; - else - return rho_0 * (1e3 + M_T / mass_water_aq_x) / (rho_0 * V_solutes / mass_water_aq_x + 1e3); - + density_x = rho_0; + if (M_T > 0.0) + { + density_x = rho_0 * (1e3 + M_T / mass_water_aq_x) / (rho_0 * V_solutes / mass_water_aq_x + 1e3); + } + return density_x; //M_T /= 1e3; //solution_mass = mass_water_aq_x + M_T; //V_solutes = M_T - rho_0 * V_solutes / 1e3; @@ -769,7 +782,7 @@ calc_logk_s(const char* name) class species* s_ptr; LDBLE lk, l_logk[MAX_LOG_K_INDICES]; - Utilities::strcpy_safe(token, MAX_LENGTH, name); + Utilities::strcpy_safe(token, MAX_LENGTH, name); s_ptr = s_search(token); if (s_ptr != NULL) { @@ -1246,7 +1259,7 @@ calc_t_sc(const char* name) calc_SC(); if (!SC) return (0); - LDBLE t = s_ptr->dw_t_SC * 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298150.0) * viscos_0_25 / viscos_0; + LDBLE t = s_ptr->dw_t_SC * 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298150.0); return (t / SC); } return (0); @@ -1387,7 +1400,7 @@ equi_phase_delta(const char* phase_name) /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -equivalent_fraction(const char* name, LDBLE * eq, std::string & elt_name) +equivalent_fraction(const char* name, LDBLE* eq, std::string& elt_name) /* ---------------------------------------------------------------------- */ { class species* s_ptr = s_search(name); @@ -1888,7 +1901,7 @@ saturation_ratio(const char* phase_name) /* ---------------------------------------------------------------------- */ int Phreeqc:: -saturation_index(const char* phase_name, LDBLE * iap, LDBLE * si) +saturation_index(const char* phase_name, LDBLE* iap, LDBLE* si) /* ---------------------------------------------------------------------- */ { class rxn_token* rxn_ptr; @@ -2062,7 +2075,7 @@ sum_match_ss(const char* mytemplate, const char* name) /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -list_ss(std::string ss_name, cxxNameDouble & composition) +list_ss(std::string ss_name, cxxNameDouble& composition) /* ---------------------------------------------------------------------- */ { LDBLE tot = 0; @@ -2711,7 +2724,7 @@ total_mole(const char* total_name) /* ---------------------------------------------------------------------- */ int Phreeqc:: -get_edl_species(cxxSurfaceCharge & charge_ref) +get_edl_species(cxxSurfaceCharge& charge_ref) /* ---------------------------------------------------------------------- */ { @@ -2749,7 +2762,7 @@ get_edl_species(cxxSurfaceCharge & charge_ref) } /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -edl_species(const char* surf_name, LDBLE * count, char*** names, LDBLE * *moles, LDBLE * area, LDBLE * thickness) +edl_species(const char* surf_name, LDBLE* count, char*** names, LDBLE** moles, LDBLE* area, LDBLE* thickness) /* ---------------------------------------------------------------------- */ { /* @@ -2806,8 +2819,8 @@ edl_species(const char* surf_name, LDBLE * count, char*** names, LDBLE * *moles, } /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -system_total(const char* total_name, LDBLE * count, char*** names, - char*** types, LDBLE * *moles, int isort) +system_total(const char* total_name, LDBLE* count, char*** names, + char*** types, LDBLE** moles, int isort) /* ---------------------------------------------------------------------- */ { /* @@ -2922,7 +2935,7 @@ system_total(const char* total_name, LDBLE * count, char*** names, /* ---------------------------------------------------------------------- */ std::string Phreeqc:: -kinetics_formula(std::string kin_name, cxxNameDouble & stoichiometry) +kinetics_formula(std::string kin_name, cxxNameDouble& stoichiometry) /* ---------------------------------------------------------------------- */ { /* @@ -2973,7 +2986,7 @@ kinetics_formula(std::string kin_name, cxxNameDouble & stoichiometry) } /* ---------------------------------------------------------------------- */ std::string Phreeqc:: -phase_formula(std::string phase_name, cxxNameDouble & stoichiometry) +phase_formula(std::string phase_name, cxxNameDouble& stoichiometry) /* ---------------------------------------------------------------------- */ { /* @@ -2996,7 +3009,7 @@ phase_formula(std::string phase_name, cxxNameDouble & stoichiometry) } /* ---------------------------------------------------------------------- */ std::string Phreeqc:: -species_formula(std::string phase_name, cxxNameDouble & stoichiometry) +species_formula(std::string phase_name, cxxNameDouble& stoichiometry) /* ---------------------------------------------------------------------- */ { /* @@ -3186,13 +3199,13 @@ int Phreeqc:: system_total_aq(void) /* ---------------------------------------------------------------------- */ { - /* - * Provides total moles in system and lists of species/phases in sort order - */ +/* + * Provides total moles in system and lists of species/phases in sort order + */ int i; - /* - * find total moles in aq, surface, and exchange - */ +/* + * find total moles in aq, surface, and exchange + */ for (i = 0; i < (int)this->s_x.size(); i++) { //if (s_x[i]->type != AQ) @@ -3213,13 +3226,13 @@ int Phreeqc:: system_total_ex(void) /* ---------------------------------------------------------------------- */ { - /* - * Provides total moles in system and lists of species/phases in sort order - */ +/* + * Provides total moles in system and lists of species/phases in sort order + */ int i; - /* - * find total moles in aq, surface, and exchange - */ +/* + * find total moles in aq, surface, and exchange + */ for (i = 0; i < (int)this->s_x.size(); i++) { if (s_x[i]->type != EX) @@ -3241,13 +3254,13 @@ int Phreeqc:: system_total_surf(void) /* ---------------------------------------------------------------------- */ { - /* - * Provides total moles in system and lists of species/phases in sort order - */ +/* + * Provides total moles in system and lists of species/phases in sort order + */ int i; - /* - * find total moles in aq, surface, and exchange - */ +/* + * find total moles in aq, surface, and exchange + */ for (i = 0; i < (int)this->s_x.size(); i++) { if (s_x[i]->type != SURF) @@ -3266,20 +3279,20 @@ int Phreeqc:: system_total_gas(void) /* ---------------------------------------------------------------------- */ { - /* - * Provides total moles in system and lists of species/phases in sort order - */ +/* + * Provides total moles in system and lists of species/phases in sort order + */ int i; - /* - * find total in gas phase - */ +/* + * find total in gas phase + */ if (use.Get_gas_phase_ptr() == NULL) return (OK); - cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr(); + cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++) { - class phase* phase_ptr = phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), + class phase *phase_ptr = phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), &i, FALSE); assert(phase_ptr); size_t count_sys = sys.size(); @@ -3296,24 +3309,24 @@ int Phreeqc:: system_total_equi(void) /* ---------------------------------------------------------------------- */ { - /* - * Equilibrium phases - */ +/* + * Equilibrium phases + */ if (use.Get_pp_assemblage_ptr() == NULL) return (OK); std::map comps = use.Get_pp_assemblage_ptr()->Get_pp_assemblage_comps(); std::map ::iterator it = comps.begin(); - for (; it != comps.end(); it++) + for ( ; it != comps.end(); it++) { - cxxPPassemblageComp* comp_ptr = &(it->second); - int l; - class phase* phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); - size_t count_sys = sys.size(); - sys.resize(count_sys + 1); - sys[count_sys].name = string_duplicate(phase_ptr->name); - sys[count_sys].moles = equi_phase(sys[count_sys].name); - sys_tot += sys[count_sys].moles; - sys[count_sys].type = string_duplicate("equi"); + cxxPPassemblageComp *comp_ptr = &(it->second); + int l; + class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); + size_t count_sys = sys.size(); + sys.resize(count_sys + 1); + sys[count_sys].name = string_duplicate(phase_ptr->name); + sys[count_sys].moles = equi_phase(sys[count_sys].name); + sys_tot += sys[count_sys].moles; + sys[count_sys].type = string_duplicate("equi"); } return (OK); } @@ -3322,21 +3335,21 @@ int Phreeqc:: system_total_kin(void) /* ---------------------------------------------------------------------- */ { - /* - * Equilibrium phases - */ +/* + * Equilibrium phases + */ if (use.Get_kinetics_ptr() == NULL) return (OK); std::vector comps = use.Get_kinetics_ptr()->Get_kinetics_comps(); - for (size_t i = 0; i < comps.size(); i++) + for (size_t i=0 ; i < comps.size(); i++) { - cxxKineticsComp* comp_ptr = &comps[i]; - size_t count_sys = sys.size(); - sys.resize(count_sys + 1); - sys[count_sys].name = string_duplicate(comp_ptr->Get_rate_name().c_str()); - sys[count_sys].moles = comp_ptr->Get_m(); - sys_tot += sys[count_sys].moles; - sys[count_sys].type = string_duplicate("kin"); + cxxKineticsComp *comp_ptr = &comps[i]; + size_t count_sys = sys.size(); + sys.resize(count_sys + 1); + sys[count_sys].name = string_duplicate(comp_ptr->Get_rate_name().c_str()); + sys[count_sys].moles = comp_ptr->Get_m(); + sys_tot += sys[count_sys].moles; + sys[count_sys].type = string_duplicate("kin"); } return (OK); } @@ -3345,24 +3358,24 @@ int Phreeqc:: system_total_ss(void) /* ---------------------------------------------------------------------- */ { - /* - * Provides total moles in system and lists of species/phases in sort order - */ +/* + * Provides total moles in system and lists of species/phases in sort order + */ - /* - * Solid solutions - */ +/* + * Solid solutions + */ if (use.Get_ss_assemblage_ptr() == NULL) return (OK); - std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); + std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); for (size_t k = 0; k < ss_ptrs.size(); k++) { - cxxSS* ss_ptr = ss_ptrs[k]; + cxxSS *ss_ptr = ss_ptrs[k]; for (size_t i = 0; i < ss_ptr->Get_ss_comps().size(); i++) { - cxxSScomp* comp_ptr = &(ss_ptr->Get_ss_comps()[i]); + cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[i]); int l; - class phase* phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); + class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); size_t count_sys = sys.size(); sys.resize(count_sys + 1); sys[count_sys].name = string_duplicate(phase_ptr->name); @@ -3375,19 +3388,19 @@ system_total_ss(void) } /* ---------------------------------------------------------------------- */ int Phreeqc:: -system_total_elt(const char* total_name) +system_total_elt(const char *total_name) /* ---------------------------------------------------------------------- */ { - /* - * Provides total moles in system and lists of species/phases in sort order - */ +/* + * Provides total moles in system and