From a20d7b52657d58eb303d583ace7b5c97782b8416 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Sun, 14 Apr 2024 17:45:26 -0600 Subject: [PATCH 1/5] Tony changes 20240414, with correction to CH4 Vm. Changes to src. seaw_SC expanded. --- database/Amm.dat | 57 +- database/phreeqc.dat | 60 +- database/pitzer.dat | 15 +- mytest/seaw_SC | 54 +- mytest/seaw_SC.out | 4809 ++++++++++++++++++++++++++++----------- mytest/seaw_SC_101.sel | 29 +- src/PBasic.cpp | 12 +- src/Phreeqc.h | 2 +- src/basicsubs.cpp | 135 +- src/global_structures.h | 24 +- src/read.cpp | 6 +- src/transport.cpp | 124 +- 12 files changed, 3763 insertions(+), 1564 deletions(-) diff --git a/database/Amm.dat b/database/Amm.dat index 569be7eff..b1d6a9d9c 100644 --- a/database/Amm.dat +++ b/database/Amm.dat @@ -63,14 +63,17 @@ SOLUTION_SPECIES H+ = H+ -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 + -dw 9.31e-9 838 16.315 0.809 2.376 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif +# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc +# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif -# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024 +# For SC, Dw(TK) *= (viscos_0_tc / viscos)^2.376 # 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) + +# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. e- = e- H2O = H2O -dw 2.299e-9 -254 @@ -141,9 +144,9 @@ CO3-2 = CO3-2 -dw 0.955e-9 -103 2.246 7.13e-2 0.3686 SO4-2 = SO4-2 -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 + -Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC + -viscosity -0.30 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605 + -dw 1.07e-9 -114 17 6.02e-2 4.94e-2 NO3- = NO3- -gamma 3.0 0 -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 @@ -151,7 +154,7 @@ NO3- = NO3- -dw 1.90e-9 104 1.11 AmmH+ = AmmH+ -gamma 2.5 0 - -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 + -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 -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 @@ -245,7 +248,7 @@ CO3-2 + 2 H+ = CO2 + H2O CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O -log_k 41.071 -delta_h -61.039 kcal - -Vm .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 SO4-2 + H+ = HSO4- -log_k 1.988; -delta_h 3.85 kcal @@ -308,10 +311,10 @@ AmmH+ = Amm + H+ # -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 AmmH+ + SO4-2 = AmmHSO4- -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 + -log_k 1.106; -delta_h 4.30 kcal + -Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339 + -viscosity 0.24 0 0 3.3e-3 -0.10 0.528 0.748 + -dw 1.35e-9 500 12.50 3.0 -1 H3BO3 = H2BO3- + H+ -log_k -9.24 -delta_h 3.224 kcal @@ -409,16 +412,16 @@ Mg+2 + SO4-2 = MgSO4 -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 + -Vm 8.65 -10.21 29.58 -18.60 1.061 + -viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.70e-3 0.696 -dw 4.45e-10 SO4-2 + MgSO4 = Mg(SO4)2-2 -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 + -Vm -8.14 -62.20 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2 + -viscosity -0.169 5e-4 -5.69e-2 0.110 2.03e-3 2.027 -1e-3 + -dw 0.845e-9 -200 8.0 0 0.965 Mg+2 + PO4-3 = MgPO4- -log_k 6.589 -delta_h 3.10 kcal @@ -438,8 +441,8 @@ Mg+2 + F- = MgF+ Na+ + OH- = NaOH -log_k -10 # remove this complex Na+ + HCO3- = NaHCO3 - -log_k -0.06; -delta_h 23 kJ - -gamma 0 0.1 + -log_k -0.06; -delta_h 21 kJ + -gamma 0 0.2 -Vm 7.95 0 0 0 0.609 -viscosity -4e-2 -2.717 1.67e-5 -dw 6.73e-10 @@ -447,9 +450,9 @@ Na+ + SO4-2 = NaSO4- -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 + -Vm 1.99 -10.78 21.88 -12.70 1.601 5 32.38 501 1.565e-2 0.2325 + -viscosity 0.20 -5.93e-2 -4.0e-4 8.46e-3 1.78e-3 2.308 -0.208 + -dw 1.13e-9 -23 8.50 0.392 0.521 Na+ + HPO4-2 = NaHPO4- -log_k 0.29 -gamma 5.4 0 @@ -466,9 +469,9 @@ K+ + SO4-2 = KSO4- -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 + -Vm 13.48 -18.03 61.74 -19.60 2.046 5.4 -17.32 0 0.1522 1.919 + -viscosity -1.0 1.06 1e-4 -0.464 3.78e-2 0.539 -0.690 + -dw 0.90e-9 63 8.48 0 1.80 K+ + HPO4-2 = KHPO4- -log_k 0.29 -gamma 5.4 0 @@ -2014,7 +2017,7 @@ 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 diff --git a/database/phreeqc.dat b/database/phreeqc.dat index d632cbd49..81550e9e5 100644 --- a/database/phreeqc.dat +++ b/database/phreeqc.dat @@ -63,14 +63,17 @@ SOLUTION_SPECIES H+ = H+ -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 + -dw 9.31e-9 838 16.315 0.809 2.376 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif +# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc +# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif -# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024 +# For SC, Dw(TK) *= (viscos_0_tc / viscos)^2.376 # 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) + +# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. e- = e- H2O = H2O -dw 2.299e-9 -254 @@ -141,9 +144,9 @@ CO3-2 = CO3-2 -dw 0.955e-9 -103 2.246 7.13e-2 0.3686 SO4-2 = SO4-2 -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 + -Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC + -viscosity -0.30 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605 + -dw 1.07e-9 -114 17 6.02e-2 4.94e-2 NO3- = NO3- -gamma 3.0 0 -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 @@ -151,7 +154,7 @@ NO3- = NO3- -dw 1.90e-9 104 1.11 #AmmH+ = AmmH+ # -gamma 2.5 0 -# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 +# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 # -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 @@ -245,7 +248,7 @@ CO3-2 + 2 H+ = CO2 + H2O CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O -log_k 41.071 -delta_h -61.039 kcal - -Vm .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 SO4-2 + H+ = HSO4- -log_k 1.988; -delta_h 3.85 kcal @@ -298,7 +301,7 @@ NO3- + 10 H+ + 8 e- = NH4+ + 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 + -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 -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 @@ -317,10 +320,11 @@ NH4+ = NH3 + H+ # -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 1.106; -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 + -gamma 6.54 -0.08 + -log_k 1.106; -delta_h 4.30 kcal + -Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339 + -viscosity 0.24 0 0 3.3e-3 -0.10 0.528 0.748 + -dw 1.35e-9 500 12.50 3.0 -1 H3BO3 = H2BO3- + H+ -log_k -9.24 -delta_h 3.224 kcal @@ -418,16 +422,16 @@ Mg+2 + SO4-2 = MgSO4 -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 + -Vm 8.65 -10.21 29.58 -18.60 1.061 + -viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.70e-3 0.696 -dw 4.45e-10 SO4-2 + MgSO4 = Mg(SO4)2-2 -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 + -Vm -8.14 -62.20 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2 + -viscosity -0.169 5e-4 -5.69e-2 0.110 2.03e-3 2.027 -1e-3 + -dw 0.845e-9 -200 8.0 0 0.965 Mg+2 + PO4-3 = MgPO4- -log_k 6.589 -delta_h 3.10 kcal @@ -447,8 +451,8 @@ Mg+2 + F- = MgF+ Na+ + OH- = NaOH -log_k -10 # remove this complex Na+ + HCO3- = NaHCO3 - -log_k -0.06; -delta_h 23 kJ - -gamma 0 0.1 + -log_k -0.06; -delta_h 21 kJ + -gamma 0 0.2 -Vm 7.95 0 0 0 0.609 -viscosity -4e-2 -2.717 1.67e-5 -dw 6.73e-10 @@ -456,9 +460,9 @@ Na+ + SO4-2 = NaSO4- -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 + -Vm 1.99 -10.78 21.88 -12.70 1.601 5 32.38 501 1.565e-2 0.2325 + -viscosity 0.20 -5.93e-2 -4.0e-4 8.46e-3 1.78e-3 2.308 -0.208 + -dw 1.13e-9 -23 8.50 0.392 0.521 Na+ + HPO4-2 = NaHPO4- -log_k 0.29 -gamma 5.4 0 @@ -475,9 +479,9 @@ K+ + SO4-2 = KSO4- -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 + -Vm 13.48 -18.03 61.74 -19.60 2.046 5.4 -17.32 0 0.1522 1.919 + -viscosity -1.0 1.06 1e-4 -0.464 3.78e-2 0.539 -0.690 + -dw 0.90e-9 63 8.48 0 1.80 K+ + HPO4-2 = KHPO4- -log_k 0.29 -gamma 5.4 0 @@ -2026,7 +2030,7 @@ 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 diff --git a/database/pitzer.dat b/database/pitzer.dat index 4d86d0da2..4b40edcbe 100644 --- a/database/pitzer.dat +++ b/database/pitzer.dat @@ -36,12 +36,17 @@ Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES H+ = H+ -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 + -dw 9.31e-9 823 5.314 0 3.0 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif +# Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc +# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif -# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024 +# For SC, Dw(TK) *= (viscos_0_tc / viscos)^3.0 # 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)) + +# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. e- = e- H2O = H2O -dw 2.299e-9 -254 @@ -90,9 +95,9 @@ CO3-2 = CO3-2 -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 - -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 + -Vm -7.77 43.17 176 -51.45 3.794 0 4.97 20.5 -5.77e-2 0.45 + -viscosity -4.10e-2 0.1735 1.308e-2 2.16e-4 2.83e-2 3.375 0.210 + -dw 1.07e-9 -63 0.397 0.982 1.01 B(OH)3 = B(OH)3 -Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt -dw 1.1e-9 diff --git a/mytest/seaw_SC b/mytest/seaw_SC index 1ffc070a7..eeb937304 100644 --- a/mytest/seaw_SC +++ b/mytest/seaw_SC @@ -37,29 +37,45 @@ SOLUTION 1 SEAWATER FROM NORDSTROM AND OTHERS (1979) REACTION_TEMPERATURE 0 40 in 9 USER_GRAPH --axis_titles "temp / oC" "Conductance / mS/cm" --headings Miller`88 phreeqc McCleskey +# -connect_simulations false +-axis_titles "temp / oC" "Conductance / mS/cm" "viscosity / mPa.s" +-headings Miller`88 phreeqc McCleskey x viscos_0 viscos # 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 +10 A = 2.1923 : B = 0.12842 : kk= 0.0320 : ss= 0.00290 : h = 0.1243 : ff= 0.000978 +20 S = 35.08 # salinity / (0/00): select the column of ppm's, TextFX -> Tools -> Add up numbers +30 xx = 0.0000165 : T = tc +40 K = (A + B * T^(1 + kk) / (1 + T^kk) * exp(ss * T)) * S / (1 + S^h) * exp(-ff * S) * exp(-xx * (S -35) * (T - 20)) +# pressure effect, Bradshaw and Schleicher, 1980, IEEE Journal 5, 50-62 (-1 - 30 oC) +50 A1 = 2.070e-5 : A2 = -6.370e-10 : A3 = 3.989e-15 +60 B1 = 3.426e-2 : B2 = 4.464e-4 : B3 = 4.215e-1 : B4 =-3.107e-3 +70 p = pressure / 1.01325 * 10 : R = S / 35.009 +80 aa = (A1 * p + A2 * p^2 + A3 * p^3) / (1 + B1 * T + B2 *T^2 + B3 * R + B4 * R * T) +90 K = K * (1 + aa) #: print tc, aa +92 if pressure > 100 and tc > 31 then end + +100 plot_xy tc, K, line_width = 0, color = Red +102 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) +120 if step_no = 1 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$((get(1) / (get(2) - 1))^0.5 * 100, 0, 2) + ' %' +140 if T = 40 then print 'relative s.d. ' + str_f$((get(1) / (get(2) - 1))^0.5 * 100, 0, 2) + ' %' -150 T = tc : sqrt_mu = mu^0.5 +150 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 +180 if pressure < 100 then plot_xy tc, m_sc, color = Blue, symbol_size = 0 + +190 dif2 = m_sc/ k - 1 : put(dif2^2 + get(3), 3) +200 if tc = 40 then print 'relative s.d. MsCleskey: ' + str_f$((get(3) / (get(2) - 1))^0.5 * 100, 0, 2) + ' %' +# 210 graph_x tc : graph_sy viscos_0, viscos + +INCLUDE$ McCleskey.phr +END + +USE solution 1; USE reaction_temperature 1 +REACTION_PRESSURE 1 +1e3 +USER_GRAPH 1; -connect_simulations false +-headings P=1000 phr McC x v_0 v + diff --git a/mytest/seaw_SC.out b/mytest/seaw_SC.out index 802c97c62..b002de59f 100644 --- a/mytest/seaw_SC.out +++ b/mytest/seaw_SC.out @@ -13,6 +13,7 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + CALCULATE_VALUES RATES END ------------------------------------ @@ -49,28 +50,31 @@ Reading input data for simulation 1. 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 + + Reading data from McCleskey.phr ... + -axis_titles "temp / oC" "Conductance / mS/cm" "viscosity / mPa.s" + -headings Miller`88 phreeqc McCleskey x viscos_0 viscos + 10 A = 2.1923 : B = 0.12842 : kk= 0.0320 : ss= 0.00290 : h = 0.1243 : ff= 0.000978 + 20 S = 35.08 + 30 xx = 0.0000165 : T = tc + 40 K = (A + B * T^(1 + kk) / (1 + T^kk) * exp(ss * T)) * S / (1 + S^h) * exp(-ff * S) * exp(-xx * (S -35) * (T - 20)) + 50 A1 = 2.070e-5 : A2 = -6.370e-10 : A3 = 3.989e-15 + 60 B1 = 3.426e-2 : B2 = 4.464e-4 : B3 = 4.215e-1 : B4 =-3.107e-3 + 70 p = pressure / 1.01325 * 10 : R = S / 35.009 + 80 aa = (A1 * p + A2 * p^2 + A3 * p^3) / (1 + B1 * T + B2 *T^2 + B3 * R + B4 * R * T) + 90 K = K * (1 + aa) + 92 if pressure > 100 and tc > 31 then end + 100 plot_xy tc, K, line_width = 0, color = Red + 102 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) + 120 if step_no = 1 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$((get(1) / (get(2) - 1))^0.5 * 100, 0, 2) + ' %' - 150 T = tc : sqrt_mu = mu^0.5 + 140 if T = 40 then print 'relative s.d. ' + str_f$((get(1) / (get(2) - 1))^0.5 * 100, 0, 2) + ' %' + 150 sqrt_mu = mu^0.5 160 gosub 2000 - 180 plot_xy tc, m_sc, color = Green, symbol_size = 0 - - Reading data from ./McCleskey.phr ... + 180 if pressure < 100 then plot_xy tc, m_sc, color = Blue, symbol_size = 0 + 190 dif2 = m_sc/ k - 1 : put(dif2^2 + get(3), 3) + 200 if tc = 40 then print 'relative s.d. MsCleskey: ' + str_f$((get(3) / (get(2) - 1))^0.5 * 100, 0, 2) + ' %' 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) @@ -103,6 +107,7 @@ Reading input data for simulation 1. 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 + END ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- @@ -130,72 +135,73 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) 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 + Specific Conductance (µS/cm, 25°C) = 52856 + Density (g/cm³) = 1.02328 + Volume (L) = 1.01278 + Viscosity (mPa s) = 0.96027 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 + Total carbon (mol/kg) = 2.240e-03 + Total CO2 (mol/kg) = 2.240e-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 + Total O = 5.563028e+01 ----------------------------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- 2.703e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 + OH- 2.703e-06 1.647e-06 -5.568 -5.783 -0.215 -2.64 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) + AmmH+ 1.618e-06 9.103e-07 -5.791 -6.041 -0.250 18.48 + Amm 7.378e-08 8.610e-08 -7.132 -7.065 0.067 24.42 + AmmHSO4- 3.206e-08 2.000e-08 -7.494 -7.699 -0.205 18.66 +C(4) 2.240e-03 + HCO3- 1.520e-03 1.027e-03 -2.818 -2.988 -0.170 25.99 + MgHCO3+ 2.745e-04 1.727e-04 -3.562 -3.763 -0.201 5.82 + NaHCO3 2.221e-04 3.024e-04 -3.653 -3.519 0.134 31.73 + MgCO3 9.394e-05 1.096e-04 -4.027 -3.960 0.067 -17.09 + CaHCO3+ 4.704e-05 3.256e-05 -4.328 -4.487 -0.160 9.96 + CO3-2 3.835e-05 7.992e-06 -4.416 -5.097 -0.681 -0.52 + CaCO3 2.859e-05 3.337e-05 -4.544 -4.477 0.067 -14.60 + CO2 1.281e-05 1.419e-05 -4.892 -4.848 0.044 34.43 + KHCO3 2.929e-06 2.972e-06 -5.533 -5.527 0.006 41.03 + MnCO3 2.657e-10 3.100e-10 -9.576 -9.509 0.067 (0) + MnHCO3+ 6.735e-11 4.469e-11 -10.172 -10.350 -0.178 (0) + (CO2)2 3.166e-12 3.694e-12 -11.500 -11.432 0.067 68.87 + FeCO3 1.660e-16 1.937e-16 -15.780 -15.713 0.067 (0) + FeHCO3+ 1.390e-16 1.037e-16 -15.857 -15.984 -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) + Ca+2 9.933e-03 2.485e-03 -2.003 -2.605 -0.602 -16.70 + CaSO4 6.518e-04 7.606e-04 -3.186 -3.119 0.067 7.50 + CaHCO3+ 4.704e-05 3.256e-05 -4.328 -4.487 -0.160 9.96 + CaCO3 2.859e-05 3.337e-05 -4.544 -4.477 0.067 -14.60 + CaOH+ 8.992e-08 6.712e-08 -7.046 -7.173 -0.127 (0) + CaHSO4+ 4.036e-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 + MnCl+ 1.070e-09 7.103e-10 -8.970 -9.149 -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 + MnCl2 9.486e-11 1.107e-10 -10.023 -9.956 0.067 85.89 + MnCl3- 1.640e-11 1.088e-11 -10.785 -10.963 -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) 5.715e-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) + FeCO3 1.660e-16 1.937e-16 -15.780 -15.713 0.067 (0) + FeHCO3+ 1.390e-16 1.037e-16 -15.857 -15.984 -0.127 (0) + FeOH+ 7.833e-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) @@ -203,7 +209,7 @@ 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) + FeOH+2 1.476e-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) @@ -216,49 +222,50 @@ Fe(3) 3.711e-08 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 + K+ 1.039e-02 6.478e-03 -1.983 -2.189 -0.205 9.66 + KSO4- 1.873e-04 1.697e-04 -3.728 -3.770 -0.043 11.35 + KHCO3 2.929e-06 2.972e-06 -5.533 -5.527 0.006 41.03 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) + Mg+2 4.980e-02 1.437e-02 -1.303 -1.842 -0.540 -20.42 + MgSO4 4.757e-03 6.477e-03 -2.323 -2.189 0.134 -7.92 + MgHCO3+ 2.745e-04 1.727e-04 -3.562 -3.763 -0.201 5.82 + Mg(SO4)2-2 1.297e-04 3.672e-05 -3.887 -4.435 -0.548 32.91 + MgCO3 9.394e-05 1.096e-04 -4.027 -3.960 0.067 -17.09 + MgOH+ 1.205e-05 8.493e-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) + Mn+2 2.127e-09 4.883e-10 -8.672 -9.311 -0.639 -16.37 + MnCl+ 1.070e-09 7.103e-10 -8.970 -9.149 -0.178 -2.79 + MnCO3 2.657e-10 3.100e-10 -9.576 -9.509 0.067 (0) + MnSO4 1.281e-10 1.495e-10 -9.893 -9.825 0.067 22.54 + MnCl2 9.486e-11 1.107e-10 -10.023 -9.956 0.067 85.89 + MnHCO3+ 6.735e-11 4.469e-11 -10.172 -10.350 -0.178 (0) + MnCl3- 1.640e-11 1.088e-11 -10.785 -10.963 -0.178 45.78 + MnOH+ 3.078e-12 2.043e-12 -11.512 -11.690 -0.178 (0) + Mn(OH)3- 5.027e-20 3.336e-20 -19.299 -19.477 -0.178 (0) + Mn(NO3)2 1.350e-20 1.576e-20 -19.870 -19.802 0.067 41.04 +Mn(3) 5.351e-26 + Mn+3 5.351e-26 4.263e-27 -25.272 -26.370 -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 + Mn(NO3)2 1.350e-20 1.576e-20 -19.870 -19.802 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) + Na+ 4.712e-01 3.381e-01 -0.327 -0.471 -0.144 -0.51 + NaSO4- 1.396e-02 9.474e-03 -1.855 -2.023 -0.168 8.22 + NaHCO3 2.221e-04 3.024e-04 -3.653 -3.519 0.134 31.73 + NaOH 4.773e-17 5.570e-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 + NaSO4- 1.396e-02 9.474e-03 -1.855 -2.023 -0.168 8.22 + SO4-2 9.440e-03 1.721e-03 -2.025 -2.764 -0.739 38.41 + MgSO4 4.757e-03 6.477e-03 -2.323 -2.189 0.134 -7.92 + CaSO4 6.518e-04 7.606e-04 -3.186 -3.119 0.067 7.50 + KSO4- 1.873e-04 1.697e-04 -3.728 -3.770 -0.043 11.35 + Mg(SO4)2-2 1.297e-04 3.672e-05 -3.887 -4.435 -0.548 32.91 + AmmHSO4- 3.206e-08 2.000e-08 -7.494 -7.699 -0.205 18.66 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) + MnSO4 1.281e-10 