lists of species/phases in sort order + */ int i, j, k; LDBLE molality, moles_excess, moles_surface, mass_water_surface; char name[MAX_LENGTH]; - /* - * find total moles in aq, surface, and exchange - */ +/* + * find total moles in aq, surface, and exchange + */ for (i = 0; i < (int)this->s_x.size(); i++) { count_elts = 0; @@ -3452,7 +3465,7 @@ system_total_elt(const char* total_name) { if (x[k]->type != SURFACE_CB) continue; - cxxSurfaceCharge* charge_ptr = use.Get_surface_ptr()->Find_charge(x[k]->surface_charge); + cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[k]->surface_charge); i++; /* * Loop through all surface components, calculate each H2O surface (diffuse layer), @@ -3469,8 +3482,8 @@ system_total_elt(const char* total_name) moles_excess = mass_water_aq_x * molality * (charge_ptr->Get_g_map()[s_x[j]->z].Get_g() * s_x[j]->erm_ddl + - mass_water_surface / mass_water_aq_x * (s_x[j]->erm_ddl - - 1)); + mass_water_surface / mass_water_aq_x * (s_x[j]->erm_ddl - + 1)); moles_surface = mass_water_surface * molality + moles_excess; /* * Accumulate elements in diffuse layer @@ -3498,9 +3511,9 @@ system_total_elt(const char* total_name) } } } - /* - * find total moles in mineral phases - */ +/* + * find total moles in mineral phases + */ if (use.Get_pp_assemblage_in() == TRUE && use.Get_pp_assemblage_ptr() != NULL) { for (i = 0; i < count_unknowns; i++) @@ -3509,7 +3522,7 @@ system_total_elt(const char* total_name) continue; //std::map::iterator it; //it = pp_assemblage_ptr->Get_pp_assemblage_comps().find(x[i]->pp_assemblage_comp_name); - cxxPPassemblageComp* comp_ptr = (cxxPPassemblageComp*)x[i]->pp_assemblage_comp_ptr; + cxxPPassemblageComp * comp_ptr = (cxxPPassemblageComp * ) x[i]->pp_assemblage_comp_ptr; //if (it->second.Get_add_formula().size() > 0) if (comp_ptr->Get_add_formula().size() > 0) continue; @@ -3517,7 +3530,7 @@ system_total_elt(const char* total_name) paren_count = 0; int j; //class phase * phase_ptr = phase_bsearch(x[i]->pp_assemblage_comp_name, &j, FALSE); - class phase* phase_ptr = x[i]->phase; + class phase * phase_ptr = x[i]->phase; add_elt_list(phase_ptr->next_elt, x[i]->moles); elt_list_combine(); for (j = 0; j < count_elts; j++) @@ -3535,26 +3548,26 @@ system_total_elt(const char* total_name) } } } - /* - * Solid solutions - */ +/* + * Solid solutions + */ if (use.Get_ss_assemblage_ptr() != NULL) { - std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); + std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); for (size_t k = 0; k < ss_ptrs.size(); k++) { - cxxSS* ss_ptr = ss_ptrs[k]; + cxxSS *ss_ptr = ss_ptrs[k]; if (ss_ptr->Get_ss_in()) { for (size_t i = 0; i < ss_ptr->Get_ss_comps().size(); i++) { - cxxSScomp* comp_ptr = &(ss_ptr->Get_ss_comps()[i]); + cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[i]); int l; - class phase* phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); + class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); count_elts = 0; paren_count = 0; add_elt_list(phase_ptr->next_elt, - comp_ptr->Get_moles()); + comp_ptr->Get_moles()); elt_list_combine(); for (j = 0; j < count_elts; j++) { @@ -3574,15 +3587,15 @@ system_total_elt(const char* total_name) } } } - /* - * find total in gas phase - */ +/* + * find total in gas phase + */ if (use.Get_gas_phase_ptr() != NULL) { - cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr(); + cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++) { - class phase* phase_ptr = + class phase *phase_ptr = phase_bsearch(gas_phase_ptr->Get_gas_comps()[i].Get_phase_name().c_str(), &k, FALSE); assert(phase_ptr); if (phase_ptr->in == TRUE) @@ -3615,19 +3628,19 @@ system_total_elt(const char* total_name) /* ---------------------------------------------------------------------- */ int Phreeqc:: -system_total_elt_secondary(const char* total_name) +system_total_elt_secondary(const char *total_name) /* ---------------------------------------------------------------------- */ { - /* - * Provides total moles in system and lists of species/phases in sort order - */ +/* + * Provides total moles in system and lists of species/phases in sort order + */ int i, j, k, l; LDBLE molality, moles_excess, moles_surface, mass_water_surface, sum, coef; char name[MAX_LENGTH]; - /* - * find total moles in aq, surface, and exchange - */ +/* + * find total moles in aq, surface, and exchange + */ for (i = 0; i < (int)this->s_x.size(); i++) { count_elts = 0; @@ -3693,7 +3706,7 @@ system_total_elt_secondary(const char* total_name) { if (x[k]->type != SURFACE_CB) continue; - cxxSurfaceCharge* charge_ptr = use.Get_surface_ptr()->Find_charge(x[k]->surface_charge); + cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[k]->surface_charge); i++; /* * Loop through all surface components, calculate each H2O surface (diffuse layer), @@ -3744,9 +3757,9 @@ system_total_elt_secondary(const char* total_name) } } } - /* - * find total moles in mineral phases - */ +/* + * find total moles in mineral phases + */ if (use.Get_pp_assemblage_in() == TRUE && use.Get_pp_assemblage_ptr() != NULL) { for (i = 0; i < count_unknowns; i++) @@ -3755,7 +3768,7 @@ system_total_elt_secondary(const char* total_name) continue; //std::map::iterator it; //it = pp_assemblage_ptr->Get_pp_assemblage_comps().find(x[i]->pp_assemblage_comp_name); - cxxPPassemblageComp* comp_ptr = (cxxPPassemblageComp*)x[i]->pp_assemblage_comp_ptr; + cxxPPassemblageComp * comp_ptr = (cxxPPassemblageComp * ) x[i]->pp_assemblage_comp_ptr; //if (it->second.Get_add_formula().size() > 0) if (comp_ptr->Get_add_formula().size() > 0) continue; @@ -3763,8 +3776,8 @@ system_total_elt_secondary(const char* total_name) paren_count = 0; int j; //class phase * phase_ptr = phase_bsearch(x[i]->pp_assemblage_comp_name, &j, FALSE); - class phase* phase_ptr = x[i]->phase; - add_elt_list(phase_ptr->next_sys_total, x[i]->moles); + class phase * phase_ptr = x[i]->phase; + add_elt_list(phase_ptr->next_sys_total, x[i]->moles); elt_list_combine(); for (j = 0; j < count_elts; j++) { @@ -3782,26 +3795,26 @@ system_total_elt_secondary(const char* total_name) } } } - /* - * Solid solutions - */ +/* + * Solid solutions + */ if (use.Get_ss_assemblage_ptr() != NULL) { - std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); + std::vector ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize(); for (size_t i = 0; i < ss_ptrs.size(); i++) { - cxxSS* ss_ptr = ss_ptrs[i]; + cxxSS *ss_ptr = ss_ptrs[i]; if (ss_ptr->Get_ss_in()) { for (size_t k = 0; k < ss_ptr->Get_ss_comps().size(); k++) { - cxxSScomp* comp_ptr = &(ss_ptr->Get_ss_comps()[k]); + cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[k]); int l; - class phase* phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); + class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); count_elts = 0; paren_count = 0; add_elt_list(phase_ptr->next_sys_total, - comp_ptr->Get_moles()); + comp_ptr->Get_moles()); elt_list_combine(); for (j = 0; j < count_elts; j++) { @@ -3821,15 +3834,15 @@ system_total_elt_secondary(const char* total_name) } } } - /* - * find total in gas phase - */ +/* + * find total in gas phase + */ if (use.Get_gas_phase_ptr() != NULL) { - cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr(); - for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++) + cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr(); + for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++) { - class phase* phase_ptr = + class phase *phase_ptr = phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), &i, FALSE); assert(phase_ptr); if (phase_ptr->in == TRUE) @@ -3837,13 +3850,13 @@ system_total_elt_secondary(const char* total_name) count_elts = 0; paren_count = 0; add_elt_list(phase_ptr->next_sys_total, - phase_ptr->moles_x); + phase_ptr->moles_x); elt_list_combine(); /* * Look for element */ - for (size_t j1 = 0; j1 < (size_t)count_elts; j1++) + for (size_t j1 = 0; j1 < (size_t) count_elts; j1++) { if (strcmp(elt_list[j1].elt->name, total_name) == 0) { @@ -3867,7 +3880,7 @@ int Phreeqc:: solution_number(void) /* ---------------------------------------------------------------------- */ { - Phreeqc* PhreeqcPtr = this; + Phreeqc * PhreeqcPtr = this; int soln_no = -999; if (PhreeqcPtr->state == TRANSPORT) { @@ -3900,17 +3913,17 @@ solution_number(void) } /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -solution_sum_secondary(const char* total_name) +solution_sum_secondary(const char *total_name) /* ---------------------------------------------------------------------- */ { - /* - * Provides total moles in system and lists of species/phases in sort order - */ +/* + * Provides total moles in system and lists of species/phases in sort order + */ int i, j; LDBLE sum; - /* - * find total moles in aq, surface, and exchange - */ +/* + * find total moles in aq, surface, and exchange + */ sum = 0; for (i = 0; i < (int)this->s_x.size(); i++) { @@ -3944,13 +3957,13 @@ solution_sum_secondary(const char* total_name) /* ---------------------------------------------------------------------- */ int Phreeqc:: -system_species_compare(const void* ptr1, const void* ptr2) +system_species_compare(const void *ptr1, const void *ptr2) /* ---------------------------------------------------------------------- */ { - const class system_species* a, * b; + const class system_species *a, *b; - a = (const class system_species*)ptr1; - b = (const class system_species*)ptr2; + a = (const class system_species *) ptr1; + b = (const class system_species *) ptr2; if (a->moles < b->moles) return (1); if (a->moles > b->moles) @@ -3970,21 +3983,21 @@ system_species_compare_name(const void* ptr1, const void* ptr2) /* ---------------------------------------------------------------------- */ int Phreeqc:: -system_total_solids(cxxExchange * exchange_ptr, - cxxPPassemblage * pp_assemblage_ptr, - cxxGasPhase * gas_phase_ptr, - cxxSSassemblage * ss_assemblage_ptr, - cxxSurface * surface_ptr) - /* ---------------------------------------------------------------------- */ +system_total_solids(cxxExchange *exchange_ptr, + cxxPPassemblage *pp_assemblage_ptr, + cxxGasPhase *gas_phase_ptr, + cxxSSassemblage *ss_assemblage_ptr, + cxxSurface *surface_ptr) +/* ---------------------------------------------------------------------- */ { - /* - * Provides total moles in solid phases - */ +/* + * Provides total moles in solid phases + */ count_elts = 0; paren_count = 0; - /* - * find total moles in exchanger - */ +/* + * find total moles in exchanger + */ if (exchange_ptr != NULL) { for (size_t i = 0; i < exchange_ptr->Get_exchange_comps().size(); i++) @@ -4001,17 +4014,17 @@ system_total_solids(cxxExchange * exchange_ptr, } if (ss_assemblage_ptr != NULL) { - std::vector ss_ptrs = ss_assemblage_ptr->Vectorize(); + std::vector ss_ptrs = ss_assemblage_ptr->Vectorize(); for (size_t i = 0; i < ss_ptrs.size(); i++) { - cxxSS* ss_ptr = ss_ptrs[i]; + cxxSS *ss_ptr = ss_ptrs[i]; for (size_t j = 0; j < ss_ptr->Get_ss_comps().size(); j++) { - cxxSScomp* comp_ptr = &(ss_ptr->Get_ss_comps()[j]); + cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[j]); int l; - class phase* phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); + class phase *phase_ptr = phase_bsearch(comp_ptr->Get_name().c_str(), &l, FALSE); add_elt_list(phase_ptr->next_elt, - comp_ptr->Get_moles()); + comp_ptr->Get_moles()); } } } @@ -4020,7 +4033,7 @@ system_total_solids(cxxExchange * exchange_ptr, for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++) { int i; - class phase* phase_ptr = + class phase *phase_ptr = phase_bsearch(gas_phase_ptr->Get_gas_comps()[j].Get_phase_name().c_str(), &i, FALSE); add_elt_list(phase_ptr->next_elt, gas_phase_ptr->Get_gas_comps()[j].Get_moles()); } @@ -4028,13 +4041,13 @@ system_total_solids(cxxExchange * exchange_ptr, if (pp_assemblage_ptr != NULL) { std::map::iterator it; - it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin(); - for (; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++) + it = pp_assemblage_ptr->Get_pp_assemblage_comps().begin(); + for ( ; it != pp_assemblage_ptr->Get_pp_assemblage_comps().end(); it++) { int j; - class phase* phase_ptr = phase_bsearch(it->first.c_str(), &j, FALSE); + class phase * phase_ptr = phase_bsearch(it->first.c_str(), &j, FALSE); add_elt_list(phase_ptr->next_elt, - it->second.Get_moles()); + it->second.Get_moles()); } } elt_list_combine(); @@ -4042,14 +4055,14 @@ system_total_solids(cxxExchange * exchange_ptr, } LDBLE Phreeqc:: -iso_value(const char* total_name) +iso_value(const char *total_name) { int j; char token[MAX_LENGTH]; char my_total_name[MAX_LENGTH]; Utilities::strcpy_safe(token, MAX_LENGTH, ""); Utilities::strcpy_safe(my_total_name, MAX_LENGTH, total_name); - while (replace(" ", "_", my_total_name)); + while (replace(" ","_",my_total_name)); for (j = 0; j < (int)isotope_ratio.size(); j++) { if (isotope_ratio[j]->ratio == MISSING) @@ -4059,8 +4072,8 @@ iso_value(const char* total_name) return (isotope_ratio[j]->converted_ratio); } Utilities::strcpy_safe(my_total_name, MAX_LENGTH, total_name); - while (replace("[", "", my_total_name)); - while (replace("]", "", my_total_name)); + while (replace("[","",my_total_name)); + while (replace("]","",my_total_name)); Utilities::strcat_safe(token, MAX_LENGTH, "R("); Utilities::strcat_safe(token, MAX_LENGTH, my_total_name); Utilities::strcat_safe(token, MAX_LENGTH, ")"); @@ -4075,16 +4088,16 @@ iso_value(const char* total_name) return -1000.; } -char* Phreeqc:: -iso_unit(const char* total_name) +char * Phreeqc:: +iso_unit(const char *total_name) { int j; char token[MAX_LENGTH], unit[MAX_LENGTH]; - class master_isotope* master_isotope_ptr; + class master_isotope *master_isotope_ptr; char my_total_name[MAX_LENGTH]; Utilities::strcpy_safe(token, MAX_LENGTH, ""); Utilities::strcpy_safe(my_total_name, MAX_LENGTH, total_name); - while (replace(" ", "_", my_total_name)); + while (replace(" ","_",my_total_name)); Utilities::strcpy_safe(unit, MAX_LENGTH, "unknown"); for (j = 0; j < (int)isotope_ratio.size(); j++) { @@ -4100,8 +4113,8 @@ iso_unit(const char* total_name) return string_duplicate(unit); } Utilities::strcpy_safe(my_total_name, MAX_LENGTH, total_name); - while (replace("[", "", my_total_name)); - while (replace("]", "", my_total_name)); + while (replace("[","",my_total_name)); + while (replace("]","",my_total_name)); Utilities::strcat_safe(token, MAX_LENGTH, "R("); Utilities::strcat_safe(token, MAX_LENGTH, my_total_name); Utilities::strcat_safe(token, MAX_LENGTH, ")"); @@ -4122,13 +4135,13 @@ iso_unit(const char* total_name) } int Phreeqc:: -basic_compile(const char* commands, void** lnbase, void** vbase, void** lpbase) +basic_compile(const char *commands, void **lnbase, void **vbase, void **lpbase) { return this->basic_interpreter->basic_compile(commands, lnbase, vbase, lpbase); } int Phreeqc:: -basic_run(char* commands, void* lnbase, void* vbase, void* lpbase) +basic_run(char *commands, void *lnbase, void *vbase, void *lpbase) { return this->basic_interpreter->basic_run(commands, lnbase, vbase, lpbase); } @@ -4145,7 +4158,7 @@ basic_free(void) #include "BasicCallback.h" double Phreeqc:: -basic_callback(double x1, double x2, const char* str) +basic_callback(double x1, double x2, const char * str) { if (this->basicCallback) { @@ -4158,10 +4171,10 @@ basic_callback(double x1, double x2, const char* str) #ifdef IPHREEQC_NO_FORTRAN_MODULE double Phreeqc:: -basic_callback(double x1, double x2, char* str) +basic_callback(double x1, double x2, char * str) #else double Phreeqc:: -basic_callback(double x1, double x2, const char* str) +basic_callback(double x1, double x2, const char * str) #endif { double local_x1 = x1; @@ -4169,35 +4182,35 @@ basic_callback(double x1, double x2, const char* str) if (basic_callback_ptr != NULL) { - return (*basic_callback_ptr) (x1, x2, (const char*)str, basic_callback_cookie); + return (*basic_callback_ptr) (x1, x2, (const char *) str, basic_callback_cookie); } if (basic_fortran_callback_ptr != NULL) { #ifdef IPHREEQC_NO_FORTRAN_MODULE - return (*basic_fortran_callback_ptr) (&local_x1, &local_x2, str, (int)strlen(str)); + return (*basic_fortran_callback_ptr) (&local_x1, &local_x2, str, (int) strlen(str)); #else - return (*basic_fortran_callback_ptr) (&local_x1, &local_x2, str, (int)strlen(str)); + return (*basic_fortran_callback_ptr) (&local_x1, &local_x2, str, (int) strlen(str)); #endif } return 0; } -void -Phreeqc::register_basic_callback(double (*fcn)(double x1, double x2, const char* str, void* cookie), void* cookie1) +void +Phreeqc::register_basic_callback(double (*fcn)(double x1, double x2, const char *str, void *cookie), void *cookie1) { this->basic_callback_ptr = fcn; this->basic_callback_cookie = cookie1; } #ifdef IPHREEQC_NO_FORTRAN_MODULE -void -Phreeqc::register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, char* str, size_t l)) +void +Phreeqc::register_fortran_basic_callback(double ( *fcn)(double *x1, double *x2, char *str, size_t l)) { this->basic_fortran_callback_ptr = fcn; } #else -void -Phreeqc::register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, const char* str, int l)) +void +Phreeqc::register_fortran_basic_callback(double ( *fcn)(double *x1, double *x2, const char *str, int l)) { this->basic_fortran_callback_ptr = fcn; } diff --git a/src/class_main.cpp b/src/class_main.cpp index 03fb3e401..731f02274 100644 --- a/src/class_main.cpp +++ b/src/class_main.cpp @@ -299,7 +299,7 @@ write_banner(void) /* version */ #ifdef NPP - len = snprintf(buffer, sizeof(buffer), "* PHREEQC-%s *", "3.7.1"); + len = sprintf(buffer, "* PHREEQC-%s *", "3.7.3"); #else len = snprintf(buffer, sizeof(buffer), "* PHREEQC-%s *", "@VERSION@"); #endif @@ -323,7 +323,7 @@ write_banner(void) /* date */ #ifdef NPP - len = snprintf(buffer, sizeof(buffer), "%s", "March 20, 2023"); + len = sprintf(buffer, "%s", "March 14, 2024, with bug-fixes and new items"); #else len = snprintf(buffer, sizeof(buffer), "%s", "@VER_DATE@"); #endif @@ -507,7 +507,7 @@ process_file_names(int argc, char *argv[], std::istream **db_cookie, output_msg(sformatf(" Input file: %s\n", in_file.c_str())); output_msg(sformatf(" Output file: %s\n", out_file.c_str())); #ifdef NPP - output_msg(sformatf("Using PHREEQC: version 3.7.3, compiled March 20, 2023\n")); + output_msg(sformatf("Using PHREEQC: version 3.7.3, compiled March 14, 2024, with bug-fixes and new items\n")); #endif output_msg(sformatf("Database file: %s\n\n", token.c_str())); #ifdef NPP diff --git a/src/gases.cpp b/src/gases.cpp index 9f71089f4..bfcc64d74 100644 --- a/src/gases.cpp +++ b/src/gases.cpp @@ -606,11 +606,10 @@ calc_PR(void) { phi = B_r * (rz - 1) - log(rz - B) + A / (2.828427 * B) * (B_r - 2.0 * phase_ptr->pr_aa_sum2 / a_aa_sum) * log((rz + 2.41421356 * B) / (rz - 0.41421356 * B)); - //phi = (phi > 4.44 ? 4.44 : (phi < -3 ? -3 : phi)); phi = (phi > 4.44 ? 4.44 : (phi < -4.6 ? -4.6 : phi)); } else - phi = -3.0; // fugacity coefficient = 0.05 + phi = -4.6; // fugacity coefficient = 0.01 phase_ptr->pr_phi = exp(phi); phase_ptr->pr_si_f = phi / LOG_10; // pr_si_f updated // **** diff --git a/src/global_structures.h b/src/global_structures.h index c4672cfe0..e9d82f9d3 100644 --- a/src/global_structures.h +++ b/src/global_structures.h @@ -716,9 +716,10 @@ class species dw = 0; // correct Dw for temperature: Dw(TK) = Dw(298.15) * exp(dw_t / TK - dw_t / 298.15) dw_t = 0; - // parms for calc'ng SC = SC0 * exp(-dw_a * z * mu^0.5 / (1 + DH_B * dw_a2 * mu^0.5)) + // parms for calc'ng SC = SC0 * exp(-dw_a * z * mu^0.5 / (1 + DH_B * dw_a2 * mu^0.5) / (1 + mu^dw_a3)) dw_a = 0; dw_a2 = 0; + dw_a3 = 0; dw_a_visc = 0; // viscosity correction of SC dw_t_SC = 0; // contribution to SC, for calc'ng transport number with BASIC dw_t_visc = 0; // contribution to viscosity @@ -781,6 +782,7 @@ class species LDBLE dw_t; LDBLE dw_a; LDBLE dw_a2; + LDBLE dw_a3; LDBLE dw_a_visc; LDBLE dw_t_SC; LDBLE dw_t_visc; diff --git a/src/integrate.cpp b/src/integrate.cpp index 8f20cd277..f21236961 100644 --- a/src/integrate.cpp +++ b/src/integrate.cpp @@ -733,58 +733,78 @@ calc_all_donnan(void) { bool converge; int cd_m; - LDBLE new_g, f_psi, surf_chrg_eq, psi_avg, f_sinh, A_surf, ratio_aq, ratio_aq_tot, co_ion; - LDBLE new_g2, f_psi2, surf_chrg_eq2, psi_avg2, dif, var1; + LDBLE new_g, f_psi, surf_chrg_eq, psi_avg, f_sinh, A_surf, ratio_aq, ratio_surf_aq, co_ion; + LDBLE new_g2, f_psi2, surf_chrg_eq2, psi_avg2, dif, var1, viscos; + cxxSurface *surf_ptr = use.Get_surface_ptr(); - if (use.Get_surface_ptr() == NULL) + if (surf_ptr == NULL) return (OK); f_sinh = sqrt(8000.0 * eps_r * EPSILON_ZERO * (R_KJ_DEG_MOL * 1000.0) * tk_x * mu_x); - bool only_count = use.Get_surface_ptr()->Get_only_counter_ions(); - bool correct_GC = use.Get_surface_ptr()->Get_correct_GC(); + bool only_count = surf_ptr->Get_only_counter_ions(); + bool correct_D = surf_ptr->Get_correct_D(); /* calculate g for each surface... */ - if (!calculating_deriv || use.Get_surface_ptr()->Get_debye_lengths() || - correct_GC) // DL_pitz && correct_GC + if (!calculating_deriv || surf_ptr->Get_debye_lengths() || + correct_D) // DL_pitz && correct_D initial_surface_water(); - LDBLE nDbl = 1; - if (correct_GC) + // z1, z2, fr_cat2 are the counter-ions, z_1, z_2, fr_ani2 are for co-ions. + LDBLE nDbl = 1, db_lim = 2, f_free, fr_cat2, fr_ani2; + LDBLE z1, z2, z_1, z_2; + z1 = z2 = z_1 = z_2 = f_free = fr_cat2 = fr_ani2 = 