1.495e-10 -9.893 -9.825 0.067 22.54 + CaHSO4+ 4.036e-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) @@ -273,15 +280,15 @@ Si 7.382e-05 Phase SI** log IAP log K(298 K, 1 atm) - Amm(g) -8.87 -7.07 1.80 Amm + Amm(g) -8.86 -7.07 1.80 Amm Anhydrite -1.09 -5.37 -4.28 CaSO4 - Aragonite 0.65 -7.69 -8.34 CaCO3 + Aragonite 0.63 -7.70 -8.34 CaCO3 Arcanite -5.26 -7.14 -1.88 K2SO4 - Calcite 0.79 -7.69 -8.48 CaCO3 + Calcite 0.78 -7.70 -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 + Chrysotile 3.42 35.62 32.20 Mg3Si2O5(OH)4 + CO2(g) -3.38 -4.85 -1.47 CO2 + Dolomite 2.44 -14.64 -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 @@ -299,12 +306,12 @@ Si 7.382e-05 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 + Pyrolusite -0.93 40.45 41.38 MnO2:H2O Quartz -0.09 -4.07 -3.98 SiO2 - Rhodochrosite -3.27 -14.40 -11.13 MnCO3 + Rhodochrosite -3.28 -14.41 -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 + Siderite -9.20 -20.09 -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 @@ -327,7 +334,7 @@ Using temperature 1. Elements Molality Moles Amm 1.724e-06 1.724e-06 - C 2.236e-03 2.236e-03 + C 2.240e-03 2.240e-03 Ca 1.066e-02 1.066e-02 Cl 5.657e-01 5.657e-01 Fe 3.711e-08 3.711e-08 @@ -341,161 +348,163 @@ Using temperature 1. ----------------------------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 + pH = 8.604 Charge balance + pe = 12.491 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 28400 + Density (g/cm³) = 1.02806 + Volume (L) = 1.00807 + Viscosity (mPa s) = 1.91061 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 + Total CO2 (mol/kg) = 2.240e-03 + Temperature (°C) = 0.00 Electrical balance (eq) = 7.936e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 - Iterations = 22 + Iterations = 21 Total H = 1.110148e+02 - Total O = 5.563027e+01 + Total O = 5.563028e+01 ----------------------------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- 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 + OH- 7.334e-07 4.535e-07 -6.135 -6.343 -0.209 -4.84 + H+ 3.274e-09 2.491e-09 -8.485 -8.604 -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 + AmmH+ 1.674e-06 9.587e-07 -5.776 -6.018 -0.242 17.36 + Amm 2.713e-08 3.171e-08 -7.567 -7.499 0.068 22.40 + AmmHSO4- 2.201e-08 1.385e-08 -7.657 -7.859 -0.201 0.81 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) + CH4 0.000e+00 0.000e+00 -145.820 -145.753 0.068 32.63 +C(4) 2.240e-03 + HCO3- 1.618e-03 1.106e-03 -2.791 -2.956 -0.165 23.26 + MgHCO3+ 3.018e-04 1.925e-04 -3.520 -3.716 -0.195 4.52 + NaHCO3 1.117e-04 1.526e-04 -3.952 -3.817 0.135 31.92 + MgCO3 8.980e-05 1.050e-04 -4.047 -3.979 0.068 -17.05 + CO3-2 4.788e-05 1.044e-05 -4.320 -4.981 -0.661 -5.61 + CaCO3 3.175e-05 3.710e-05 -4.498 -4.431 0.068 -14.71 + CaHCO3+ 2.718e-05 1.901e-05 -4.566 -4.721 -0.155 8.36 + CO2 9.605e-06 1.065e-05 -5.017 -4.973 0.045 33.05 + KHCO3 2.047e-06 2.077e-06 -5.689 -5.683 0.006 40.86 + MnCO3 3.493e-10 4.082e-10 -9.457 -9.389 0.068 (0) + MnHCO3+ 7.225e-11 4.852e-11 -10.141 -10.314 -0.173 (0) + (CO2)2 6.850e-13 8.006e-13 -12.164 -12.097 0.068 66.09 + FeCO3 2.925e-19 3.418e-19 -18.534 -18.466 0.068 (0) + FeHCO3+ 1.998e-19 1.510e-19 -18.699 -18.821 -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) + Ca+2 9.892e-03 2.602e-03 -2.005 -2.585 -0.580 -17.88 + CaSO4 7.093e-04 8.290e-04 -3.149 -3.081 0.068 6.05 + CaCO3 3.175e-05 3.710e-05 -4.498 -4.431 0.068 -14.71 + CaHCO3+ 2.718e-05 1.901e-05 -4.566 -4.721 -0.155 8.36 + CaOH+ 2.250e-07 1.700e-07 -6.648 -6.770 -0.122 (0) + CaHSO4+ 1.361e-11 1.028e-11 -10.866 -10.988 -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) + MnCl+ 1.082e-09 7.265e-10 -8.966 -9.139 -0.173 -13.57 + HCl 1.870e-10 3.631e-10 -9.728 -9.440 0.288 (0) + MnCl2 9.830e-11 1.149e-10 -10.007 -9.940 0.068 133.44 + MnCl3- 1.707e-11 1.146e-11 -10.768 -10.941 -0.173 45.80 + FeCl2+ 2.386e-18 1.602e-18 -17.622 -17.795 -0.173 (0) + FeCl+2 2.050e-18 4.169e-19 -17.688 -18.380 -0.692 (0) + FeCl+ 9.037e-19 6.826e-19 -18.044 -18.166 -0.122 (0) + FeCl3 4.967e-20 5.805e-20 -19.304 -19.236 0.068 (0) +Fe(2) 7.406e-18 + Fe+2 5.700e-18 1.365e-18 -17.244 -17.865 -0.621 -23.15 + FeCl+ 9.037e-19 6.826e-19 -18.044 -18.166 -0.122 (0) + FeCO3 2.925e-19 3.418e-19 -18.534 -18.466 0.068 (0) + FeSO4 2.772e-19 3.240e-19 -18.557 -18.489 0.068 59.59 + FeHCO3+ 1.998e-19 1.510e-19 -18.699 -18.821 -0.122 (0) + FeOH+ 3.293e-20 2.211e-20 -19.482 -19.655 -0.173 (0) + Fe(OH)2 5.905e-24 6.901e-24 -23.229 -23.161 0.068 (0) + Fe(OH)3- 1.149e-25 7.719e-26 -24.939 -25.112 -0.173 (0) + FeHSO4+ 7.139e-27 5.393e-27 -26.146 -26.268 -0.122 (0) + Fe(HS)2 0.000e+00 0.000e+00 -293.580 -293.512 0.068 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -433.651 -433.773 -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) + Fe(OH)3 2.821e-08 3.296e-08 -7.550 -7.482 0.068 (0) + Fe(OH)4- 5.783e-09 3.952e-09 -8.238 -8.403 -0.165 (0) + Fe(OH)2+ 3.126e-09 2.136e-09 -8.505 -8.670 -0.165 (0) + FeOH+2 2.268e-13 4.613e-14 -12.644 -13.336 -0.692 (0) + FeCl2+ 2.386e-18 1.602e-18 -17.622 -17.795 -0.173 (0) + FeCl+2 2.050e-18 4.169e-19 -17.688 -18.380 -0.692 (0) + FeSO4+ 1.776e-18 1.193e-18 -17.751 -17.924 -0.173 (0) + Fe+3 1.058e-18 9.050e-20 -17.975 -19.043 -1.068 (0) + Fe(SO4)2- 6.826e-20 5.156e-20 -19.166 -19.288 -0.122 (0) + FeCl3 4.967e-20 5.805e-20 -19.304 -19.236 0.068 (0) + Fe2(OH)2+4 1.576e-23 1.769e-25 -22.803 -24.752 -1.950 (0) + FeHSO4+2 2.759e-26 8.981e-27 -25.559 -26.047 -0.487 (0) + Fe3(OH)4+5 1.090e-27 9.790e-31 -26.963 -30.009 -3.046 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -45.288 -45.220 0.068 28.65 + H2 0.000e+00 0.000e+00 -45.289 -45.221 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 + K+ 1.035e-02 6.549e-03 -1.985 -2.184 -0.199 8.49 + KSO4- 2.307e-04 2.120e-04 -3.637 -3.674 -0.037 5.58 + KHCO3 2.047e-06 2.077e-06 -5.689 -5.683 0.006 40.86 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) + Mg+2 5.108e-02 1.547e-02 -1.292 -1.811 -0.519 -19.67 + MgSO4 3.399e-03 4.643e-03 -2.469 -2.333 0.135 -21.43 + MgHCO3+ 3.018e-04 1.925e-04 -3.520 -3.716 -0.195 4.52 + Mg(SO4)2-2 1.909e-04 5.619e-05 -3.719 -4.250 -0.531 26.53 + MgCO3 8.980e-05 1.050e-04 -4.047 -3.979 0.068 -17.05 + MgOH+ 2.642e-06 1.881e-06 -5.578 -5.726 -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 + Mn+2 2.055e-09 4.922e-10 -8.687 -9.308 -0.621 -17.55 + MnCl+ 1.082e-09 7.265e-10 -8.966 -9.139 -0.173 -13.57 + MnCO3 3.493e-10 4.082e-10 -9.457 -9.389 0.068 (0) + MnCl2 9.830e-11 1.149e-10 -10.007 -9.940 0.068 133.44 + MnSO4 9.784e-11 1.143e-10 -10.009 -9.942 0.068 39.69 + MnHCO3+ 7.225e-11 4.852e-11 -10.141 -10.314 -0.173 (0) + MnCl3- 1.707e-11 1.146e-11 -10.768 -10.941 -0.173 45.80 + MnOH+ 8.019e-13 5.385e-13 -12.096 -12.269 -0.173 (0) + Mn(OH)3- 7.084e-19 4.757e-19 -18.150 -18.323 -0.173 (0) + Mn(NO3)2 1.491e-20 1.743e-20 -19.826 -19.759 0.068 51.03 +Mn(3) 1.024e-23 + Mn+3 1.024e-23 8.755e-25 -22.990 -24.058 -1.068 (0) +N(0) 1.188e-11 + N2 5.941e-12 6.943e-12 -11.226 -11.158 0.068 29.29 +N(3) 1.025e-16 + NO2- 1.025e-16 6.118e-17 -15.989 -16.213 -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 + Mn(NO3)2 1.491e-20 1.743e-20 -19.826 -19.759 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 + NaSO4- 1.303e-02 8.940e-03 -1.885 -2.049 -0.164 3.10 + NaHCO3 1.117e-04 1.526e-04 -3.952 -3.817 0.135 31.92 + NaOH 1.335e-17 1.560e-17 -16.875 -16.807 0.068 (0) +O(0) 2.962e-11 + O2 1.481e-11 1.731e-11 -10.829 -10.762 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) + H2S 0.000e+00 0.000e+00 -143.618 -143.550 0.068 26.92 + S-2 0.000e+00 0.000e+00 -146.733 -147.425 -0.692 (0) + (H2S)2 0.000e+00 0.000e+00 -288.776 -288.708 0.068 30.91 + Fe(HS)2 0.000e+00 0.000e+00 -293.580 -293.512 0.068 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -433.651 -433.773 -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) + NaSO4- 1.303e-02 8.940e-03 -1.885 -2.049 -0.164 3.10 + SO4-2 1.151e-02 2.199e-03 -1.939 -2.658 -0.719 31.36 + MgSO4 3.399e-03 4.643e-03 -2.469 -2.333 0.135 -21.43 + CaSO4 7.093e-04 8.290e-04 -3.149 -3.081 0.068 6.05 + KSO4- 2.307e-04 2.120e-04 -3.637 -3.674 -0.037 5.58 + Mg(SO4)2-2 1.909e-04 5.619e-05 -3.719 -4.250 -0.531 26.53 + AmmHSO4- 2.201e-08 1.385e-08 -7.657 -7.859 -0.201 0.81 + HSO4- 4.350e-10 3.286e-10 -9.361 -9.483 -0.122 37.94 + MnSO4 9.784e-11 1.143e-10 -10.009 -9.942 0.068 39.69 + CaHSO4+ 1.361e-11 1.028e-11 -10.866 -10.988 -0.122 (0) + FeSO4+ 1.776e-18 1.193e-18 -17.751 -17.924 -0.173 (0) + FeSO4 2.772e-19 3.240e-19 -18.557 -18.489 0.068 59.59 + Fe(SO4)2- 6.826e-20 5.156e-20 -19.166 -19.288 -0.122 (0) + FeHSO4+2 2.759e-26 8.981e-27 -25.559 -26.047 -0.487 (0) + FeHSO4+ 7.139e-27 5.393e-27 -26.146 -26.268 -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) + H4SiO4 7.108e-05 8.307e-05 -4.148 -4.081 0.068 55.30 + H3SiO4- 2.747e-06 1.752e-06 -5.561 -5.756 -0.195 27.20 + H2SiO4-2 3.306e-11 7.208e-12 -10.481 -11.142 -0.661 (0) ------------------------------Saturation indices------------------------------- @@ -503,46 +512,46 @@ Si 7.382e-05 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 + Aragonite 0.65 -7.57 -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 + Calcite 0.82 -7.57 -8.39 CaCO3 + CH4(g) -143.28 -145.75 -2.47 CH4 Chalcedony -0.20 -4.06 -3.87 SiO2 - Chrysotile 2.47 38.04 35.57 Mg3Si2O5(OH)4 + Chrysotile 2.45 38.02 35.57 Mg3Si2O5(OH)4 CO2(g) -3.86 -4.97 -1.11 CO2 - Dolomite 2.48 -14.34 -16.82 CaMg(CO3)2 + Dolomite 2.46 -14.36 -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 + FeS(ppt) -147.64 -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 + H2S(g) -142.89 -150.90 -8.01 H2S Halite -2.45 -0.90 1.55 NaCl - Hausmannite -1.91 65.87 67.78 Mn3O4 + Hausmannite -1.93 65.85 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 + Jarosite-K -5.95 -13.06 -7.11 KFe3(SO4)2(OH)6 Kieserite -2.97 -4.48 -1.50 MgSO4:H2O - Mackinawite -146.92 -151.56 -4.65 FeS + Mackinawite -146.91 -151.56 -4.65 FeS Manganite 3.64 28.98 25.34 MnOOH - Melanterite -18.02 -20.59 -2.57 FeSO4:7H2O + Melanterite -18.01 -20.58 -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 + O2(g) -8.10 -10.76 -2.66 O2 + Pyrite -241.04 -260.27 -19.24 FeS2 + Pyrochroite -7.32 7.88 15.20 Mn(OH)2 + Pyrolusite 4.31 50.06 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 + Rhodochrosite -3.26 -14.29 -11.03 MnCO3 + Sepiolite 2.08 18.56 16.48 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -0.10 18.56 18.66 Mg2Si3O7.5OH:3H2O + Siderite -12.12 -22.85 -10.72 FeCO3 SiO2(a) -1.13 -4.06 -2.94 SiO2 - Sulfur -106.89 -101.37 5.52 S + Sulfur -106.88 -101.36 5.52 S Sylvite -3.39 -2.62 0.76 KCl - Talc 5.42 29.92 24.51 Mg3Si4O10(OH)2 + Talc 5.39 29.90 24.51 Mg3Si4O10(OH)2 Thenardite -3.41 -3.58 -0.18 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -558,7 +567,7 @@ Using temperature 1. Elements Molality Moles Amm 1.724e-06 1.724e-06 - C 2.236e-03 2.236e-03 + C 2.240e-03 2.240e-03 Ca 1.066e-02 1.066e-02 Cl 5.657e-01 5.657e-01 Fe 3.711e-08 3.711e-08 @@ -572,161 +581,163 @@ Using temperature 1. ----------------------------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 + pH = 8.518 Charge balance + pe = 12.130 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 5°C) = 32989 + Density (g/cm³) = 1.02760 + Volume (L) = 1.00851 + Viscosity (mPa s) = 1.62319 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 + Total CO2 (mol/kg) = 2.240e-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 + Total O = 5.563028e+01 ----------------------------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- 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 + OH- 9.762e-07 6.022e-07 -6.010 -6.220 -0.210 -4.16 + H+ 3.994e-09 3.035e-09 -8.399 -8.518 -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 + AmmH+ 1.666e-06 9.512e-07 -5.778 -6.022 -0.243 17.69 + Amm 3.349e-08 3.913e-08 -7.475 -7.408 0.068 23.02 + AmmHSO4- 2.383e-08 1.497e-08 -7.623 -7.825 -0.202 5.97 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) + CH4 0.000e+00 0.000e+00 -142.968 -142.900 0.068 33.36 +C(4) 2.240e-03 + HCO3- 1.603e-03 1.093e-03 -2.795 -2.961 -0.166 24.06 + MgHCO3+ 2.940e-04 1.871e-04 -3.532 -3.728 -0.196 4.90 + NaHCO3 1.300e-04 1.775e-04 -3.886 -3.751 0.135 31.89 + MgCO3 9.224e-05 1.078e-04 -4.035 -3.968 0.068 -17.06 + CO3-2 4.645e-05 1.005e-05 -4.333 -4.998 -0.665 -4.03 + CaHCO3+ 3.218e-05 2.247e-05 -4.492 -4.648 -0.156 8.82 + CaCO3 2.985e-05 3.487e-05 -4.525 -4.457 0.068 -14.68 + CO2 1.003e-05 1.111e-05 -4.999 -4.954 0.045 33.37 + KHCO3 2.223e-06 2.255e-06 -5.653 -5.647 0.006 40.89 + MnCO3 3.358e-10 3.923e-10 -9.474 -9.406 0.068 (0) + MnHCO3+ 7.146e-11 4.789e-11 -10.146 -10.320 -0.174 (0) + (CO2)2 9.238e-13 1.079e-12 -12.034 -11.967 0.068 66.74 + FeCO3 3.727e-19 4.355e-19 -18.429 -18.361 0.068 (0) + FeHCO3+ 2.620e-19 1.975e-19 -18.582 -18.704 -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) + Ca+2 9.903e-03 2.582e-03 -2.004 -2.588 -0.584 -17.52 + CaSO4 6.953e-04 8.124e-04 -3.158 -3.090 0.068 6.45 + CaHCO3+ 3.218e-05 2.247e-05 -4.492 -4.648 -0.156 8.82 + CaCO3 2.985e-05 3.487e-05 -4.525 -4.457 0.068 -14.68 + CaOH+ 1.837e-07 1.385e-07 -6.736 -6.859 -0.123 (0) + CaHSO4+ 1.697e-11 1.279e-11 -10.770 -10.893 -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) + MnCl+ 1.080e-09 7.235e-10 -8.967 -9.141 -0.174 -10.40 + HCl 2.206e-10 4.278e-10 -9.656 -9.369 0.288 (0) + MnCl2 9.768e-11 1.141e-10 -10.010 -9.943 0.068 120.14 + MnCl3- 1.695e-11 1.136e-11 -10.771 -10.945 -0.174 45.83 + FeCl+2 1.970e-18 3.973e-19 -17.706 -18.401 -0.695 (0) + FeCl2+ 1.888e-18 1.265e-18 -17.724 -17.898 -0.174 (0) + FeCl+ 1.196e-18 9.011e-19 -17.922 -18.045 -0.123 (0) + FeCl3 3.914e-20 4.573e-20 -19.407 -19.340 0.068 (0) +Fe(2) 9.870e-18 + Fe+2 7.598e-18 1.806e-18 -17.119 -17.743 -0.624 -22.48 + FeCl+ 1.196e-18 9.011e-19 -17.922 -18.045 -0.123 (0) + FeSO4 3.860e-19 4.510e-19 -18.413 -18.346 0.068 48.23 + FeCO3 3.727e-19 4.355e-19 -18.429 -18.361 0.068 (0) + FeHCO3+ 2.620e-19 1.975e-19 -18.582 -18.704 -0.123 (0) + FeOH+ 5.549e-20 3.719e-20 -19.256 -19.430 -0.174 (0) + Fe(OH)2 1.356e-23 1.585e-23 -22.868 -22.800 0.068 (0) + Fe(OH)3- 2.299e-25 1.541e-25 -24.638 -24.812 -0.174 (0) + FeHSO4+ 1.187e-26 8.950e-27 -25.925 -26.048 -0.123 (0) + Fe(HS)2 0.000e+00 0.000e+00 -287.914 -287.846 0.068 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -425.213 -425.336 -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) + Fe(OH)3 2.816e-08 3.290e-08 -7.550 -7.483 0.068 (0) + Fe(OH)4- 6.005e-09 4.095e-09 -8.222 -8.388 -0.166 (0) + Fe(OH)2+ 2.951e-09 2.012e-09 -8.530 -8.696 -0.166 (0) + FeOH+2 2.103e-13 4.241e-14 -12.677 -13.372 -0.695 (0) + FeCl+2 1.970e-18 3.973e-19 -17.706 -18.401 -0.695 (0) + FeCl2+ 1.888e-18 1.265e-18 -17.724 -17.898 -0.174 (0) + FeSO4+ 1.519e-18 1.018e-18 -17.818 -17.992 -0.174 (0) + Fe+3 8.501e-19 7.184e-20 -18.071 -19.144 -1.073 (0) + Fe(SO4)2- 5.648e-20 4.257e-20 -19.248 -19.371 -0.123 (0) + FeCl3 3.914e-20 4.573e-20 -19.407 -19.340 0.068 (0) + Fe2(OH)2+4 1.083e-23 1.174e-25 -22.966 -24.930 -1.965 (0) + FeHSO4+2 2.770e-26 8.940e-27 -25.557 -26.049 -0.491 (0) + Fe3(OH)4+5 4.191e-28 3.569e-31 -27.378 -30.447 -3.070 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.419 -44.351 0.068 28.63 + H2 0.000e+00 0.000e+00 -44.420 -44.352 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 + K+ 1.036e-02 6.540e-03 -1.985 -2.184 -0.200 8.81 + KSO4- 2.171e-04 1.990e-04 -3.663 -3.701 -0.038 7.12 + KHCO3 2.223e-06 2.255e-06 -5.653 -5.647 0.006 40.89 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) + Mg+2 5.088e-02 1.528e-02 -1.293 -1.816 -0.523 -19.84 + MgSO4 3.622e-03 4.944e-03 -2.441 -2.306 0.135 -17.61 + MgHCO3+ 2.940e-04 1.871e-04 -3.532 -3.728 -0.196 4.90 + Mg(SO4)2-2 1.729e-04 5.055e-05 -3.762 -4.296 -0.534 27.84 + MgCO3 9.224e-05 1.078e-04 -4.035 -3.968 0.068 -17.06 + MgOH+ 3.639e-06 2.586e-06 -5.439 -5.587 -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 + Mn+2 2.067e-09 4.914e-10 -8.685 -9.309 -0.624 -17.16 + MnCl+ 1.080e-09 7.235e-10 -8.967 -9.141 -0.174 -10.40 + MnCO3 3.358e-10 3.923e-10 -9.474 -9.406 0.068 (0) + MnSO4 1.032e-10 1.206e-10 -9.986 -9.919 0.068 34.89 + MnCl2 9.768e-11 1.141e-10 -10.010 -9.943 0.068 120.14 + MnHCO3+ 7.146e-11 4.789e-11 -10.146 -10.320 -0.174 (0) + MnCl3- 1.695e-11 1.136e-11 -10.771 -10.945 -0.174 45.83 + MnOH+ 1.061e-12 7.110e-13 -11.974 -12.148 -0.174 (0) + Mn(OH)3- 3.919e-19 2.627e-19 -18.407 -18.581 -0.174 (0) + Mn(NO3)2 1.462e-20 1.708e-20 -19.835 -19.767 0.068 48.27 +Mn(3) 1.058e-23 + Mn+3 1.058e-23 8.941e-25 -22.975 -24.049 -1.073 (0) +N(0) 1.677e-11 + N2 8.386e-12 9.798e-12 -11.076 -11.009 0.068 29.29 +N(3) 1.885e-16 + NO2- 1.885e-16 1.122e-16 -15.725 -15.950 -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 + Mn(NO3)2 1.462e-20 1.708e-20 -19.835 -19.767 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 + Na+ 4.719e-01 3.427e-01 -0.326 -0.465 -0.139 -1.76 + NaSO4- 1.342e-02 9.188e-03 -1.872 -2.037 -0.164 4.57 + NaHCO3 1.300e-04 1.775e-04 -3.886 -3.751 0.135 31.89 + NaOH 1.766e-17 2.064e-17 -16.753 -16.685 0.068 (0) +O(0) 4.193e-11 + O2 2.096e-11 2.449e-11 -10.679 -10.611 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) + HS- 0.000e+00 0.000e+00 -139.317 -139.527 -0.210 19.70 + H2S 0.000e+00 0.000e+00 -140.857 -140.789 0.068 29.51 + S-2 0.000e+00 0.000e+00 -143.869 -144.565 -0.695 (0) + (H2S)2 0.000e+00 0.000e+00 -283.178 -283.110 0.068 30.79 + Fe(HS)2 0.000e+00 0.000e+00 -287.914 -287.846 0.068 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -425.213 -425.336 -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) + NaSO4- 1.342e-02 9.188e-03 -1.872 -2.037 -0.164 4.57 + SO4-2 1.096e-02 2.078e-03 -1.960 -2.682 -0.722 33.67 + MgSO4 3.622e-03 4.944e-03 -2.441 -2.306 0.135 -17.61 + CaSO4 6.953e-04 8.124e-04 -3.158 -3.090 0.068 6.45 + KSO4- 2.171e-04 1.990e-04 -3.663 -3.701 -0.038 7.12 + Mg(SO4)2-2 1.729e-04 5.055e-05 -3.762 -4.296 -0.534 27.84 + AmmHSO4- 2.383e-08 1.497e-08 -7.623 -7.825 -0.202 5.97 + HSO4- 5.468e-10 4.121e-10 -9.262 -9.385 -0.123 38.82 + MnSO4 1.032e-10 1.206e-10 -9.986 -9.919 0.068 34.89 + CaHSO4+ 1.697e-11 1.279e-11 -10.770 -10.893 -0.123 (0) + FeSO4+ 1.519e-18 1.018e-18 -17.818 -17.992 -0.174 (0) + FeSO4 3.860e-19 4.510e-19 -18.413 -18.346 0.068 48.23 + Fe(SO4)2- 5.648e-20 4.257e-20 -19.248 -19.371 -0.123 (0) + FeHSO4+2 2.770e-26 8.940e-27 -25.557 -26.049 -0.491 (0) + FeHSO4+ 1.187e-26 8.950e-27 -25.925 -26.048 -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) + H4SiO4 7.097e-05 8.292e-05 -4.149 -4.081 0.068 54.40 + H3SiO4- 2.854e-06 1.816e-06 -5.545 -5.741 -0.196 27.67 + H2SiO4-2 4.332e-11 9.372e-12 -10.363 -11.028 -0.665 (0) ------------------------------Saturation indices------------------------------- @@ -734,14 +745,14 @@ Si 7.382e-05 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 + Aragonite 0.65 -7.59 -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 + Calcite 0.81 -7.59 -8.39 CaCO3 + CH4(g) -140.34 -142.90 -2.56 CH4 Chalcedony -0.26 -4.06 -3.80 SiO2 - Chrysotile 2.65 37.51 34.85 Mg3Si2O5(OH)4 + Chrysotile 2.64 37.49 34.85 Mg3Si2O5(OH)4 CO2(g) -3.76 -4.95 -1.19 CO2 - Dolomite 2.46 -14.38 -16.84 CaMg(CO3)2 + Dolomite 2.44 -14.40 -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 @@ -749,31 +760,31 @@ Si 7.382e-05 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 + H2S(g) -140.05 -148.04 -7.99 H2S Halite -2.46 -0.91 1.55 NaCl - Hausmannite -1.88 64.46 66.33 Mn3O4 + Hausmannite -1.89 64.44 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 + Jarosite-K -6.36 -13.92 -7.56 KFe3(SO4)2(OH)6 Kieserite -3.11 -4.51 -1.40 MgSO4:H2O - Mackinawite -144.11 -148.75 -4.65 FeS + Mackinawite -144.10 -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 + Pyrite -236.43 -255.50 -19.07 FeS2 + Pyrochroite -7.49 7.71 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 + Rhodochrosite -3.25 -14.31 -11.05 MnCO3 + Sepiolite 1.88 18.20 16.32 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -0.46 18.20 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 + Sulfur -104.88 -99.49 5.38 S Sylvite -3.42 -2.63 0.79 KCl - Talc 5.54 29.39 23.84 Mg3Si4O10(OH)2 + Talc 5.53 29.37 23.84 Mg3Si4O10(OH)2 Thenardite -3.41 -3.61 -0.20 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -789,7 +800,7 @@ Using temperature 1. Elements Molality Moles Amm 1.724e-06 1.724e-06 - C 2.236e-03 2.236e-03 + C 2.240e-03 2.240e-03 Ca 1.066e-02 1.066e-02 Cl 5.657e-01 5.657e-01 Fe 3.711e-08 3.711e-08 @@ -803,161 +814,163 @@ Using temperature 1. ----------------------------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 + pH = 8.437 Charge balance + pe = 11.779 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 10°C) = 37750 + Density (g/cm³) = 1.02687 + Volume (L) = 1.00923 + Viscosity (mPa s) = 1.39972 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 + Total CO2 (mol/kg) = 2.240e-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 + Total O = 5.563028e+01 ----------------------------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- 1.289e-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 + OH- 1.283e-06 7.890e-07 -5.892 -6.103 -0.211 -3.63 + H+ 4.818e-09 3.656e-09 -8.317 -8.437 -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 + AmmH+ 1.657e-06 9.427e-07 -5.781 -6.026 -0.245 17.95 + Amm 4.114e-08 4.805e-08 -7.386 -7.318 0.067 23.51 + AmmHSO4- 2.575e-08 1.615e-08 -7.589 -7.792 -0.203 10.09 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) + CH4 0.000e+00 0.000e+00 -140.220 -140.153 0.067 33.98 +C(4) 2.240e-03 + HCO3- 1.585e-03 1.079e-03 -2.800 -2.967 -0.167 24.70 + MgHCO3+ 2.875e-04 1.825e-04 -3.541 -3.739 -0.197 5.20 + NaHCO3 1.502e-04 2.049e-04 -3.823 -3.688 0.135 31.86 + MgCO3 9.387e-05 1.096e-04 -4.027 -3.960 0.067 -17.07 + CO3-2 4.473e-05 9.597e-06 -4.349 -5.018 -0.668 -2.80 + CaHCO3+ 3.683e-05 2.567e-05 -4.434 -4.591 -0.157 9.18 + CaCO3 2.875e-05 3.358e-05 -4.541 -4.474 0.067 -14.66 + CO2 1.055e-05 1.169e-05 -4.977 -4.932 0.045 33.66 + KHCO3 2.399e-06 2.435e-06 -5.620 -5.614 0.006 40.92 + MnCO3 3.203e-10 3.741e-10 -9.494 -9.427 0.067 (0) + MnHCO3+ 7.057e-11 4.719e-11 -10.151 -10.326 -0.175 (0) + (CO2)2 1.251e-12 1.461e-12 -11.903 -11.835 0.067 67.32 + FeCO3 4.624e-19 5.400e-19 -18.335 -18.268 0.067 (0) + FeHCO3+ 3.366e-19 2.531e-19 -18.473 -18.597 -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) + Ca+2 9.912e-03 2.560e-03 -2.004 -2.592 -0.588 -17.23 + CaSO4 6.829e-04 7.976e-04 -3.166 -3.098 0.067 6.79 + CaHCO3+ 3.683e-05 2.567e-05 -4.434 -4.591 -0.157 9.18 + CaCO3 2.875e-05 3.358e-05 -4.541 -4.474 0.067 -14.66 + CaOH+ 1.516e-07 1.140e-07 -6.819 -6.943 -0.124 (0) + CaHSO4+ 2.113e-11 1.589e-11 -10.675 -10.799 -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) + MnCl+ 1.077e-09 7.205e-10 -8.968 -9.142 -0.175 -7.87 + HCl 2.573e-10 4.982e-10 -9.590 -9.303 0.287 (0) + MnCl2 9.704e-11 1.133e-10 -10.013 -9.946 0.067 109.25 + MnCl3- 1.682e-11 1.125e-11 -10.774 -10.949 -0.175 45.84 + FeCl+2 1.870e-18 3.739e-19 -17.728 -18.427 -0.699 (0) + FeCl+ 1.552e-18 1.167e-18 -17.809 -17.933 -0.124 (0) + FeCl2+ 1.485e-18 9.930e-19 -17.828 -18.003 -0.175 (0) + FeCl3 3.064e-20 3.579e-20 -19.514 -19.446 0.067 (0) +Fe(2) 1.291e-17 + Fe+2 9.945e-18 2.346e-18 -17.002 -17.630 -0.627 -21.93 + FeCl+ 1.552e-18 1.167e-18 -17.809 -17.933 -0.124 (0) + FeSO4 5.277e-19 6.163e-19 -18.278 -18.210 0.067 38.92 + FeCO3 4.624e-19 5.400e-19 -18.335 -18.268 0.067 (0) + FeHCO3+ 3.366e-19 2.531e-19 -18.473 -18.597 -0.124 (0) + FeOH+ 9.142e-20 6.113e-20 -19.039 -19.214 -0.175 (0) + Fe(OH)2 3.025e-23 3.533e-23 -22.519 -22.452 0.067 (0) + Fe(OH)3- 4.509e-25 3.015e-25 -24.346 -24.521 -0.175 (0) + FeHSO4+ 1.936e-26 1.456e-26 -25.713 -25.837 -0.124 (0) + Fe(HS)2 0.000e+00 0.000e+00 -282.448 -282.381 0.067 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -417.071 -417.194 -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) + Fe(OH)3 2.809e-08 3.280e-08 -7.551 -7.484 0.067 (0) + Fe(OH)4- 6.250e-09 4.254e-09 -8.204 -8.371 -0.167 (0) + Fe(OH)2+ 2.777e-09 1.890e-09 -8.556 -8.724 -0.167 (0) + FeOH+2 1.937e-13 3.873e-14 -12.713 -13.412 -0.699 (0) + FeCl+2 1.870e-18 3.739e-19 -17.728 -18.427 -0.699 (0) + FeCl2+ 1.485e-18 9.930e-19 -17.828 -18.003 -0.175 (0) + FeSO4+ 1.292e-18 8.639e-19 -17.889 -18.064 -0.175 (0) + Fe+3 6.796e-19 5.667e-20 -18.168 -19.247 -1.079 (0) + Fe(SO4)2- 4.660e-20 3.504e-20 -19.332 -19.455 -0.124 (0) + FeCl3 3.064e-20 3.579e-20 -19.514 -19.446 0.067 (0) + Fe2(OH)2+4 7.413e-24 7.755e-26 -23.130 -25.110 -1.980 (0) + FeHSO4+2 2.763e-26 8.836e-27 -25.559 -26.054 -0.495 (0) + Fe3(OH)4+5 1.634e-28 1.315e-31 -27.787 -30.881 -3.094 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.580 -43.513 0.067 28.63 + H2 0.000e+00 0.000e+00 -43.581 -43.514 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 + K+ 1.037e-02 6.529e-03 -1.984 -2.185 -0.201 9.08 + KSO4- 2.065e-04 1.888e-04 -3.685 -3.724 -0.039 8.43 + KHCO3 2.399e-06 2.435e-06 -5.620 -5.614 0.006 40.92 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) + MgSO4 3.868e-03 5.277e-03 -2.412 -2.278 0.135 -14.49 + MgHCO3+ 2.875e-04 1.825e-04 -3.541 -3.739 -0.197 5.20 + Mg(SO4)2-2 1.585e-04 4.601e-05 -3.800 -4.337 -0.537 29.12 + MgCO3 9.387e-05 1.096e-04 -4.027 -3.960 0.067 -17.07 + MgOH+ 4.971e-06 3.526e-06 -5.304 -5.453 -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 + Mn+2 2.080e-09 4.907e-10 -8.682 -9.309 -0.627 -16.86 + MnCl+ 1.077e-09 7.205e-10 -8.968 -9.142 -0.175 -7.87 + MnCO3 3.203e-10 3.741e-10 -9.494 -9.427 0.067 (0) + MnSO4 1.090e-10 1.273e-10 -9.963 -9.895 0.067 30.96 + MnCl2 9.704e-11 1.133e-10 -10.013 -9.946 0.067 109.25 + MnHCO3+ 7.057e-11 4.719e-11 -10.151 -10.326 -0.175 (0) + MnCl3- 1.682e-11 1.125e-11 -10.774 -10.949 -0.175 45.84 + MnOH+ 1.396e-12 9.337e-13 -11.855 -12.030 -0.175 (0) + Mn(OH)3- 2.245e-19 1.501e-19 -18.649 -18.824 -0.175 (0) + Mn(NO3)2 1.434e-20 1.674e-20 -19.844 -19.776 0.067 46.00 +Mn(3) 1.089e-23 + Mn+3 1.089e-23 9.078e-25 -22.963 -24.042 -1.079 (0) +N(0) 2.337e-11 + N2 1.168e-11 1.365e-11 -10.932 -10.865 0.067 29.29 +N(3) 3.399e-16 + NO2- 3.399e-16 2.017e-16 -15.469 -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 + Mn(NO3)2 1.434e-20 1.674e-20 -19.844 -19.776 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 + Na+ 4.716e-01 3.416e-01 -0.326 -0.467 -0.140 -1.36 + NaSO4- 1.369e-02 9.354e-03 -1.864 -2.029 -0.165 5.75 + NaHCO3 1.502e-04 2.049e-04 -3.823 -3.688 0.135 31.86 + NaOH 2.308e-17 2.695e-17 -16.637 -16.569 0.067 (0) +O(0) 5.842e-11 + O2 2.921e-11 3.412e-11 -10.534 -10.467 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) + HS- 0.000e+00 0.000e+00 -136.640 -136.851 -0.211 20.26 + H2S 0.000e+00 0.000e+00 -138.189 -138.121 0.067 31.64 + S-2 0.000e+00 0.000e+00 -141.102 -141.801 -0.699 (0) + (H2S)2 0.000e+00 0.000e+00 -277.771 -277.704 0.067 30.64 + Fe(HS)2 0.000e+00 0.000e+00 -282.448 -282.381 0.067 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -417.071 -417.194 -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) + NaSO4- 1.369e-02 9.354e-03 -1.864 -2.029 -0.165 5.75 + SO4-2 1.050e-02 1.972e-03 -1.979 -2.705 -0.726 35.41 + MgSO4 3.868e-03 5.277e-03 -2.412 -2.278 0.135 -14.49 + CaSO4 6.829e-04 7.976e-04 -3.166 -3.098 0.067 6.79 + KSO4- 2.065e-04 1.888e-04 -3.685 -3.724 -0.039 8.43 + Mg(SO4)2-2 1.585e-04 