0; + /* + * sum eq of each charge number in solution... + */ + std::map::iterator it; + for (it = charge_group_map.begin(); it != charge_group_map.end(); it++) + { + it->second = 0.0; + } + charge_group_map.clear(); + for (int i = 0; i < (int)this->s_x.size(); i++) + { + if (s_x[i]->type > HPLUS) + continue; + charge_group_map[s_x[i]->z] += s_x[i]->z * s_x[i]->moles * s_x[i]->erm_ddl; + } + for (it = charge_group_map.begin(); it != charge_group_map.end(); it++) + { + if (it->first < -1.5) { z_2 += it->second; continue; } + else if (it->first < 0) { z_1 += it->second; continue; } + else if (it->first < 1.5) { z1 += it->second; continue; } + else { z2 += it->second; continue; } + } + if (correct_D) { - if ((nDbl = use.Get_surface_ptr()->Get_debye_lengths()) == 0) + if ((nDbl = surf_ptr->Get_debye_lengths()) == 0) { LDBLE debye_length = f_sinh / (F_C_MOL * mu_x * 4e3); - nDbl = use.Get_surface_ptr()->Get_thickness() / debye_length; - //use.Get_surface_ptr()->Set_debye_lengths(nDbl); + nDbl = surf_ptr->Get_thickness() / debye_length; + } + fr_ani2 = z_2 / (z_1 + z_2); + fr_cat2 = z2 / (z1 + z2); + db_lim = 2 - 0.5 * (fr_cat2 + fr_ani2); + if (nDbl > db_lim) + { + f_free = 1 - db_lim / nDbl; + if (f_free < 0) f_free = 0; } } converge = TRUE; + viscos = 0; for (int j = 0; j < count_unknowns; j++) { if (x[j]->type != SURFACE_CB) continue; - cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge); + cxxSurfaceCharge *charge_ptr = surf_ptr->Find_charge(x[j]->surface_charge); if (debug_diffuse_layer == TRUE) output_msg(sformatf("Calc_all_g, X[%d]\n", j)); - /* - * sum eq of each charge number in solution... - */ - std::map::iterator it; - for (it = charge_group_map.begin(); it != charge_group_map.end(); it++) - { - it->second = 0.0; - } - charge_group_map.clear(); - for (int i = 0; i < (int)this->s_x.size(); i++) - { - if (s_x[i]->type > HPLUS) - continue; - charge_group_map[s_x[i]->z] += s_x[i]->z * s_x[i]->moles * s_x[i]->erm_ddl; - } + /* find surface charge from potential... */ A_surf = charge_ptr->Get_specific_area() * charge_ptr->Get_grams(); - if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC) + if (surf_ptr->Get_type() == cxxSurface::CD_MUSIC) { f_psi = x[(size_t)j + 2]->master[0]->s->la * LOG_10; /* -FPsi/RT */ f_psi = f_psi / 2; @@ -797,7 +817,7 @@ calc_all_donnan(void) } surf_chrg_eq = A_surf * f_sinh * sinh(f_psi) / F_C_MOL; LDBLE lim_seq = 5e3; - if (correct_GC) lim_seq = 5e1; + if (correct_D) lim_seq = 5e3; if (fabs(surf_chrg_eq) > lim_seq) { surf_chrg_eq = (surf_chrg_eq < 0 ? -lim_seq : lim_seq); @@ -816,23 +836,24 @@ calc_all_donnan(void) std::vector zcorr(charge_group_map.size()); std::vector zcorr2(charge_group_map.size()); //LDBLE fD = 0; - psi_avg = calc_psi_avg(charge_ptr, surf_chrg_eq, nDbl, zcorr); - psi_avg2 = calc_psi_avg(charge_ptr, surf_chrg_eq2, nDbl, zcorr2); + psi_avg = calc_psi_avg(charge_ptr, surf_chrg_eq, nDbl, f_free, zcorr); + psi_avg2 = calc_psi_avg(charge_ptr, surf_chrg_eq2, nDbl, f_free, zcorr2); /*output_msg(sformatf( "psi's %e %e %e\n", f_psi, psi_avg, surf_chrg_eq)); */ /* fill in g's */ ratio_aq = charge_ptr->Get_mass_water() / mass_water_aq_x; - ratio_aq_tot = charge_ptr->Get_mass_water() / mass_water_bulk_x; - + ratio_surf_aq = charge_ptr->Get_mass_water() / mass_water_surfaces_x; + //ratio_surf_aq = charge_ptr->Get_mass_water() / mass_water_bulk_x; + if (correct_D) + ratio_aq *= (1 - f_free); int z_iter = 0; for (it = charge_group_map.begin(); it != charge_group_map.end(); it++) { LDBLE z = it->first, z1 = z; co_ion = surf_chrg_eq * z; - if (correct_GC) + if (correct_D) z1 = zcorr[z_iter]; - //z1 *= cgc[0] * pow(z_factor, abs(z)); if (!ratio_aq) { @@ -878,18 +899,18 @@ calc_all_donnan(void) /* save Boltzmann factor * water fraction for MCD calc's in transport */ if (converge) { - if (only_count) - { - if (co_ion > 0) // co-ions are not in the DL + if (only_count && co_ion > 0) // co-ions are not in the DL charge_ptr->Get_z_gMCD_map()[z] = 0; - else // assume that counter-ions have the free water conc for diffusion - charge_ptr->Get_z_gMCD_map()[z] = ratio_aq_tot; - } else - charge_ptr->Get_z_gMCD_map()[z] = (new_g / ratio_aq + 1) * ratio_aq_tot; + { + charge_ptr->Get_z_gMCD_map()[z] = (exp(cd_m * z1 * psi_avg) * (1 - f_free) + f_free) * + ratio_surf_aq;// * s_x[]->moles == mol_DL in charge_ptr + } } z_iter++; } + + charge_ptr->Set_f_free(f_free); if (debug_diffuse_layer == TRUE) { std::string name = x[j]->master[0]->elt->name; @@ -920,8 +941,9 @@ calc_init_donnan(void) /* ---------------------------------------------------------------------- */ { LDBLE f_psi, surf_chrg_eq, psi_avg, f_sinh, A_surf, ratio_aq; + cxxSurface *surf_ptr = use.Get_surface_ptr(); - if (use.Get_surface_ptr() == NULL) + if (surf_ptr == NULL) return (OK); f_sinh = //sqrt(8000.0 * EPSILON * EPSILON_ZERO * (R_KJ_DEG_MOL * 1000.0) * @@ -963,12 +985,12 @@ calc_init_donnan(void) { if (x[j]->type != SURFACE_CB) continue; - cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge); + cxxSurfaceCharge *charge_ptr = surf_ptr->Find_charge(x[j]->surface_charge); charge_ptr->Get_g_map().clear(); /* find surface charge from potential... */ A_surf = charge_ptr->Get_specific_area() * charge_ptr->Get_grams(); - if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC) + if (surf_ptr->Get_type() == cxxSurface::CD_MUSIC) { f_psi = x[(size_t)j + 2]->master[0]->s->la * LOG_10; /* -FPsi/RT */ f_psi = f_psi / 2; @@ -978,7 +1000,7 @@ calc_init_donnan(void) surf_chrg_eq = A_surf * f_sinh * sinh(f_psi) / F_C_MOL; /* find psi_avg that matches surface charge... */ - psi_avg = calc_psi_avg(charge_ptr, 0 * surf_chrg_eq, 0, zcorr); + psi_avg = calc_psi_avg(charge_ptr, 0 * surf_chrg_eq, 0, 0, zcorr); /* fill in g's */ ratio_aq = charge_ptr->Get_mass_water() / mass_water_aq_x; @@ -991,7 +1013,7 @@ calc_init_donnan(void) charge_ptr->Get_g_map()[z].Set_g(ratio_aq * (exp(-z * psi_avg) - 1)); - if (use.Get_surface_ptr()->Get_only_counter_ions() + if (surf_ptr->Get_only_counter_ions() && ((surf_chrg_eq < 0 && z < 0) || (surf_chrg_eq > 0 && z > 0))) charge_ptr->Get_g_map()[z].Set_g(-ratio_aq); @@ -1038,45 +1060,84 @@ calc_init_donnan(void) } /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -calc_psi_avg(cxxSurfaceCharge *charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, std::vector &zcorr) +calc_psi_avg(cxxSurfaceCharge *charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, LDBLE f_free, std::vector &zcorr) /* ---------------------------------------------------------------------- */ { /* * calculate the average (F * Psi / RT) that lets the DL charge counter the surface charge */ - LDBLE fd, fd1, p, /*psi_DL, */p_psi = R_KJ_DEG_MOL * tk_x / F_KJ_V_EQ, temp, ratio_aq, z, z1, z1_c, eq, co_ion, sum_counter, sum_co; - + LDBLE fd, fd1, p, /*psi_DL, */p_psi = R_KJ_DEG_MOL * tk_x / F_KJ_V_EQ, temp, ratio_aq, z, Z1, Z1_c, eq, co_ion, sum_counter, sum_co; + LDBLE z1, z2, z_1, z_2; ratio_aq = charge_ptr->Get_mass_water() / mass_water_aq_x; p = 0; if (surf_chrg_eq == 0 || ratio_aq == 0) return (0.0); else if (surf_chrg_eq < 0) - p = -0.5 * log(-surf_chrg_eq * ratio_aq / mu_x + 1); + p = -0.5 * log(-surf_chrg_eq * ratio_aq * (1 - f_free) / mu_x + 1); else if (surf_chrg_eq > 0) - p = 0.5 * log(surf_chrg_eq * ratio_aq / mu_x + 1); + p = 0.5 * log(surf_chrg_eq * ratio_aq * (1 - f_free) / mu_x + 1); /* * Optimize p in SS{s_x[i]->moles * z_i * g(p)} = -surf_chrg_eq - * g(p) = exp(-p * z_i) * ratio_aq + * g(p) = exp(-p * z_i) * ratio_aq * (1 - f_free) * Elsewhere in PHREEQC, g is the excess, after subtraction of conc's for p = 0: * g(p) = (exp(-p *z_i) - 1) * ratio_aq - * with correct_GC true: - * correct ions to better match the integrated concentrations: - z == 1? z *= 0.285 cgc[6] - z == 2? z *= 0.372 cgc[7] - z == -1? z *= cgc[0] * (mu_x**( cgc[1] * nDbl**cgc[2] * (abs(surf_chrg_eq / A_surf / 1e-6)**cgc[3] * I ** cgc[4]) - z == -2? z *= cgc[0] * (mu_x**(cgc[5] * cgc[1] * nDbl**cgc[2] * (abs(surf_chrg_eq / A_surf / 1e-6)**cgc[3] * I ** cgc[4]) + * with correct_D true and f_free > 0: + c_edl = c_free * (f_free + (1 - f_free) * exp(-p * z_i)) + * with correct_D true and f_free == 0: + * correct ions to better match the integrated PB concentrations: + Gamma = abs(surf_chrg_eq / A_surf / 1e-6) + a = cgc[1] * nDbl**cgc[2] + b = Gamma**cgc[3] / abs(log10(I)) + counter_ions... + z == 1? z1 = cgc[0] * I**(a * b) + z == 2? z2 = 2 * cgc[4] * I**(cgc[5] * a * b) + co_ions... + c = cgc[7] * nDbl**cgc[8] * Gamma**cgc[9] + z == -1? z_1 = -cgc[6] * I**(c) + z == -2? z_2 = -2 * cgc[10] * I**(c * cgc[11]) + c_edl = c_free * exp(-p * z_i) */ - cxxSurface *surf_p = use.Get_surface_ptr(); - bool correct_GC = surf_p->Get_correct_GC(), local_correct_GC = correct_GC; - bool only_count = surf_p->Get_only_counter_ions(); - LDBLE Gamma = fabs(surf_chrg_eq) / (charge_ptr->Get_specific_area() * charge_ptr->Get_grams()) / 1e-6, - cgc[10] = { 0.36, 0.1721, 0.798, 0.287, 0.1457, 1.2, 0.285, 0.372 }; - - if (!surf_p->Donnan_factors.empty()) - std::copy(surf_p->Donnan_factors.begin(), surf_p->Donnan_factors.end(), cgc); - - cgc[1] *= pow(nDbl, cgc[2]) * pow(Gamma, cgc[3]) * pow(mu_x, cgc[4]); + cxxSurface *surf_ptr = use.Get_surface_ptr(); + bool correct_D = surf_ptr->Get_correct_D(), local_correct_D = correct_D; + bool only_count = surf_ptr->Get_only_counter_ions(); + LDBLE Gamma, cgc[12] = { 0.3805, -0.0106, 1.96, 0.812, + 0.395, 2.13, + 0.380, 0.0408, 0.799, 0.594, + 0.373, 1.181 }; + if (correct_D) + { + if (f_free) + { + z1 = z2 = z_1 = z_2 = 1; + } + else + { + if (!surf_ptr->Donnan_factors.empty()) + { + std::copy(std::begin(surf_ptr->Donnan_factors), std::end(surf_ptr->Donnan_factors), cgc); + z1 = cgc[0]; + z2 = cgc[1]; + z_1 = cgc[2]; + z_2 = cgc[3]; + } + else + { + Gamma = fabs(surf_chrg_eq) / (charge_ptr->Get_specific_area() * charge_ptr->Get_grams()) / 1e-6; + LDBLE a = cgc[1] * pow(nDbl, cgc[2]), + b = pow(Gamma, cgc[3]) / abs(log10(mu_x)); + // counter_ions... + z1 = cgc[0] * pow(mu_x, (a * b)); + z2 = cgc[4] * pow(mu_x, (cgc[5] * a * b)); + if (z1 > 1) z1 = 1; + if (z2 > 1) z2 = 1; + // co_ions... + LDBLE c = cgc[7] * pow(nDbl, cgc[8]) * pow(Gamma, cgc[9]); + z_1 = cgc[6] * pow(mu_x, c); + z_2 = cgc[10] * pow(mu_x, (c * cgc[11])); + } + } + } int l_iter = 0, z_iter; sum_co = sum_counter = 0; @@ -1085,16 +1146,16 @@ calc_psi_avg(cxxSurfaceCharge *charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, std:: fd = surf_chrg_eq; fd1 = 0.0; z_iter = 0; - if (l_iter == 1 && local_correct_GC && fabs(sum_counter) < fabs(sum_co)) + if (l_iter == 1 && local_correct_D && fabs(sum_counter) < fabs(sum_co)) { - local_correct_GC = false; + local_correct_D = false; l_iter = 0; } std::map::iterator it; for (it = charge_group_map.begin(); it != charge_group_map.end(); it++) { z = it->first; - z1 = z; + Z1 = z; if (l_iter == 0) zcorr[z_iter] = z; co_ion = surf_chrg_eq * z; if (!z || (only_count && co_ion > 0)) @@ -1102,30 +1163,30 @@ calc_psi_avg(cxxSurfaceCharge *charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, std:: z_iter++; continue; } - if (nDbl && local_correct_GC) + if (nDbl && local_correct_D) { /*psi_DL = fabs(p * p_psi);*/ if (co_ion < 0) {//counter-ion - if (fabs(z) > 1) temp = cgc[7]; - else temp = cgc[6]; + if (fabs(z) > 1.5) temp = z2; + else temp = z1; sum_counter += z * temp; } else {// co-ion - if (fabs(z) > 1) temp = cgc[0] * pow(mu_x, cgc[1] * cgc[5]); - else temp = cgc[0] * pow(mu_x, cgc[1]); + if (fabs(z) > 1.5) temp = z_2; + else temp = z_1; sum_co += z * temp; } zcorr[z_iter] = z * temp; } - z1 = zcorr[z_iter]; + Z1 = zcorr[z_iter]; eq = it->second; - temp = exp(-z1 * p) * ratio_aq; + temp = exp(-Z1 * p) * ratio_aq * (1 - f_free); fd += eq * temp; - fd1 -= z1 * eq * temp; - if (z == 1) z1_c = z1; + fd1 -= Z1 * eq * temp; + if (z == 1) Z1_c = Z1; z_iter++; } fd /= -fd1; @@ -1152,7 +1213,7 @@ calc_psi_avg(cxxSurfaceCharge *charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, std:: if (debug_diffuse_layer == TRUE) output_msg(sformatf( "iter in calc_psi_avg = %d. g(+1) = %8f, surface charge = %12.4e, psi_DL = %12.3e V.\n", - l_iter, (double)(exp(-p) - 1), (double)surf_chrg_eq, (double)(p * z1_c * p_psi))); + l_iter, (double)(exp(-p) - 1), (double)surf_chrg_eq, (double)(p * Z1_c * p_psi))); return (p); } diff --git a/src/kinetics.cpp b/src/kinetics.cpp index 0472265c1..d1158e2f5 100644 --- a/src/kinetics.cpp +++ b/src/kinetics.cpp @@ -1579,7 +1579,10 @@ set_and_run(int i, int use_mix, int use_kinetics, int nsaver, converge = model(); } sum_species(); - viscosity(); + viscos = viscosity(NULL); + use.Get_solution_ptr()->Set_viscosity(viscos); + if (use.Get_surface_ptr() != NULL && dl_type_x != cxxSurface::NO_DL) + use.Get_surface_ptr()->Set_DDL_viscosity(viscosity(use.Get_surface_ptr())); return (converge); } diff --git a/src/mainsubs.cpp b/src/mainsubs.cpp index baa20e718..c57ee5fc0 100644 --- a/src/mainsubs.cpp +++ b/src/mainsubs.cpp @@ -381,7 +381,7 @@ initial_solutions(int print) } if (print == TRUE) { - snprintf(token, sizeof(token), "Initial solution %d.\t%.350s", + sprintf(token, "Initial solution %d.\t%.350s", solution_ref.Get_n_user(), solution_ref.Get_description().c_str()); dup_print(token, FALSE); } @@ -434,7 +434,10 @@ initial_solutions(int print) diagonal_scale = (diag) ? TRUE : FALSE; converge1 = check_residuals(); sum_species(); - viscosity(); + viscos = viscosity(NULL); + use.Get_solution_ptr()->Set_viscosity(viscos); + if (use.Get_surface_ptr() != NULL && dl_type_x != cxxSurface::NO_DL) + use.Get_surface_ptr()->Set_DDL_viscosity(viscosity(use.Get_surface_ptr())); add_isotopes(solution_ref); punch_all(); print_all(); @@ -518,7 +521,7 @@ initial_exchangers(int print) } if (print == TRUE) { - snprintf(token, sizeof(token), "Exchange %d.\t%.350s", + sprintf(token, "Exchange %d.\t%.350s", exchange_ptr->Get_n_user(), exchange_ptr->Get_description().c_str()); dup_print(token, FALSE); } @@ -537,7 +540,6 @@ initial_exchangers(int print) converge = model(); converge1 = check_residuals(); sum_species(); - viscosity(); species_list_sort(); print_exchange(); if (pr.user_print) @@ -611,7 +613,7 @@ initial_gas_phases(int print) } if (print == TRUE) { - snprintf(token, sizeof(token), "Gas_Phase %d.\t%.350s", + sprintf(token, "Gas_Phase %d.\t%.350s", gas_phase_ptr->Get_n_user(), gas_phase_ptr->Get_description().c_str()); dup_print(token, FALSE); } @@ -662,7 +664,7 @@ initial_gas_phases(int print) } if (fabs(gas_phase_ptr->Get_total_p() - use.Get_solution_ptr()->Get_patm()) > 5) { - snprintf(token, sizeof(token), + sprintf(token, "WARNING: While initializing gas phase composition by equilibrating:\n%s (%.2f atm) %s (%.2f atm).\n%s.", " Gas phase pressure", (double) gas_phase_ptr->Get_total_p(), @@ -833,7 +835,7 @@ reactions(void) for (reaction_step = 1; reaction_step <= count_steps; reaction_step++) { overall_iterations = 0; - snprintf(token, sizeof(token), "Reaction step %d.", reaction_step); + sprintf(token, "Reaction step %d.", reaction_step); if (reaction_step > 1 && incremental_reactions == FALSE) { copy_use(-2); @@ -939,7 +941,7 @@ saver(void) if (save.solution == TRUE) { - snprintf(token, sizeof(token), "Solution after simulation %d.", simulation); + sprintf(token, "Solution after simulation %d.", simulation); description_x = token; n = save.n_solution_user; xsolution_save(n); @@ -1030,7 +1032,7 @@ xexchange_save(int n_user) temp_exchange.Set_n_user(n_user); temp_exchange.Set_n_user_end(n_user); temp_exchange.Set_new_def(false); - snprintf(token, sizeof(token), "Exchange assemblage after simulation %d.", simulation); + sprintf(token, "Exchange assemblage after simulation %d.", simulation); temp_exchange.Set_description(token); temp_exchange.Set_solution_equilibria(false); temp_exchange.Set_n_solution(-999); @@ -1113,7 +1115,7 @@ xgas_save(int n_user) */ temp_gas_phase.Set_n_user(n_user); temp_gas_phase.Set_n_user_end(n_user); - snprintf(token, sizeof(token), "Gas phase after simulation %d.", simulation); + sprintf(token, "Gas phase after simulation %d.", simulation); temp_gas_phase.Set_description(token); temp_gas_phase.Set_new_def(false); temp_gas_phase.Set_solution_equilibria(false); @@ -1260,12 +1262,12 @@ xsolution_save(int n_user) temp_solution.Set_pe(solution_pe_x); temp_solution.Set_mu(mu_x); temp_solution.Set_ah2o(ah2o_x); - //temp_solution.Set_density(density_x); - temp_solution.Set_density(calc_dens()); - temp_solution.Set_viscosity(this->viscos); + // the subroutine is called at the start of a new simulation, and the following 2 go wrong since s_x is not updated + temp_solution.Set_density(density_x); + temp_solution.Set_viscosity(viscos); temp_solution.Set_total_h(total_h_x); temp_solution.Set_total_o(total_o_x); - temp_solution.Set_cb(cb_x); /* cb_x does not include surface charge sfter sum_species */ + temp_solution.Set_cb(cb_x); /* cb_x does not include surface charge after sum_species */ /* does include surface charge after step */ temp_solution.Set_mass_water(mass_water_aq_x); temp_solution.Set_total_alkalinity(total_alkalinity); @@ -2100,10 +2102,10 @@ run_simulations(void) #endif #if defined PHREEQCI_GUI - snprintf(token, sizeof(token), "\nSimulation %d\n", simulation); + sprintf(token, "\nSimulation %d\n", simulation); screen_msg(token); #endif - snprintf(token, sizeof(token), "Reading input data for simulation %d.", simulation); + sprintf(token, "Reading input data for simulation %d.", simulation); dup_print(token, TRUE); if (read_input() == EOF) @@ -2111,7 +2113,7 @@ run_simulations(void) if (title_x.size() > 0) { - snprintf(token, sizeof(token), "TITLE"); + sprintf(token, "TITLE"); dup_print(token, TRUE); if (pr.headings == TRUE) { diff --git a/src/model.cpp b/src/model.cpp index 60e077fb8..863ff8d05 100644 --- a/src/model.cpp +++ b/src/model.cpp @@ -4891,7 +4891,6 @@ sum_species(void) solution_pe_x = -s_eminus->la; ah2o_x = exp(s_h2o->la * LOG_10); - density_x = 1.0; if (s_o2 != NULL) s_o2->moles = under(s_o2->lm) * mass_water_aq_x; if (s_h2 != NULL) diff --git a/src/prep.cpp b/src/prep.cpp index a8349d3e1..e08cd5f8f 100644 --- a/src/prep.cpp +++ b/src/prep.cpp @@ -3996,17 +3996,16 @@ calc_PR(std::vector phase_ptrs, LDBLE P, LDBLE TK, LDBLE V_m) { phi = B_r * (rz - 1) - log(rz - B) + A / (2.828427 * B) * (B_r - 2.0 * phase_ptr->pr_aa_sum2 / a_aa_sum) * log((rz + 2.41421356 * B) / (rz - 0.41421356 * B)); - //phi = (phi > 4.44 ? 4.44 : (phi < -3 ? -3 : phi)); phi = (phi > 4.44 ? 4.44 : (phi < -4.6 ? -4.6 : phi)); //if (phi > 4.44) // phi = 4.44; } else - phi = -3.0; // fugacity coefficient = 0.05 - //if (/*!strcmp(phase_ptr->name, "H2O(g)") && */phi < -3) + phi = -4.6; // fugacity coefficient = 0.01 + //if (!strcmp(phase_ptr->name, "H2O(g)") && phi < -4.6) //{ //// avoid such phi... - // phi = -3; + // phi = -4.6; //} phase_ptr->pr_phi = exp(phi); phase_ptr->pr_si_f = phi / LOG_10; @@ -5404,6 +5403,53 @@ calc_vm(LDBLE tc, LDBLE pa) return OK; } +LDBLE Phreeqc::calc_vm0(const char * species_name, LDBLE tc, LDBLE pa, LDBLE mu) +{ + /* + * Calculate molar volume of an aqueous species at tc, pa and mu + */ + if (llnl_temp.size() > 0) return OK; + class species *s_ptr; + LDBLE g = 0; + s_ptr = s_search(species_name); + if (s_ptr == s_h2o) + return 18.016 / rho_0; + if (s_ptr != NULL && s_ptr->in != FALSE && s_ptr->type < EMINUS && s_ptr->logk[vma1]) + { + LDBLE pb_s = 2600. + pa * 1.01325, TK_s = tc + 45.15, sqrt_mu = sqrt(mu); + /* supcrt volume at I = 0... */ + g = s_ptr->logk[vma1] + s_ptr->logk[vma2] / pb_s + + (s_ptr->logk[vma3] + s_ptr->logk[vma4] / pb_s) / TK_s - + s_ptr->logk[wref] * QBrn; + if (s_ptr->z) + { + /* the ionic strength term * I^0.5... */ + if (s_ptr->logk[b_Av] < 1e-5) + g += s_ptr->z * s_ptr->z * 0.5 * DH_Av * sqrt_mu; + else + { + /* limit the Debye-Hueckel slope by b... */ + /* pitzer... */ + //s_ptr->rxn_x.logk[vm_tc] += s_ptr->z * s_ptr->z * 0.5 * DH_Av * + // log(1 + s_ptr->logk[b_Av] * sqrt(mu_x)) / s_ptr->logk[b_Av]; + /* extended DH... */ + g += s_ptr->z * s_ptr->z * 0.5 * DH_Av * + sqrt_mu / (1 + s_ptr->logk[b_Av] * DH_B * sqrt_mu); + } + /* plus the volume terms * I... */ + if (s_ptr->logk[vmi1] != 0.0 || s_ptr->logk[vmi2] != 0.0 || s_ptr->logk[vmi3] != 0.0) + { + LDBLE bi = s_ptr->logk[vmi1] + s_ptr->logk[vmi2] / TK_s + s_ptr->logk[vmi3] * TK_s; + if (s_ptr->logk[vmi4] == 1.0) + g += bi * mu; + else + g += bi * pow(mu, s_ptr->logk[vmi4]); + } + } + } + return g; +} + /* ---------------------------------------------------------------------- */ int Phreeqc:: k_temp(LDBLE tc, LDBLE pa) /* pa - pressure in atm */ @@ -5419,7 +5465,7 @@ k_temp(LDBLE tc, LDBLE pa) /* pa - pressure in atm */ if (pa != current_pa) goto proceed; if (fabs(mu_x - current_mu) > 1e-3 * mu_x) goto proceed; if (mu_terms_in_logk) goto proceed; - return OK; + return OK; proceed: diff --git a/src/print.cpp b/src/print.cpp index e372db9bd..c9aceb3e8 100644 --- a/src/print.cpp +++ b/src/print.cpp @@ -1,3 +1,4 @@ +// -*- coding: windows-1252 -*- #include "Utils.h" #include "Phreeqc.h" #include "phqalloc.h" @@ -270,6 +271,16 @@ print_diffuse_layer(cxxSurfaceCharge *charge_ptr) output_msg(sformatf( "\tWater in diffuse layer: %8.3e kg, %4.1f%% of total DDL-water.\n", (double) charge_ptr->Get_mass_water(), (double) d)); + if (charge_ptr->Get_DDL_viscosity()) + { + if (d == 100) + output_msg(sformatf( + "\t\t viscosity: %7.5f mPa s.\n", (double)charge_ptr->Get_DDL_viscosity())); + else + output_msg(sformatf( + "\t\t viscosity: %7.5f mPa s for this DDL water. (%7.5f mPa s for total DDL-water.)