4.601e-05 -3.800 -4.337 -0.537 29.12 + AmmHSO4- 2.575e-08 1.615e-08 -7.589 -7.792 -0.203 10.09 + HSO4- 6.865e-10 5.162e-10 -9.163 -9.287 -0.124 39.52 + MnSO4 1.090e-10 1.273e-10 -9.963 -9.895 0.067 30.96 + CaHSO4+ 2.113e-11 1.589e-11 -10.675 -10.799 -0.124 (0) + FeSO4+ 1.292e-18 8.639e-19 -17.889 -18.064 -0.175 (0) + FeSO4 5.277e-19 6.163e-19 -18.278 -18.210 0.067 38.92 + Fe(SO4)2- 4.660e-20 3.504e-20 -19.332 -19.455 -0.124 (0) + FeHSO4+2 2.763e-26 8.836e-27 -25.559 -26.054 -0.495 (0) + FeHSO4+ 1.936e-26 1.456e-26 -25.713 -25.837 -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) + H4SiO4 7.087e-05 8.277e-05 -4.150 -4.082 0.067 53.67 + H3SiO4- 2.954e-06 1.875e-06 -5.530 -5.727 -0.197 28.04 + H2SiO4-2 5.586e-11 1.198e-11 -10.253 -10.921 -0.668 (0) ------------------------------Saturation indices------------------------------- @@ -965,46 +978,46 @@ Si 7.382e-05 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 + Aragonite 0.65 -7.61 -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 + Calcite 0.79 -7.61 -8.40 CaCO3 + CH4(g) -137.52 -140.15 -2.63 CH4 Chalcedony -0.33 -4.07 -3.73 SiO2 - Chrysotile 2.84 37.00 34.16 Mg3Si2O5(OH)4 + Chrysotile 2.83 36.98 34.16 Mg3Si2O5(OH)4 CO2(g) -3.66 -4.93 -1.27 CO2 - Dolomite 2.45 -14.43 -16.88 CaMg(CO3)2 + Dolomite 2.43 -14.45 -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 + Goethite 6.49 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 + Hausmannite -1.85 63.09 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 + Jarosite-K -6.77 -14.76 -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 + Manganite 2.42 27.76 25.34 MnOOH + Melanterite -17.98 -20.39 -2.41 FeSO4:7H2O Mirabilite -1.76 -3.72 -1.97 Na2SO4:10H2O - N2(g) -7.80 -10.87 -3.07 N2 + N2(g) -7.80 -10.86 -3.07 N2 O2(g) -7.70 -10.47 -2.77 O2 - Pyrite -231.99 -250.90 -18.92 FeS2 + Pyrite -231.98 -250.90 -18.92 FeS2 Pyrochroite -7.65 7.55 15.20 Mn(OH)2 - Pyrolusite 4.07 47.97 43.91 MnO2:H2O + Pyrolusite 4.06 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 + Rhodochrosite -3.25 -14.33 -11.07 MnCO3 + Sepiolite 1.69 17.86 16.18 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -0.80 17.86 18.66 Mg2Si3O7.5OH:3H2O + Siderite -11.85 -22.65 -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 + Talc 5.66 28.86 23.20 Mg3Si4O10(OH)2 Thenardite -3.41 -3.64 -0.23 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -1020,7 +1033,7 @@ Using temperature 1. Elements Molality Moles Amm 1.724e-06 1.724e-06 - C 2.236e-03 2.236e-03 + C 2.240e-03 2.240e-03 Ca 1.066e-02 1.066e-02 Cl 5.657e-01 5.657e-01 Fe 3.711e-08 3.711e-08 @@ -1034,179 +1047,181 @@ Using temperature 1. ----------------------------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 + pH = 8.361 Charge balance + pe = 11.438 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 15°C) = 42661 + Density (g/cm³) = 1.02590 + Volume (L) = 1.01019 + Viscosity (mPa s) = 1.22215 Activity of water = 0.981 - Ionic strength (mol/kgw) = 6.730e-01 + Ionic strength (mol/kgw) = 6.729e-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 + Total CO2 (mol/kg) = 2.240e-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 + Total O = 5.563028e+01 ----------------------------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- 1.670e-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 + OH- 1.665e-06 1.021e-06 -5.779 -5.991 -0.212 -3.21 + H+ 5.751e-09 4.357e-09 -8.240 -8.361 -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 + AmmH+ 1.645e-06 9.331e-07 -5.784 -6.030 -0.246 18.17 + Amm 5.028e-08 5.871e-08 -7.299 -7.231 0.067 23.89 + AmmHSO4- 2.778e-08 1.740e-08 -7.556 -7.760 -0.203 13.45 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) + CH4 0.000e+00 0.000e+00 -137.574 -137.506 0.067 34.53 +C(4) 2.240e-03 + HCO3- 1.565e-03 1.063e-03 -2.805 -2.974 -0.168 25.22 + MgHCO3+ 2.821e-04 1.786e-04 -3.550 -3.748 -0.199 5.45 + NaHCO3 1.723e-04 2.349e-04 -3.764 -3.629 0.135 31.82 + MgCO3 9.471e-05 1.106e-04 -4.024 -3.956 0.067 -17.08 + CO3-2 4.279e-05 9.097e-06 -4.369 -5.041 -0.672 -1.84 + CaHCO3+ 4.093e-05 2.846e-05 -4.388 -4.546 -0.158 9.49 + CaCO3 2.826e-05 3.300e-05 -4.549 -4.481 0.067 -14.63 + CO2 1.118e-05 1.239e-05 -4.951 -4.907 0.044 33.93 + KHCO3 2.577e-06 2.615e-06 -5.589 -5.583 0.006 40.95 + MnCO3 3.032e-10 3.540e-10 -9.518 -9.451 0.067 (0) + MnHCO3+ 6.958e-11 4.642e-11 -10.158 -10.333 -0.176 (0) + (CO2)2 1.700e-12 1.985e-12 -11.770 -11.702 0.067 67.86 + FeCO3 5.594e-19 6.531e-19 -18.252 -18.185 0.067 (0) + FeHCO3+ 4.240e-19 3.181e-19 -18.373 -18.497 -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) + Ca+2 9.920e-03 2.537e-03 -2.003 -2.596 -0.592 -17.01 + CaSO4 6.717e-04 7.843e-04 -3.173 -3.106 0.067 7.06 + CaHCO3+ 4.093e-05 2.846e-05 -4.388 -4.546 -0.158 9.49 + CaCO3 2.826e-05 3.300e-05 -4.549 -4.481 0.067 -14.63 + CaOH+ 1.263e-07 9.476e-08 -6.899 -7.023 -0.125 (0) + CaHSO4+ 2.626e-11 1.970e-11 -10.581 -10.706 -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) + MnCl+ 1.075e-09 7.173e-10 -8.969 -9.144 -0.176 -5.82 + HCl 2.968e-10 5.739e-10 -9.528 -9.241 0.286 (0) + MnCl2 9.636e-11 1.125e-10 -10.016 -9.949 0.067 100.17 + MnCl3- 1.669e-11 1.113e-11 -10.777 -10.953 -0.176 45.84 + FeCl+ 1.979e-18 1.485e-18 -17.704 -17.828 -0.125 (0) + FeCl+2 1.756e-18 3.477e-19 -17.756 -18.459 -0.703 (0) + FeCl2+ 1.161e-18 7.748e-19 -17.935 -18.111 -0.176 (0) + FeCl3 2.384e-20 2.784e-20 -19.623 -19.555 0.067 (0) +Fe(2) 1.661e-17 + Fe+2 1.280e-17 2.993e-18 -16.893 -17.524 -0.631 -21.46 + FeCl+ 1.979e-18 1.485e-18 -17.704 -17.828 -0.125 (0) + FeSO4 7.089e-19 8.277e-19 -18.149 -18.082 0.067 31.17 + FeCO3 5.594e-19 6.531e-19 -18.252 -18.185 0.067 (0) + FeHCO3+ 4.240e-19 3.181e-19 -18.373 -18.497 -0.125 (0) + FeOH+ 1.474e-19 9.833e-20 -18.832 -19.007 -0.176 (0) + Fe(OH)2 6.559e-23 7.659e-23 -22.183 -22.116 0.067 (0) + Fe(OH)3- 8.673e-25 5.786e-25 -24.062 -24.238 -0.176 (0) + FeHSO4+ 3.098e-26 2.324e-26 -25.509 -25.634 -0.125 (0) + Fe(HS)2 0.000e+00 0.000e+00 -277.173 -277.106 0.067 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -409.210 -409.335 -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) + Fe(OH)3 2.799e-08 3.268e-08 -7.553 -7.486 0.067 (0) + Fe(OH)4- 6.518e-09 4.426e-09 -8.186 -8.354 -0.168 (0) + Fe(OH)2+ 2.606e-09 1.769e-09 -8.584 -8.752 -0.168 (0) + FeOH+2 1.775e-13 3.515e-14 -12.751 -13.454 -0.703 (0) + FeCl+2 1.756e-18 3.477e-19 -17.756 -18.459 -0.703 (0) + FeCl2+ 1.161e-18 7.748e-19 -17.935 -18.111 -0.176 (0) + FeSO4+ 1.092e-18 7.288e-19 -17.962 -18.137 -0.176 (0) + Fe+3 5.410e-19 4.448e-20 -18.267 -19.352 -1.085 (0) + Fe(SO4)2- 3.835e-20 2.877e-20 -19.416 -19.541 -0.125 (0) + FeCl3 2.384e-20 2.784e-20 -19.623 -19.555 0.067 (0) + Fe2(OH)2+4 5.064e-24 5.100e-26 -23.296 -25.292 -1.997 (0) + FeHSO4+2 2.739e-26 8.675e-27 -25.562 -26.062 -0.499 (0) + Fe3(OH)4+5 6.460e-29 4.898e-32 -28.190 -31.310 -3.120 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.770 -42.703 0.067 28.62 + H2 0.000e+00 0.000e+00 -42.771 -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 + K+ 1.038e-02 6.514e-03 -1.984 -2.186 -0.202 9.30 + KSO4- 1.983e-04 1.807e-04 -3.703 -3.743 -0.040 9.54 + KHCO3 2.577e-06 2.615e-06 -5.589 -5.583 0.006 40.95 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) + Mg+2 5.040e-02 1.485e-02 -1.298 -1.828 -0.531 -20.14 + MgSO4 4.139e-03 5.643e-03 -2.383 -2.248 0.135 -11.92 + MgHCO3+ 2.821e-04 1.786e-04 -3.550 -3.748 -0.199 5.45 + Mg(SO4)2-2 1.469e-04 4.232e-05 -3.833 -4.373 -0.541 30.38 + MgCO3 9.471e-05 1.106e-04 -4.024 -3.956 0.067 -17.08 + MgOH+ 6.736e-06 4.769e-06 -5.172 -5.322 -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 + Mn+2 2.095e-09 4.900e-10 -8.679 -9.310 -0.631 -16.64 + MnCl+ 1.075e-09 7.173e-10 -8.969 -9.144 -0.176 -5.82 + MnCO3 3.032e-10 3.540e-10 -9.518 -9.451 0.067 (0) + MnSO4 1.151e-10 1.344e-10 -9.939 -9.872 0.067 27.69 + MnCl2 9.636e-11 1.125e-10 -10.016 -9.949 0.067 100.17 + MnHCO3+ 6.958e-11 4.642e-11 -10.158 -10.333 -0.176 (0) + MnCl3- 1.669e-11 1.113e-11 -10.777 -10.953 -0.176 45.84 + MnOH+ 1.828e-12 1.220e-12 -11.738 -11.914 -0.176 (0) + Mn(OH)3- 1.327e-19 8.855e-20 -18.877 -19.053 -0.176 (0) + Mn(NO3)2 1.406e-20 1.641e-20 -19.852 -19.785 0.067 44.09 +Mn(3) 1.115e-23 + Mn+3 1.115e-23 9.166e-25 -22.953 -24.038 -1.085 (0) +N(0) 3.212e-11 + N2 1.606e-11 1.875e-11 -10.794 -10.727 0.067 29.29 +N(3) 6.011e-16 + NO2- 6.011e-16 3.555e-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 + Mn(NO3)2 1.406e-20 1.641e-20 -19.852 -19.785 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 + Na+ 4.714e-01 3.404e-01 -0.327 -0.468 -0.141 -1.03 + NaSO4- 1.386e-02 9.451e-03 -1.858 -2.025 -0.166 6.73 + NaHCO3 1.723e-04 2.349e-04 -3.764 -3.629 0.135 31.82 + NaOH 2.977e-17 3.476e-17 -16.526 -16.459 0.067 (0) +O(0) 8.025e-11 + O2 4.012e-11 4.685e-11 -10.397 -10.329 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) + HS- 0.000e+00 0.000e+00 -134.054 -134.266 -0.212 20.70 + H2S 0.000e+00 0.000e+00 -135.609 -135.542 0.067 33.43 + S-2 0.000e+00 0.000e+00 -138.428 -139.131 -0.703 (0) + (H2S)2 0.000e+00 0.000e+00 -272.547 -272.480 0.067 