\n", (double)charge_ptr->Get_DDL_viscosity(), (double)use.Get_surface_ptr()->Get_DDL_viscosity())); + } + if (use.Get_surface_ptr()->Get_debye_lengths() > 0 && d > 0) { sum_surfs = 0.0; @@ -279,8 +290,7 @@ print_diffuse_layer(cxxSurfaceCharge *charge_ptr) continue; cxxSurfaceCharge * charge_ptr_search = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge); sum_surfs += - charge_ptr_search->Get_specific_area() * - charge_ptr_search->Get_grams(); + charge_ptr_search->Get_specific_area() * charge_ptr_search->Get_grams(); } r = 0.002 * mass_water_bulk_x / sum_surfs; output_msg(sformatf( @@ -304,10 +314,8 @@ print_diffuse_layer(cxxSurfaceCharge *charge_ptr) if (s_x[j]->type > HPLUS) continue; molality = under(s_x[j]->lm); - moles_excess = mass_water_aq_x * molality * (charge_ptr->Get_g_map()[s_x[j]->z].Get_g() * - s_x[j]->erm_ddl + - mass_water_surface / - mass_water_aq_x * (s_x[j]->erm_ddl - 1)); + moles_excess = mass_water_aq_x * molality * (charge_ptr->Get_g_map()[s_x[j]->z].Get_g() * s_x[j]->erm_ddl + + mass_water_surface / mass_water_aq_x * (s_x[j]->erm_ddl - 1)); moles_surface = mass_water_surface * molality + moles_excess; if (debug_diffuse_layer == TRUE) { @@ -336,17 +344,26 @@ print_diffuse_layer(cxxSurfaceCharge *charge_ptr) } else { - LDBLE exp_g = charge_ptr->Get_g_map()[1].Get_g() * mass_water_aq_x / mass_water_surface + 1; + LDBLE exp_g = charge_ptr->Get_g_map()[1].Get_g() * mass_water_aq_x / ((1 - charge_ptr->Get_f_free()) * mass_water_surface) + 1; LDBLE psi_DL = -log(exp_g) * R_KJ_DEG_MOL * tk_x / F_KJ_V_EQ; - if (use.Get_surface_ptr()->Get_correct_GC()) + if (use.Get_surface_ptr()->Get_correct_D()) + { output_msg(sformatf( "\n\tTotal moles in diffuse layer (excluding water), Donnan corrected to match Poisson-Boltzmann.")); + output_msg(sformatf( + "\n\tDonnan Layer potential, psi_DL = %10.3e V, for (1 - f_free) of DL water = %10.3e kg (f_free = %5.3f).\n\tBoltzmann factor, exp(-psi_DL * z * z_corr * F / RT) = %9.3e (= c_DL / c_free if z is +1)", + psi_DL, (1 - charge_ptr->Get_f_free()) * mass_water_surface, charge_ptr->Get_f_free(), exp_g)); + output_msg(sformatf( + "\n\t\tThus: Moles of Na+ = (c_DL * (1 - f_free) + f_free) * c_free * kg DDL-water\n\n")); + } else + { output_msg(sformatf( "\n\tTotal moles in diffuse layer (excluding water), Donnan calculation.")); - output_msg(sformatf( - "\n\tDonnan Layer potential, psi_DL = %10.3e V.\n\tBoltzmann factor, exp(-psi_DL * F / RT) = %9.3e (= c_DL / c_free if z is +1).\n\n", - psi_DL, exp_g)); + output_msg(sformatf( + "\n\tDonnan Layer potential, psi_DL = %10.3e V.\n\tBoltzmann factor, exp(-psi_DL * F / RT) = %9.3e (= c_DL / c_free if z is +1).\n\n", + psi_DL, exp_g)); + } } output_msg(sformatf("\tElement \t Moles\n")); for (j = 0; j < count_elts; j++) @@ -1461,7 +1478,7 @@ print_species(void) "Molality", "Activity", "Molality", "Activity", "Gamma", "cm3/mol")); #else output_msg(sformatf(" %-13s%12s%12s%10s%10s%10s%11s\n\n", "Species", - "Molality", "Activity", "Molality", "Activity", "Gamma", "cm³/mol")); + "Molality", "Activity", "Molality", "Activity", "Gamma", "cm³/mol")); #endif /* * Print list of species @@ -1629,7 +1646,7 @@ print_surface(void) #ifdef NO_UTF8_ENCODING output_msg(sformatf("\t%11.3e sigma, C/m2\n", #else - output_msg(sformatf("\t%11.3e sigma, C/m²\n", + output_msg(sformatf("\t%11.3e sigma, C/m²\n", #endif (double) (charge * F_C_MOL / (charge_ptr->Get_specific_area() * @@ -1640,7 +1657,7 @@ print_surface(void) #ifdef NO_UTF8_ENCODING output_msg(sformatf("\tundefined sigma, C/m2\n")); #else - output_msg(sformatf("\tundefined sigma, C/m²\n")); + output_msg(sformatf("\tundefined sigma, C/m²\n")); #endif } if (use.Get_surface_ptr()->Get_type() == cxxSurface::CCM) @@ -1662,7 +1679,7 @@ print_surface(void) #ifdef NO_UTF8_ENCODING "\t%11.3e specific area, m2/mol %s\n", #else - "\t%11.3e specific area, m²/mol %s\n", + "\t%11.3e specific area, m²/mol %s\n", #endif (double) charge_ptr->Get_specific_area(), comp_ptr->Get_phase_name().c_str())); @@ -1670,7 +1687,7 @@ print_surface(void) #ifdef NO_UTF8_ENCODING "\t%11.3e m2 for %11.3e moles of %s\n\n", #else - "\t%11.3e m² for %11.3e moles of %s\n\n", + "\t%11.3e m² for %11.3e moles of %s\n\n", #endif (double) (charge_ptr->Get_grams() * charge_ptr->Get_specific_area()), @@ -1683,7 +1700,7 @@ print_surface(void) #ifdef NO_UTF8_ENCODING "\t%11.3e specific area, m2/mol %s\n", #else - "\t%11.3e specific area, m²/mol %s\n", + "\t%11.3e specific area, m²/mol %s\n", #endif (double) charge_ptr->Get_specific_area(), comp_ptr->Get_rate_name().c_str())); @@ -1691,7 +1708,7 @@ print_surface(void) #ifdef NO_UTF8_ENCODING "\t%11.3e m2 for %11.3e moles of %s\n\n", #else - "\t%11.3e m² for %11.3e moles of %s\n\n", + "\t%11.3e m² for %11.3e moles of %s\n\n", #endif (double) (charge_ptr->Get_grams() * charge_ptr->Get_specific_area()), @@ -1704,13 +1721,13 @@ print_surface(void) #ifdef NO_UTF8_ENCODING "\t%11.3e specific area, m2/g\n", #else - "\t%11.3e specific area, m²/g\n", + "\t%11.3e specific area, m²/g\n", #endif (double) charge_ptr->Get_specific_area())); #ifdef NO_UTF8_ENCODING output_msg(sformatf("\t%11.3e m2 for %11.3e g\n\n", #else - output_msg(sformatf("\t%11.3e m² for %11.3e g\n\n", + output_msg(sformatf("\t%11.3e m² for %11.3e g\n\n", #endif (double) (charge_ptr->Get_specific_area() * charge_ptr->Get_grams()), @@ -1925,28 +1942,28 @@ print_surface_cd_music(void) #ifdef NO_UTF8_ENCODING "\t%11.3e sigma, plane 0, C/m2\n", #else - "\t%11.3e sigma, plane 0, C/m²\n", + "\t%11.3e sigma, plane 0, C/m²\n", #endif (double) charge_ptr->Get_sigma0())); output_msg(sformatf( #ifdef NO_UTF8_ENCODING "\t%11.3e sigma, plane 1, C/m2\n", #else - "\t%11.3e sigma, plane 1, C/m²\n", + "\t%11.3e sigma, plane 1, C/m²\n", #endif (double) charge_ptr->Get_sigma1())); output_msg(sformatf( #ifdef NO_UTF8_ENCODING "\t%11.3e sigma, plane 2, C/m2\n", #else - "\t%11.3e sigma, plane 2, C/m²\n", + "\t%11.3e sigma, plane 2, C/m²\n", #endif (double) charge_ptr->Get_sigma2())); output_msg(sformatf( #ifdef NO_UTF8_ENCODING "\t%11.3e sigma, diffuse layer, C/m2\n\n", #else - "\t%11.3e sigma, diffuse layer, C/m²\n\n", + "\t%11.3e sigma, diffuse layer, C/m²\n\n", #endif (double) charge_ptr->Get_sigmaddl())); } @@ -1955,7 +1972,7 @@ print_surface_cd_music(void) #ifdef NO_UTF8_ENCODING output_msg(sformatf("\tundefined sigma, C/m2\n")); #else - output_msg(sformatf("\tundefined sigma, C/m²\n")); + output_msg(sformatf("\tundefined sigma, C/m²\n")); #endif } output_msg(sformatf("\t%11.3e psi, plane 0, V\n", @@ -2213,8 +2230,8 @@ print_totals(void) output_msg(sformatf("%35s%3.0f%7s%i\n", "Specific Conductance (uS/cm, ", tc_x, "oC) = ", (int) SC)); #else - output_msg(sformatf("%36s%3.0f%7s%i\n", - "Specific Conductance (µS/cm, ", tc_x, "°C) = ", (int) SC)); + output_msg(sformatf("%35s%3.0f%7s%i\n", + "Specific Conductance (µS/cm, ", tc_x, "°C) = ", (int) SC)); #endif } /* VP: Density Start */ @@ -2224,7 +2241,7 @@ print_totals(void) #ifdef NO_UTF8_ENCODING output_msg(sformatf("%45s%9.5f", "Density (g/cm3) = ", #else - output_msg(sformatf("%46s%9.5f", "Density (g/cm³) = ", + output_msg(sformatf("%45s%9.5f", "Density (g/cm³) = ", #endif (double) dens)); if (state == INITIAL_SOLUTION && use.Get_solution_ptr()->Get_initial_data()->Get_calc_density()) @@ -2249,7 +2266,7 @@ print_totals(void) " (solute contributions limited to 200 oC)")); #else output_msg(sformatf("%18s\n", - " (solute contributions limited to 200 °C)")); + " (solute contributions limited to 200 °C)")); #endif } else output_msg(sformatf("\n")); @@ -2279,7 +2296,7 @@ print_totals(void) #ifdef NO_UTF8_ENCODING output_msg(sformatf("%45s%6.2f\n", "Temperature (oC) = ", #else - output_msg(sformatf("%46s%6.2f\n", "Temperature (°C) = ", + output_msg(sformatf("%45s%6.2f\n", "Temperature (°C) = ", #endif (double) tc_x)); diff --git a/src/read.cpp b/src/read.cpp index 2ac1bea75..a5eed844b 100644 --- a/src/read.cpp +++ b/src/read.cpp @@ -5499,9 +5499,17 @@ read_species(void) input_error++; break; } - s_ptr->dw_t = 0; s_ptr->dw_a = 0; s_ptr->dw_a2 = 0; s_ptr->dw_a_visc = 0; - i = sscanf(next_char, SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT, &s_ptr->dw, &s_ptr->dw_t, - &s_ptr->dw_a, &s_ptr->dw_a2, &s_ptr->dw_a_visc); + s_ptr->dw_t = 0; s_ptr->dw_a = 0; s_ptr->dw_a2 = 0; s_ptr->dw_a3 = 0; s_ptr->dw_a_visc = 0; + i = sscanf(next_char, SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT SCANFORMAT, + &s_ptr->dw, &s_ptr->dw_t, &s_ptr->dw_a, &s_ptr->dw_a2, &s_ptr->dw_a_visc, &s_ptr->dw_a3); + if (i < 1) + { + input_error++; + error_msg("Expecting numeric values for the diffusion coefficient, its temperature dependence, and coefficients for the SC calculation.", + CONTINUE); + return (ERROR); + } + s_ptr->dw_corr = s_ptr->dw; opt_save = OPTION_DEFAULT; break; @@ -6414,7 +6422,7 @@ read_surface(void) if (thickness != 0) { error_msg - ("You must enter EITHER thickness OR Debye lengths (1/k),\n and relative DDL viscosity, DDL limit.\nCorrect is (for example): -donnan 1e-8 viscosity 0.5 limit 0.9 correct_GC true\n or (default values): -donnan debye_lengths 1 viscosity 1 limit 0.8 correct_GC false", + ("You must enter EITHER thickness OR Debye lengths (1/k),\n and relative DDL viscosity, DDL limit.\nCorrect is (for example): -donnan 1e-8 viscosity 0.5 limit 0.9 correct_D true\n or (default values): -donnan debye_lengths 1 viscosity 1 limit 0.8 correct_D false", CONTINUE); error_msg(line_save, CONTINUE); input_error++; @@ -6442,12 +6450,12 @@ read_surface(void) copy_token(token1, &next_char); if (token1[0] == 'T' || token1[0] == 't' || token1[0] == 'F' || token1[0] == 'f') { - temp_surface.Set_correct_GC(get_true_false(token1.c_str(), TRUE) == TRUE); + temp_surface.Set_correct_D(get_true_false(token1.c_str(), TRUE) == TRUE); continue; } else { error_msg - ("Expected True or False for correct_GC (which brings co-ion concentrations closer to their integrated double layer value).", + ("Expected True or False for correct_D (which brings co-ion concentrations closer to their integrated double layer value).", CONTINUE); error_msg(line_save, CONTINUE); input_error++; @@ -6460,9 +6468,19 @@ read_surface(void) if (j == DIGIT) { (void)sscanf(token1.c_str(), SCANFORMAT, &dummy); + if(dummy == 0) + { + dummy = 1; temp_surface.Calc_DDL_viscosity(true); + } temp_surface.Set_DDL_viscosity(dummy); continue; } + else if (token1[0] == 'C' || token1[0] == 'c' ) + { + temp_surface.Calc_DDL_viscosity(true); + temp_surface.Set_DDL_viscosity(1.0); + continue; + } else if (j != EMPTY) { error_msg @@ -6601,10 +6619,10 @@ read_surface(void) i1++; continue; } - else if (i != EMPTY || i1 > 8) + else if (i != EMPTY || i1 > 4) { error_msg - ("Expected at most 8 numbers for the Donnan_factors for co- and counter-ions,\n z *= cgc[0] * (mu_x**(cgc[1] * nDbl**cgc[2] * (abs(surf_chrg_eq / A_surf / 1e-6)**cgc[3] * mu_x**(cgc[4])", + ("Expected 4 numbers for the Donnan_factors of single and double-charged coounter- and co-ions,\n z1, z2, z_1, z_2", CONTINUE); error_msg(line_save, CONTINUE); input_error++; diff --git a/src/spread.cpp b/src/spread.cpp index 1f4421381..d2a385c35 100644 --- a/src/spread.cpp +++ b/src/spread.cpp @@ -162,8 +162,6 @@ read_solution_spread(void) { case 0: /* temp */ case 1: /* temperature */ - case 2: /* dens */ - case 3: /* density */ case 10: /* water */ if ((count == 2 || count == 3) && num == TRUE) { @@ -174,6 +172,18 @@ read_solution_spread(void) opt = OPTION_DEFAULT; } break; + case 2: /* dens */ + case 3: /* density */ + copy_token(token, &cptr); + if (count == 2 || count == 3 && (num == TRUE || token[0] == 'c' || token[0] == 'C')) + { + /* opt = opt; */ + } + else + { + opt = OPTION_DEFAULT; + } + break; case 6: /* ph */ case 7: /* pe */ if ((count == 2 || count == 3 || count == 4) @@ -285,32 +295,34 @@ read_solution_spread(void) break; case 2: /* density */ case 3: - //sscanf(next_char, SCANFORMAT, &(soln_defaults.density)); { - copy_token(token, &next_char); - if (sscanf(token.c_str(), SCANFORMAT, &dummy) != 1) + int j = copy_token(token, &next_char); + if (j == DIGIT) { + if (sscanf(token.c_str(), SCANFORMAT, &dummy) != 1) + { error_msg("Expecting numeric value for density.", PHRQ_io::OT_CONTINUE); error_msg(line_save, PHRQ_io::OT_CONTINUE); input_error++; + } + else + { + soln_defaults.density = dummy; + copy_token(token, &next_char); + if (token[0] == 'c' || token[0] == 'C') + soln_defaults.calc_density = true; + } } - else - { - soln_defaults.density = dummy; - } - int j = copy_token(token, &next_char); - if (j != EMPTY) + else if (j != EMPTY) { if (token[0] != 'c' && token[0] != 'C') { - error_msg("Only option following density is c[alculate].", PHRQ_io::OT_CONTINUE); + error_msg("Options following density are numeric value or c[alculate].", PHRQ_io::OT_CONTINUE); error_msg(line_save, PHRQ_io::OT_CONTINUE); input_error++; } else - { soln_defaults.calc_density = true; - } } } break; diff --git a/src/step.cpp b/src/step.cpp index bd960b36f..be02a1f43 100644 --- a/src/step.cpp +++ b/src/step.cpp @@ -327,6 +327,7 @@ xsolution_zero(void) solution_pe_x = 0.0; mu_x = 0.0; ah2o_x = 0.0; + viscos = 0.0; density_x = 0.0; total_h_x = 0.0; total_o_x = 0.0; @@ -379,6 +380,7 @@ add_solution(cxxSolution *solution_ptr, LDBLE extensive, LDBLE intensive) solution_pe_x += solution_ptr->Get_pe() * intensive; mu_x += solution_ptr->Get_mu() * intensive; ah2o_x += solution_ptr->Get_ah2o() * intensive; + viscos += solution_ptr->Get_viscosity() * intensive; density_x += solution_ptr->Get_density() * intensive; total_h_x += solution_ptr->Get_total_h() * extensive; diff --git a/src/structures.cpp b/src/structures.cpp index 1580f0ae2..618df1255 100644 --- a/src/structures.cpp +++ b/src/structures.cpp @@ -1561,6 +1561,7 @@ s_init(class species *s_ptr) s_ptr->dw_t = 0.0; s_ptr->dw_a = 0.0; s_ptr->dw_a2 = 0.0; + s_ptr->dw_a3 = 0.0; s_ptr->erm_ddl = 1.0; s_ptr->equiv = 0; s_ptr->alk = 0.0; diff --git a/src/transport.cpp b/src/transport.cpp index 0bd3d6491..31860db95 100644 --- a/src/transport.cpp +++ b/src/transport.cpp @@ -1891,7 +1891,10 @@ fill_spec(int l_cell_no, int ref_cell) * correct diffusion coefficient for temperature and viscosity, D_T = D_298 * viscos_298 / viscos * modify viscosity effect: Dw(TK) = Dw(298.15) * exp(dw_t / TK - dw_t / 298.15), SC data from Robinson and Stokes, 1959 */ - viscos = viscos_0; + if (print_viscosity) + viscos = Utilities::Rxn_find(Rxn_solution_map, l_cell_no)->Get_viscosity(); + else + viscos = viscos_0; /* * put temperature factor in por_factor which corrects for porous medium... */ @@ -2221,7 +2224,8 @@ diffuse_implicit(LDBLE DDt, int stagnant) // Transport of aqueous species is summarized into master species. // With electro-migration, transport of anions and cations is calculated in opposite directions since (sign) J = - z * dV. // Only available moles are transported, thus are > 0, but if concentrations oscillate, - // change max_mixf in input file: -implicit true 1 # max_mixf = 1 (default). + // decrease max_mixf in input file: -implicit true 0.7 # max_mixf = 0.7 (default = 1). + // or define time substeps: -time 0.5e6 year 20 # substeps = 20 (default = 1). int i, icell, cp, comp; // ifirst = (bcon_first == 2 ? 1 : 0); ilast = (bcon_last == 2 ? count_cells - 1 : count_cells); int ifirst, ilast; @@ -3725,37 +3729,74 @@ fill_m_s(class J_ij *l_J_ij, int l_J_ij_count_spec, int icell, int stagnant) /* ---------------------------------------------------------------------- */ void Phreeqc:: calc_b_ij(int icell, int jcell, int k, LDBLE b_i, LDBLE b_j, LDBLE g_i, LDBLE g_j, LDBLE free_i, LDBLE free_j, int stagnant) -/* ---------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- */ +//{ +// ct[icell].v_m[k].b_ij = b_i * (free_i + g_i) * b_j * (free_j + g_j) / (b_i * (free_i + g_i) + b_j * (free_j + g_j)); +// // At filterends, concentrations of ions change step-wise to the DL. +// // We take the harmonic mean for f_free, the average for the DL. +// if (ct[icell].v_m[k].z) +// { +// if (!g_i && g_j) +// { +// ct[icell].v_m[k].b_ij = free_j * b_i * b_j / (b_i + b_j) + +// b_i * (1 - free_j) / 4 + b_j * g_j / 4; +// } +// else if (g_i && !g_j) +// ct[icell].v_m[k].b_ij = free_i * b_i * b_j / (b_i + b_j) + +// b_j * (1 - free_i) / 4 + b_i * g_i / 4; +// } +// // for boundary cells... +// if (stagnant > 1) +// { /* for a diffusion experiment with well-mixed reservoir in cell 3 and the last stagnant cell, +// and with the mixf * 2 for the boundary cells in the input... */ +// if (icell == 3 && !g_i && g_j) +// ct[icell].v_m[k].b_ij = b_j * (free_j + g_j) / 2; +// else if (jcell == all_cells - 1 && !g_j && g_i) +// ct[icell].v_m[k].b_ij = b_i * (free_i + g_i) / 2; +// } +// else +// { +// if (icell == 0 || (icell == count_cells + 1 && jcell == count_cells + count_cells + 1)) +// ct[icell].v_m[k].b_ij = b_j * (free_j + g_j); +// else if (icell == count_cells && jcell == count_cells + 1) +// ct[icell].v_m[k].b_ij = b_i * (free_i + g_i); +// } +// if (ct[icell].v_m[k].z) +// ct[icell].Dz2c += ct[icell].v_m[k].b_ij * ct[icell].v_m[k].zc * ct[icell].v_m[k].z; +// return; +//} { - ct[icell].v_m[k].b_ij = b_i * (free_i + g_i) * b_j * (free_j + g_j) / (b_i * (free_i + g_i) + b_j * (free_j + g_j)); - // At filterends, concentrations of ions change step-wise to the DL. - // We take the harmonic mean for f_free, the average for the DL. - if (ct[icell].v_m[k].z) + // Oct. 2023, with g_i,j = exp(g*z) * SS (charge_ptr-water / aq_x) + LDBLE fg_i = (1 - free_i) * g_i, + fg_j = (1 - free_j) * g_j; + ct[icell].v_m[k].b_ij = b_i * (free_i + fg_i) * b_j * (free_j + fg_j) / (b_i * (free_i + fg_i) + b_j * (free_j + fg_j)); + // At filterends and boundary cells, concentrations of ions change step-wise to the DL. + // filter cells, harmonic mean for f_free, the average for the DL. + if (icell != 0 && icell != count_cells && ct[icell].v_m[k].z) { if (!g_i && g_j) - { - ct[icell].v_m[k].b_ij = free_j * b_i * b_j / (b_i + b_j) + - b_i * (1 - free_j) / 4 + b_j * g_j / 4; - } - else if (g_i && !g_j) + ct[icell].v_m[k].b_ij = b_i * free_j * b_j / (b_i + b_j) + + (b_i * (1 - free_j) + b_j * fg_j) / 4; + if (g_i && !g_j) ct[icell].v_m[k].b_ij = free_i * b_i * b_j / (b_i + b_j) + - b_j * (1 - free_i) / 4 + b_i * g_i / 4; + (b_j * (1 - free_i) + b_i * fg_i) / 4; } - // for boundary cells... + // for boundary cells, all z... if (stagnant > 1) { /* for a diffusion experiment with well-mixed reservoir in cell 3 and the last stagnant cell, and with the mixf * 2 for the boundary cells in the input... */ if (icell == 3 && !g_i && g_j) - ct[icell].v_m[k].b_ij = b_j * (free_j + g_j) / 2; + ct[icell].v_m[k].b_ij = b_j * (free_j + fg_j) / 2; else if (jcell == all_cells - 1 && !g_j && g_i) - ct[icell].v_m[k].b_ij = b_i * (free_i + g_i) / 2; + ct[icell].v_m[k].b_ij = b_i * (free_i + fg_i) / 2; } + // regular column... else { if (icell == 0 || (icell == count_cells + 1 && jcell == count_cells + count_cells + 1)) - ct[icell].v_m[k].b_ij = b_j * (free_j + g_j); + ct[icell].v_m[k].b_ij = b_j * (free_j + fg_j); else if (icell == count_cells && jcell == count_cells + 1) - ct[icell].v_m[k].b_ij = b_i * (free_i + g_i); + ct[icell].v_m[k].b_ij = b_i * (free_i + fg_i); } if (ct[icell].v_m[k].z) ct[icell].Dz2c += ct[icell].v_m[k].b_ij * ct[icell].v_m[k].zc * ct[icell].v_m[k].z; @@ -3788,7 +3829,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) b_i_ani = A1 / (G_i * h_i / 2) * Dw * {f_free + (1 - f_free) / Bm)}. 22/2/18: now calculates diffusion through EDL's of multiple, differently charged surfaces * stagnant TRUE: - * same eqn for J_ij, but multplies with 2 * mixf. (times 2, because mixf = A / (G_i * h_i)) + * same eqn for J_ij, but multiplies with 2 * mixf. (times 2, because mixf = A / (G_i * h_i)) * mixf_ij = mixf / (Dw / init_tort_f) / new_tort_f * new_por / init_por * mixf is defined in MIX; Dw is default multicomponent diffusion coefficient; * init_tort_f equals multi_Dpor^(-multi_Dn); new_pf = new tortuosity factor. @@ -3886,6 +3927,8 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) only_counter = TRUE; ct[icell].visc1 = s_ptr1->Get_DDL_viscosity(); + if (s_ptr1->Get_calc_viscosity()) + ct[icell].visc1 /= Utilities::Rxn_find(Rxn_solution_map, icell)->Get_viscosity(); /* find the immobile surface charges with DL... */ for (i = 0; i < (int)s_charge_p.size(); i++) { @@ -3913,6 +3956,8 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) only_counter = TRUE; ct[icell].visc2 = s_ptr2->Get_DDL_viscosity(); + if (s_ptr2->Get_calc_viscosity()) + ct[icell].visc2 /= Utilities::Rxn_find(Rxn_solution_map, jcell)->Get_viscosity(); for (i = 0; i < (int)s_charge_p.size(); i++) { @@ -4227,7 +4272,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) { g_i += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z]; } - g_i *= sol_D[icell].spec[i].erm_ddl; + g_i *= sol_D[icell].spec[i].erm_ddl / ct[icell].visc1; } if (dl_aq2) { @@ -4250,7 +4295,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) } } } - g_j *= sol_D[icell].spec[i].erm_ddl; + g_j *= sol_D[icell].spec[i].erm_ddl / ct[icell].visc2; } } @@ -4343,7 +4388,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) } } } - g_i *= sol_D[jcell].spec[j].erm_ddl; + g_i *= sol_D[jcell].spec[j].erm_ddl / ct[icell].visc1; } if (dl_aq2) { @@ -4351,7 +4396,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) { g_j += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z]; } - g_j *= sol_D[jcell].spec[j].erm_ddl; + g_j *= sol_D[jcell].spec[j].erm_ddl / ct[icell].visc2; } } b_i = A1; @@ -4437,7 +4482,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) { g_i += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z]; } - g_i *= sol_D[icell].spec[i].erm_ddl; + g_i *= sol_D[icell].spec[i].erm_ddl / ct[icell].visc1; } if (dl_aq2) { @@ -4445,7 +4490,7 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) { g_j += it_sc->Get_z_gMCD_map()[ct[icell].v_m[k].z]; } - g_j *= sol_D[jcell].spec[j].erm_ddl; + g_j *= sol_D[jcell].spec[j].erm_ddl / ct[icell].visc2; } } b_i = A1 * sol_D[icell].spec[i].Dwt; @@ -5881,9 +5926,12 @@ LDBLE new_Dw, int l_cell) /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -viscosity(void) +viscosity(cxxSurface *surf_ptr) /* ---------------------------------------------------------------------- */ { + if (surf_ptr && !surf_ptr->Get_calc_viscosity()) + return surf_ptr->Get_DDL_viscosity(); + /* from Atkins, 1994. Physical Chemistry, 5th ed. */ //viscos = @@ -5892,7 +5940,7 @@ viscosity(void) // 0.000836 * (tc_x - 20) * (tc_x - 20)) / (109 + tc_x)); /* Huber et al., 2009, J. Phys. Chem. Ref. Data, Vol. 38, 101-125 */ LDBLE H[4] = { 1.67752, 2.20462, 0.6366564, -0.241605 }; - LDBLE Tb = tk_x / 647.096, denom = H[0], mu0; + LDBLE Tb = (tc_x + 273.15) / 647.096, denom = H[0], mu0; int i, j, i1; for (i = 1; i < 4; i++) denom += H[i] / pow(Tb, i); @@ -5964,124 +6012,216 @@ viscosity(void) both weighted by the equivalent concentration. */ LDBLE D1, D2, z1, z2, m_plus, m_min, eq_plus, eq_min, eq_dw_plus, eq_dw_min, t1, t2, t3, fan = 1; - LDBLE A, psi, Bc = 0, Dc = 0, Dw = 0.0, l_z, f_z, lm, V_an, m_an, V_Cl, tc; + LDBLE A, psi, Bc = 0, Dc = 0, Dw = 0.0, l_z, f_z, lm, V_an, m_an, V_Cl, tc, l_moles, l_water, l_mu_x, dw_t_visc; m_plus = m_min = eq_plus = eq_min = eq_dw_plus = eq_dw_min = V_an = m_an = V_Cl = 0; tc = (tc_x > 200) ? 200 : tc_x; - - for (i = 0; i < (int)this->s_x.size(); i++) + l_water = mass_water_aq_x; + l_mu_x = mu_x; + + + int i1_last; + if (surf_ptr == NULL) + i1_last = 1; + else { - if (s_x[i]->type != AQ && s_x[i]->type > HPLUS) - continue; - if ((lm = s_x[i]->lm) < -9) - continue; - if (s_x[i]->Jones_Dole[0] || s_x[i]->Jones_Dole[1] || s_x[i]->Jones_Dole[3]) + i1_last = (int)surf_ptr->Get_surface_charges().size(); + if (i1_last > 1) + i1_last += 1; + } + std::map z_g_map; + cxxSurfaceCharge s_charge_p; + LDBLE ratio_surf_aq = mass_water_surfaces_x / mass_water_aq_x; + for (i1 = 0; i1 < i1_last; i1++) + { + Bc = Dc = Dw = m_plus = m_min = eq_plus = eq_min = eq_dw_plus = eq_dw_min = V_an = m_an = 0; + if (surf_ptr) { - s_x[i]->dw_t_visc = 0; - t1 = s_x[i]->moles / mass_water_aq_x; - l_z = fabs(s_x[i]->z); - if (l_z) - f_z = (l_z * l_z + l_z) / 2; - else - f_z = mu_x / t1; - //if data at tc's other than 25 are scarce, put the values found for 25 C in [7] and [8], optimize [1], [2], and [4]... - if (s_x[i]->Jones_Dole[7] || s_x[i]->Jones_Dole[8]) - { - s_x[i]->Jones_Dole[0] = s_x[i]->Jones_Dole[7] - - s_x[i]->Jones_Dole[1] * exp(-s_x[i]->Jones_Dole[2] * 25.0); - s_x[i]->Jones_Dole[3] = - s_x[i]->Jones_Dole[8] / exp(-s_x[i]->Jones_Dole[4] * 25.0); - } - // find B * m and D * m * mu^d3 - s_x[i]->dw_t_visc = (s_x[i]->Jones_Dole[0] + - s_x[i]->Jones_Dole[1] * exp(-s_x[i]->Jones_Dole[2] * tc)) * t1; - Bc += s_x[i]->dw_t_visc; - // define f_I from the exponent of the D * m^d3 term... - if (s_x[i]->Jones_Dole[5] >= 1) - t2 = mu_x / 3 / s_x[i]->Jones_Dole[5]; - else if (s_x[i]->Jones_Dole[5] > 0.4) - t2 = -0.8 / s_x[i]->Jones_Dole[5]; + z_g_map.clear(); + if (i1_last == 1 || i1 < i1_last - 1) + { + s_charge_p = surf_ptr->Get_surface_charges()[i1]; + l_water = s_charge_p.Get_mass_water(); + z_g_map.insert(s_charge_p.Get_z_gMCD_map().begin(), s_charge_p.Get_z_gMCD_map().end()); + for (auto& x : z_g_map) + x.second *= ratio_surf_aq; + } else - t2 = -1; - t3 = (s_x[i]->Jones_Dole[3] * exp(-s_x[i]->Jones_Dole[4] * tc)) * - t1 * (pow(mu_x, s_x[i]->Jones_Dole[5])*(1 + t2) + pow(t1 * f_z, s_x[i]->Jones_Dole[5])) / (2 + t2); - s_x[i]->dw_t_visc += t3; - Dc += t3; - //output_msg(sformatf("\t%s\t%e\t%e\t%e\n", s_x[i]->name, t1, Bc, Dc )); - } - // parms for A... - if ((l_z = s_x[i]->z) == 0) - continue; - Dw = s_x[i]->dw; - if (Dw) - { - Dw *= (0.89 / viscos_0 * tk_x / 298.15); - if (s_x[i]->dw_t) - Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); + { + s_charge_p = surf_ptr->Get_surface_charges()[0]; + z_g_map.insert(s_charge_p.Get_z_gMCD_map().begin(), s_charge_p.Get_z_gMCD_map().end()); + for (i = 1; i < i1_last - 1; i++) + { + s_charge_p = surf_ptr->Get_surface_charges()[i]; + for (auto& x : z_g_map) + x.second += s_charge_p.Get_z_gMCD_map()[x.first]; + } + for (auto& x : z_g_map) + x.second *= ratio_surf_aq; + l_water = mass_water_surfaces_x; + } + l_mu_x = eq_plus = eq_min = 0; + for (i = 0; i < (int)this->s_x.size(); i++) + { + if (s_x[i]->type != AQ && s_x[i]->type > HPLUS) + continue; + if (s_x[i]->lm < -9 || s_x[i] == 0) + continue; + l_moles = s_x[i]->moles * s_x[i]->z * z_g_map.find(s_x[i]->z)->second; + if (s_x[i]->z < 0) + eq_min += l_moles; + else + eq_plus += l_moles; + l_mu_x += l_moles * s_x[i]->z; + } + l_mu_x += fabs(eq_plus + eq_min); + l_mu_x /= (2 * l_water); + eq_plus = eq_min = 0; } - if (l_z < 0) + + for (i = 0; i < (int)this->s_x.size(); i++) { - if (!strcmp(s_x[i]->name, "Cl-")) - // volumina for f_an... + if (s_x[i]->type != AQ && s_x[i]->type > HPLUS) + continue; + if ((lm = s_x[i]->lm) < -9) + continue; + l_moles = s_x[i]->moles; + if (surf_ptr != NULL) { - V_Cl = s_x[i]->logk[vm_tc]; - V_an += V_Cl * s_x[i]->moles; - m_an += s_x[i]->moles; + l_moles *= z_g_map.find(s_x[i]->z)->second; } - else// if (s_x[i]->Jones_Dole[6]) + if (s_x[i]->Jones_Dole[0] || s_x[i]->Jones_Dole[1] || s_x[i]->Jones_Dole[3]) { - V_an += s_x[i]->logk[vm_tc] * s_x[i]->Jones_Dole[6] * s_x[i]->moles; - m_an += s_x[i]->moles; - } + dw_t_visc = 0; + t1 = l_moles / l_water; + l_z = fabs(s_x[i]->z); + if (l_z) + f_z = (l_z * l_z + l_z) / 2; + else + f_z = l_mu_x / t1; + //if data at tc's other than 25 are scarce, put the values found for 25 C in [7] and [8], optimize [1], [2], and [4]... + if (s_x[i]->Jones_Dole[7] || s_x[i]->Jones_Dole[8]) + { + s_x[i]->Jones_Dole[0] = s_x[i]->Jones_Dole[7] - + s_x[i]->Jones_Dole[1] * exp(-s_x[i]->Jones_Dole[2] * 25.0); + s_x[i]->Jones_Dole[3] = + s_x[i]->Jones_Dole[8] / exp(-s_x[i]->Jones_Dole[4] * 25.0); + } + // find B * m and D * m * mu^d3 + dw_t_visc = (s_x[i]->Jones_Dole[0] + + s_x[i]->Jones_Dole[1] * exp(-s_x[i]->Jones_Dole[2] * tc)) * t1; + Bc += dw_t_visc; + // define f_I from the exponent of the D * m^d3 term... + if (s_x[i]->Jones_Dole[5] >= 1) + t2 = l_mu_x / 3 / s_x[i]->Jones_Dole[5]; + else if (s_x[i]->Jones_Dole[5] > 0.4) + t2 = -0.8 / s_x[i]->Jones_Dole[5]; + else + t2 = -1; + t3 = (s_x[i]->Jones_Dole[3] * exp(-s_x[i]->Jones_Dole[4] * tc)) * + t1 * (pow(l_mu_x, s_x[i]->Jones_Dole[5])*(1 + t2) + pow(t1 * f_z, s_x[i]->Jones_Dole[5])) / (2 + t2); + if (t3 < -1e-5) // add this check + t3 = 0; + Dc += t3; + if (!surf_ptr) s_x[i]->dw_t_visc = dw_t_visc + t3; + //output_msg(sformatf("\t%s\t%e\t%e\t%e\n", s_x[i]->name, t1, Bc, Dc )); + } + // parms for A... + if ((l_z = s_x[i]->z) == 0) + continue; + Dw = s_x[i]->dw; if (Dw) { - // anions for A... - m_min += s_x[i]->moles; - t1 = s_x[i]->moles * l_z; - eq_min -= t1; - eq_dw_min -= t1 / Dw; + Dw *= (0.89 / viscos_0 * tk_x / 298.15); + if (s_x[i]->dw_t) + Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); + } + if (l_z < 0) + { + if (!strcmp(s_x[i]->name, "Cl-")) + // volumina for f_an... + { + V_Cl = s_x[i]->logk[vm_tc]; + V_an += V_Cl * l_moles; + m_an += l_moles; + } + else// if (s_x[i]->Jones_Dole[6]) + { + V_an += s_x[i]->logk[vm_tc] * s_x[i]->Jones_Dole[6] * l_moles; + m_an += l_moles; + } + if (Dw) + { + // anions for A... + m_min += l_moles; + t1 = l_moles * l_z; + eq_min -= t1; + eq_dw_min -= t1 / Dw; + } + } + else if (Dw) + { + // cations for A... + m_plus += l_moles; + t1 = l_moles * l_z; + eq_plus += t1; + eq_dw_plus += t1 / Dw; } } - else if (Dw) + if (m_plus && m_min && eq_dw_plus && eq_dw_min) { - // cations for A... - m_plus += s_x[i]->moles; - t1 = s_x[i]->moles * l_z; - eq_plus += t1; - eq_dw_plus += t1 / Dw; - } - } - if (m_plus && m_min && eq_dw_plus && eq_dw_min) - { - z1 = eq_plus / m_plus; z2 = eq_min / m_min; - D1 = eq_plus / eq_dw_plus; D2 = eq_min / eq_dw_min; + z1 = eq_plus / m_plus; z2 = eq_min / m_min; + D1 = eq_plus / eq_dw_plus; D2 = eq_min / eq_dw_min; - t1 = (D1 - D2) / (sqrt(D1 * z1 + D2 * z2) + sqrt((D1 + D2) * (z1 + z2))); - psi = (D1 * z2 + D2 * z1) / 4.0 - z1 * z2 * t1 * t1; - // Here A is A * viscos_0, avoids multiplication later on... - A = 4.3787e-14 * pow(tk_x, 1.5) / (sqrt(eps_r * (z1 + z2) / ((z1 > z2) ? z1 : z2)) * (D1 * D2)) * psi; - } - else - A = 0; - viscos = viscos_0 + A * sqrt((eq_plus + eq_min) / 2 / mass_water_aq_x); - if (m_an) - V_an /= m_an; - if (!V_Cl) - V_Cl = calc_vm_Cl(); - if (V_an) - fan = 2 - V_an / V_Cl; - //else - // fan = 1; - viscos += viscos_0 * fan * (Bc + Dc); - if (viscos < 0) - { - viscos = viscos_0; - warning_msg("viscosity < 0, reset to viscosity of pure water"); - } - for (i = 0; i < (int)this->s_x.size(); i++) - { - s_x[i]->dw_t_visc /= (Bc + Dc); + t1 = (D1 - D2) / (sqrt(D1 * z1 + D2 * z2) + sqrt((D1 + D2) * (z1 + z2))); + psi = (D1 * z2 + D2 * z1) / 4.0 - z1 * z2 * t1 * t1; + // Here A is A * viscos_0, avoids multiplication later on... + A = 4.3787e-14 * pow(tk_x, 1.5) / (sqrt(eps_r * (z1 + z2) / ((z1 > z2) ? z1 : z2)) * (D1 * D2)) * psi; + } + else + A = 0; + viscos = viscos_0 + A * sqrt((eq_plus + eq_min) / 2 / l_water); + if (m_an) + V_an /= m_an; + if (!V_Cl) + V_Cl = calc_vm_Cl(); + if (V_an) + fan = 2 - V_an / V_Cl; + //else + // fan = 1; + if (Dc < 0) + Dc = 0; // provisional... + viscos += viscos_0 * fan * (Bc + Dc); + if (viscos < 0) + { + viscos = viscos_0; + warning_msg("viscosity < 0, reset to viscosity of pure water"); + } + if (!surf_ptr) + { + for (i = 0; i < (int)this->s_x.size(); i++) + { + if (s_x[i]->type != AQ && s_x[i]->type > HPLUS) + continue; + if ((lm = s_x[i]->lm) < -9) + continue; + if (s_x[i]->Jones_Dole[0] || s_x[i]->Jones_Dole[1] || s_x[i]->Jones_Dole[3]) + s_x[i]->dw_t_visc /= (Bc + Dc); + } + } + else //if (surf_ptr->Get_calc_viscosity()) + { + if (i1_last == 1) + { + surf_ptr->Get_surface_charges()[i1].Set_DDL_viscosity(viscos); + surf_ptr->Set_DDL_viscosity(viscos); + } + else if (i1 < i1_last - 1) + surf_ptr->Get_surface_charges()[i1].Set_DDL_viscosity(viscos); + else if (i1 == i1_last - 1) + surf_ptr->Set_DDL_viscosity(viscos); + } } return viscos; }