30.48 + Fe(HS)2 0.000e+00 0.000e+00 -277.173 -277.106 0.067 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -409.210 -409.335 -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) + NaSO4- 1.386e-02 9.451e-03 -1.858 -2.025 -0.166 6.73 + SO4-2 1.009e-02 1.879e-03 -1.996 -2.726 -0.730 36.73 + MgSO4 4.139e-03 5.643e-03 -2.383 -2.248 0.135 -11.92 + CaSO4 6.717e-04 7.843e-04 -3.173 -3.106 0.067 7.06 + KSO4- 1.983e-04 1.807e-04 -3.703 -3.743 -0.040 9.54 + Mg(SO4)2-2 1.469e-04 4.232e-05 -3.833 -4.373 -0.541 30.38 + AmmHSO4- 2.778e-08 1.740e-08 -7.556 -7.760 -0.203 13.45 + HSO4- 8.609e-10 6.458e-10 -9.065 -9.190 -0.125 40.10 + MnSO4 1.151e-10 1.344e-10 -9.939 -9.872 0.067 27.69 + CaHSO4+ 2.626e-11 1.970e-11 -10.581 -10.706 -0.125 (0) + FeSO4+ 1.092e-18 7.288e-19 -17.962 -18.137 -0.176 (0) + FeSO4 7.089e-19 8.277e-19 -18.149 -18.082 0.067 31.17 + Fe(SO4)2- 3.835e-20 2.877e-20 -19.416 -19.541 -0.125 (0) + FeHSO4+ 3.098e-26 2.324e-26 -25.509 -25.634 -0.125 (0) + FeHSO4+2 2.739e-26 8.675e-27 -25.562 -26.062 -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) + H4SiO4 7.078e-05 8.264e-05 -4.150 -4.083 0.067 53.05 + H3SiO4- 3.047e-06 1.929e-06 -5.516 -5.715 -0.199 28.32 + H2SiO4-2 7.095e-11 1.508e-11 -10.149 -10.821 -0.672 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(288 K, 1 atm) - Amm(g) -9.25 -7.24 2.01 Amm + Amm(g) -9.24 -7.23 2.01 Amm Anhydrite -1.15 -5.32 -4.17 CaSO4 - Aragonite 0.65 -7.63 -8.28 CaCO3 + Aragonite 0.64 -7.64 -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 + Calcite 0.78 -7.64 -8.42 CaCO3 + CH4(g) -134.81 -137.51 -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 + Chrysotile 3.02 36.51 33.48 Mg3Si2O5(OH)4 + CO2(g) -3.57 -4.91 -1.34 CO2 + Dolomite 2.43 -14.51 -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 + FeS(ppt) -139.51 -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 @@ -1219,23 +1234,23 @@ Si 7.382e-05 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 + Manganite 1.85 27.19 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 + Pyrochroite -7.81 7.39 15.20 Mn(OH)2 + Pyrolusite 3.95 46.98 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 + Rhodochrosite -3.26 -14.35 -11.09 MnCO3 + Sepiolite 1.51 17.54 16.03 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -1.12 17.54 18.66 Mg2Si3O7.5OH:3H2O + Siderite -11.74 -22.57 -10.83 FeCO3 SiO2(a) -1.27 -4.07 -2.80 SiO2 - Sulfur -101.07 -95.95 5.12 S + Sulfur -101.07 -95.94 5.12 S Sylvite -3.48 -2.63 0.85 KCl - Talc 5.81 28.39 22.58 Mg3Si4O10(OH)2 + Talc 5.81 28.38 22.58 Mg3Si4O10(OH)2 Thenardite -3.41 -3.66 -0.25 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -1251,7 +1266,7 @@ Using temperature 1. Elements Molality Moles Amm 1.724e-06 1.724e-06 - C 2.236e-03 2.236e-03 + C 2.240e-03 2.240e-03 Ca 1.066e-02 1.066e-02 Cl 5.657e-01 5.657e-01 Fe 3.711e-08 3.711e-08 @@ -1266,178 +1281,180 @@ Using temperature 1. ----------------------------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 + pe = 11.108 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 20°C) = 47702 + Density (g/cm³) = 1.02469 + Volume (L) = 1.01138 + Viscosity (mPa s) = 1.07843 Activity of water = 0.981 - Ionic strength (mol/kgw) = 6.717e-01 + Ionic strength (mol/kgw) = 6.716e-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 + Total CO2 (mol/kg) = 2.240e-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 + Total O = 5.563028e+01 ----------------------------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- 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 + OH- 2.134e-06 1.305e-06 -5.671 -5.884 -0.214 -2.89 + H+ 6.801e-09 5.144e-09 -8.167 -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 + AmmH+ 1.633e-06 9.223e-07 -5.787 -6.035 -0.248 18.34 + Amm 6.111e-08 7.133e-08 -7.214 -7.147 0.067 24.19 + AmmHSO4- 2.989e-08 1.868e-08 -7.524 -7.729 -0.204 16.26 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) + CH4 0.000e+00 0.000e+00 -135.023 -134.956 0.067 35.01 +C(4) 2.240e-03 + HCO3- 1.543e-03 1.045e-03 -2.812 -2.981 -0.169 25.65 + MgHCO3+ 2.778e-04 1.754e-04 -3.556 -3.756 -0.200 5.65 + NaHCO3 1.962e-04 2.674e-04 -3.707 -3.573 0.134 31.77 + MgCO3 9.474e-05 1.106e-04 -4.023 -3.956 0.067 -17.08 + CaHCO3+ 4.435e-05 3.077e-05 -4.353 -4.512 -0.159 9.74 + CO3-2 4.065e-05 8.559e-06 -4.391 -5.068 -0.677 -1.09 + CaCO3 2.825e-05 3.297e-05 -4.549 -4.482 0.067 -14.62 + CO2 1.193e-05 1.321e-05 -4.923 -4.879 0.044 34.19 + KHCO3 2.753e-06 2.794e-06 -5.560 -5.554 0.006 40.99 + MnCO3 2.850e-10 3.326e-10 -9.545 -9.478 0.067 (0) + MnHCO3+ 6.850e-11 4.558e-11 -10.164 -10.341 -0.177 (0) + (CO2)2 2.316e-12 2.703e-12 -11.635 -11.568 0.067 68.37 + FeCO3 6.613e-19 7.719e-19 -18.180 -18.112 0.067 (0) + FeHCO3+ 5.252e-19 3.930e-19 -18.280 -18.406 -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) + Ca+2 9.927e-03 2.512e-03 -2.003 -2.600 -0.597 -16.83 + CaSO4 6.615e-04 7.721e-04 -3.179 -3.112 0.067 7.30 + CaHCO3+ 4.435e-05 3.077e-05 -4.353 -4.512 -0.159 9.74 + CaCO3 2.825e-05 3.297e-05 -4.549 -4.482 0.067 -14.62 + CaOH+ 1.062e-07 7.946e-08 -6.974 -7.100 -0.126 (0) + CaHSO4+ 3.257e-11 2.437e-11 -10.487 -10.613 -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) + MnCl+ 1.073e-09 7.139e-10 -8.969 -9.146 -0.177 -4.15 + HCl 3.390e-10 6.548e-10 -9.470 -9.184 0.286 (0) + MnCl2 9.563e-11 1.116e-10 -10.019 -9.952 0.067 92.48 + MnCl3- 1.655e-11 1.101e-11 -10.781 -10.958 -0.177 45.82 + FeCl+ 2.484e-18 1.859e-18 -17.605 -17.731 -0.126 (0) + FeCl+2 1.635e-18 3.205e-19 -17.787 -18.494 -0.708 (0) + FeCl2+ 9.055e-19 6.025e-19 -18.043 -18.220 -0.177 (0) + FeCl3 1.849e-20 2.158e-20 -19.733 -19.666 0.067 (0) +Fe(2) 2.106e-17 + Fe+2 1.622e-17 3.759e-18 -16.790 -17.425 -0.635 -21.06 + FeCl+ 2.484e-18 1.859e-18 -17.605 -17.731 -0.126 (0) + FeSO4 9.373e-19 1.094e-18 -18.028 -17.961 0.067 24.60 + FeCO3 6.613e-19 7.719e-19 -18.180 -18.112 0.067 (0) + FeHCO3+ 5.252e-19 3.930e-19 -18.280 -18.406 -0.126 (0) + FeOH+ 2.329e-19 1.550e-19 -18.633 -18.810 -0.177 (0) + Fe(OH)2 1.384e-22 1.616e-22 -21.859 -21.792 0.067 (0) + Fe(OH)3- 1.636e-24 1.089e-24 -23.786 -23.963 -0.177 (0) + FeHSO4+ 4.875e-26 3.648e-26 -25.312 -25.438 -0.126 (0) + Fe(HS)2 0.000e+00 0.000e+00 -272.079 -272.012 0.067 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -401.618 -401.744 -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) + Fe(OH)3 2.787e-08 3.253e-08 -7.555 -7.488 0.067 (0) + Fe(OH)4- 6.806e-09 4.610e-09 -8.167 -8.336 -0.169 (0) + Fe(OH)2+ 2.440e-09 1.653e-09 -8.613 -8.782 -0.169 (0) + FeOH+2 1.620e-13 3.176e-14 -12.790 -13.498 -0.708 (0) + FeCl+2 1.635e-18 3.205e-19 -17.787 -18.494 -0.708 (0) + FeSO4+ 9.204e-19 6.125e-19 -18.036 -18.213 -0.177 (0) + FeCl2+ 9.055e-19 6.025e-19 -18.043 -18.220 -0.177 (0) + Fe+3 4.299e-19 3.481e-20 -18.367 -19.458 -1.092 (0) + Fe(SO4)2- 3.152e-20 2.359e-20 -19.501 -19.627 -0.126 (0) + FeCl3 1.849e-20 2.158e-20 -19.733 -19.666 0.067 (0) + Fe2(OH)2+4 3.461e-24 3.349e-26 -23.461 -25.475 -2.014 (0) + FeHSO4+2 2.705e-26 8.485e-27 -25.568 -26.071 -0.504 (0) + Fe3(OH)4+5 2.596e-29 1.850e-32 -28.586 -31.733 -3.147 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.988 -41.920 0.067 28.61 + H2 0.000e+00 0.000e+00 -41.988 -41.921 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 + K+ 1.038e-02 6.497e-03 -1.984 -2.187 -0.204 9.50 + KSO4- 1.920e-04 1.745e-04 -3.717 -3.758 -0.042 10.50 + KHCO3 2.753e-06 2.794e-06 -5.560 -5.554 0.006 40.99 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) + Mg+2 5.011e-02 1.462e-02 -1.300 -1.835 -0.535 -20.28 + MgSO4 4.436e-03 6.044e-03 -2.353 -2.219 0.134 -9.75 + MgHCO3+ 2.778e-04 1.754e-04 -3.556 -3.756 -0.200 5.65 + Mg(SO4)2-2 1.375e-04 3.928e-05 -3.862 -4.406 -0.544 31.65 + MgCO3 9.474e-05 1.106e-04 -4.023 -3.956 0.067 -17.08 + MgOH+ 9.051e-06 6.394e-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 + Mn+2 2.110e-09 4.892e-10 -8.676 -9.311 -0.635 -16.48 + MnCl+ 1.073e-09 7.139e-10 -8.969 -9.146 -0.177 -4.15 + MnCO3 2.850e-10 3.326e-10 -9.545 -9.478 0.067 (0) + MnSO4 1.215e-10 1.418e-10 -9.916 -9.848 0.067 24.92 + MnCl2 9.563e-11 1.116e-10 -10.019 -9.952 0.067 92.48 + MnHCO3+ 6.850e-11 4.558e-11 -10.164 -10.341 -0.177 (0) + MnCl3- 1.655e-11 1.101e-11 -10.781 -10.958 -0.177 45.82 + MnOH+ 2.380e-12 1.584e-12 -11.623 -11.800 -0.177 (0) + Mn(OH)3- 8.073e-20 5.372e-20 -19.093 -19.270 -0.177 (0) + Mn(NO3)2 1.378e-20 1.608e-20 -19.861 -19.794 0.067 42.45 +Mn(3) 1.138e-23 + Mn+3 1.138e-23 9.215e-25 -22.944 -24.036 -1.092 (0) +N(0) 4.354e-11 + N2 2.177e-11 2.541e-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 + NO2- 1.044e-15 6.152e-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 + Mn(NO3)2 1.378e-20 1.608e-20 -19.861 -19.794 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 + NaSO4- 1.395e-02 9.488e-03 -1.856 -2.023 -0.167 7.54 + NaHCO3 1.962e-04 2.674e-04 -3.707 -3.573 0.134 31.77 + NaOH 3.793e-17 4.428e-17 -16.421 -16.354 0.067 (0) +O(0) 1.088e-10 + O2 5.442e-11 6.353e-11 -10.264 -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) + H2S 0.000e+00 0.000e+00 -133.115 -133.047 0.067 34.96 + S-2 0.000e+00 0.000e+00 -135.842 -136.549 -0.708 (0) + (H2S)2 0.000e+00 0.000e+00 -267.497 -267.430 0.067 30.29 + Fe(HS)2 0.000e+00 0.000e+00 -272.079 -272.012 0.067 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -401.618 -401.744 -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) + NaSO4- 1.395e-02 9.488e-03 -1.856 -2.023 -0.167 7.54 + SO4-2 9.746e-03 1.796e-03 -2.011 -2.746 -0.735 37.71 + MgSO4 4.436e-03 6.044e-03 -2.353 -2.219 0.134 -9.75 + CaSO4 6.615e-04 7.721e-04 -3.179 -3.112 0.067 7.30 + KSO4- 1.920e-04 1.745e-04 -3.717 -3.758 -0.042 10.50 + Mg(SO4)2-2 1.375e-04 3.928e-05 -3.862 -4.406 -0.544 31.65 + AmmHSO4- 2.989e-08 1.868e-08 -7.524 -7.729 -0.204 16.26 + HSO4- 1.079e-09 8.072e-10 -8.967 -9.093 -0.126 40.57 + MnSO4 1.215e-10 1.418e-10 -9.916 -9.848 0.067 24.92 + CaHSO4+ 3.257e-11 2.437e-11 -10.487 -10.613 -0.126 (0) + FeSO4 9.373e-19 1.094e-18 -18.028 -17.961 0.067 24.60 + FeSO4+ 9.204e-19 6.125e-19 -18.036 -18.213 -0.177 (0) + Fe(SO4)2- 3.152e-20 2.359e-20 -19.501 -19.627 -0.126 (0) + FeHSO4+ 4.875e-26 3.648e-26 -25.312 -25.438 -0.126 (0) + FeHSO4+2 2.705e-26 8.485e-27 -25.568 -26.071 -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) + H4SiO4 7.069e-05 8.252e-05 -4.151 -4.083 0.067 52.53 + H3SiO4- 3.131e-06 1.976e-06 -5.504 -5.704 -0.200 28.54 + H2SiO4-2 8.875e-11 1.869e-11 -10.052 -10.728 -0.677 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(293 K, 1 atm) - Amm(g) -9.06 -7.15 1.90 Amm + Amm(g) -9.05 -7.15 1.90 Amm Anhydrite -1.12 -5.35 -4.22 CaSO4 - Aragonite 0.65 -7.66 -8.31 CaCO3 + Aragonite 0.64 -7.67 -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 + Calcite 0.78 -7.67 -8.45 CaCO3 + CH4(g) -132.20 -134.96 -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 + Chrysotile 3.22 36.05 32.83 Mg3Si2O5(OH)4 + CO2(g) -3.47 -4.88 -1.41 CO2 + Dolomite 2.43 -14.57 -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 + FeS(ppt) -136.99 -140.90 -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 @@ -1447,24 +1464,24 @@ Si 7.382e-05 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 + Jarosite-K -7.55 -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 + Mackinawite -136.26 -140.90 -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 + N2(g) -7.45 -10.59 -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 + Rhodochrosite -3.27 -14.38 -11.11 MnCO3 + Sepiolite 1.34 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 + Siderite -11.63 -22.49 -10.86 FeCO3 SiO2(a) -1.31 -4.07 -2.75 SiO2 - Sulfur -99.26 -94.26 5.00 S + Sulfur -99.26 -94.25 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 @@ -1482,7 +1499,7 @@ Using temperature 1. Elements Molality Moles Amm 1.724e-06 1.724e-06 - C 2.236e-03 2.236e-03 + C 2.240e-03 2.240e-03 Ca 1.066e-02 1.066e-02 Cl 5.657e-01 5.657e-01 Fe 3.711e-08 3.711e-08 @@ -1498,84 +1515,85 @@ Using temperature 1. 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 + Specific Conductance (µS/cm, 25°C) = 52856 + Density (g/cm³) = 1.02328 + Volume (L) = 1.01278 + Viscosity (mPa s) = 0.96027 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 + Total CO2 (mol/kg) = 2.240e-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 + Total O = 5.563028e+01 ----------------------------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- 2.703e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 + OH- 2.703e-06 1.647e-06 -5.568 -5.783 -0.215 -2.64 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 + AmmH+ 1.618e-06 9.103e-07 -5.791 -6.041 -0.250 18.48 + Amm 7.378e-08 8.610e-08 -7.132 -7.065 0.067 24.42 + AmmHSO4- 3.206e-08 2.000e-08 -7.494 -7.699 -0.205 18.66 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) + CH4 0.000e+00 0.000e+00 -132.562 -132.495 0.067 35.46 +C(4) 2.240e-03 + HCO3- 1.520e-03 1.027e-03 -2.818 -2.988 -0.170 25.99 + MgHCO3+ 2.745e-04 1.727e-04 -3.562 -3.763 -0.201 5.82 + NaHCO3 2.221e-04 3.024e-04 -3.653 -3.519 0.134 31.73 + MgCO3 9.394e-05 1.096e-04 -4.027 -3.960 0.067 -17.09 + CaHCO3+ 4.704e-05 3.256e-05 -4.328 -4.487 -0.160 9.96 + CO3-2 3.835e-05 7.992e-06 -4.416 -5.097 -0.681 -0.52 + CaCO3 2.859e-05 3.337e-05 -4.544 -4.477 0.067 -14.60 + CO2 1.281e-05 1.419e-05 -4.892 -4.848 0.044 34.43 + KHCO3 2.929e-06 2.972e-06 -5.533 -5.527 0.006 41.03 + MnCO3 2.657e-10 3.100e-10 -9.576 -9.509 0.067 (0) + MnHCO3+ 6.735e-11 4.469e-11 -10.172 -10.350 -0.178 (0) + (CO2)2 3.166e-12 3.694e-12 -11.500 -11.432 0.067 68.87 + FeCO3 7.660e-19 8.939e-19 -18.116 -18.049 0.067 (0) + FeHCO3+ 6.414e-19 4.788e-19 -18.193 -18.320 -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) + Ca+2 9.933e-03 2.485e-03 -2.003 -2.605 -0.602 -16.70 + CaSO4 6.518e-04 7.606e-04 -3.186 -3.119 0.067 7.50 + CaHCO3+ 4.704e-05 3.256e-05 -4.328 -4.487 -0.160 9.96 + CaCO3 2.859e-05 3.337e-05 -4.544 -4.477 0.067 -14.60 + CaOH+ 8.992e-08 6.712e-08 -7.046 -7.173 -0.127 (0) + CaHSO4+ 4.036e-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 + MnCl+ 1.070e-09 7.103e-10 -8.970 -9.149 -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 + MnCl2 9.486e-11 1.107e-10 -10.023 -9.956 0.067 85.89 + MnCl3- 1.640e-11 1.088e-11 -10.785 -10.963 -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) 2.638e-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) + FeCO3 7.660e-19 8.939e-19 -18.116 -18.049 0.067 (0) + FeHCO3+ 6.414e-19 4.788e-19 -18.193 -18.320 -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) + FeHSO4+ 7.572e-26 5.652e-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) + FeOH+2 1.476e-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) @@ -1588,64 +1606,65 @@ Fe(3) 3.711e-08 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 + K+ 1.039e-02 6.478e-03 -1.983 -2.189 -0.205 9.66 + KSO4- 1.873e-04 1.697e-04 -3.728 -3.770 -0.043 11.35 + KHCO3 2.929e-06 2.972e-06 -5.533 -5.527 0.006 41.03 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) + Mg+2 4.980e-02 1.437e-02 -1.303 -1.842 -0.540 -20.42 + MgSO4 4.757e-03 6.477e-03 -2.323 -2.189 0.134 -7.92 + MgHCO3+ 2.745e-04 1.727e-04 -3.562 -3.763 -0.201 5.82 + Mg(SO4)2-2 1.297e-04 3.672e-05 -3.887 -4.435 -0.548 32.91 + MgCO3 9.394e-05 1.096e-04 -4.027 -3.960 0.067 -17.09 + MgOH+ 1.205e-05 8.493e-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) + Mn+2 2.127e-09 4.883e-10 -8.672 -9.311 -0.639 -16.37 + MnCl+ 1.070e-09 7.103e-10 -8.970 -9.149 -0.178 -2.79 + MnCO3 2.657e-10 3.100e-10 -9.576 -9.509 0.067 (0) + MnSO4 1.281e-10 1.495e-10 -9.893 -9.825 0.067 22.54 + MnCl2 9.486e-11 1.107e-10 -10.023 -9.956 0.067 85.89 + MnHCO3+ 6.735e-11 4.469e-11 -10.172 -10.350 -0.178 (0) + MnCl3- 1.640e-11 1.088e-11 -10.785 -10.963 -0.178 45.78 + MnOH+ 3.078e-12 2.043e-12 -11.512 -11.690 -0.178 (0) + Mn(OH)3- 5.027e-20 3.336e-20 -19.299 -19.477 -0.178 (0) + Mn(NO3)2 1.350e-20 1.576e-20 -19.870 -19.802 0.067 41.04 +Mn(3) 1.159e-23 + Mn+3 1.159e-23 9.236e-25 -22.936 -24.035 -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 + Mn(NO3)2 1.350e-20 1.576e-20 -19.870 -19.802 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) + Na+ 4.712e-01 3.381e-01 -0.327 -0.471 -0.144 -0.51 + NaSO4- 1.396e-02 9.474e-03 -1.855 -2.023 -0.168 8.22 + NaHCO3 2.221e-04 3.024e-04 -3.653 -3.519 0.134 31.73 + NaOH 4.773e-17 5.570e-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 + O2 7.295e-11 8.513e-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 + (H2S)2 0.000e+00 0.000e+00 -262.611 -262.544 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 + NaSO4- 1.396e-02 9.474e-03 -1.855 -2.023 -0.168 8.22 + SO4-2 9.440e-03 1.721e-03 -2.025 -2.764 -0.739 38.41 + MgSO4 4.757e-03 6.477e-03 -2.323 -2.189 0.134 -7.92 + CaSO4 6.518e-04 7.606e-04 -3.186 -3.119 0.067 7.50 + KSO4- 1.873e-04 1.697e-04 -3.728 -3.770 -0.043 11.35 + Mg(SO4)2-2 1.297e-04 3.672e-05 -3.887 -4.435 -0.548 32.91 + AmmHSO4- 3.206e-08 2.000e-08 -7.494 -7.699 -0.205 18.66 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) + MnSO4 1.281e-10 1.495e-10 -9.893 -9.825 0.067 22.54 + CaHSO4+ 4.036e-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+ 7.572e-26 5.652e-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 @@ -1656,16 +1675,16 @@ Si 7.382e-05 Phase SI** log IAP log K(298 K, 1 atm) - Amm(g) -8.87 -7.07 1.80 Amm + Amm(g) -8.86 -7.07 1.80 Amm Anhydrite -1.09 -5.37 -4.28 CaSO4 - Aragonite 0.65 -7.69 -8.34 CaCO3 + Aragonite 0.63 -7.70 -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 + Calcite 0.78 -7.70 -8.48 CaCO3 + CH4(g) -129.69 -132.49 -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 + Chrysotile 3.42 35.62 32.20 Mg3Si2O5(OH)4 + CO2(g) -3.38 -4.85 -1.47 CO2 + Dolomite 2.44 -14.64 -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 @@ -1675,7 +1694,7 @@ Si 7.382e-05 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 + Hausmannite -1.66 59.37 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 @@ -1690,10 +1709,10 @@ Si 7.382e-05 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 + Rhodochrosite -3.28 -14.41 -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 + Siderite -11.54 -22.43 -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 @@ -1713,7 +1732,7 @@ Using temperature 1. Elements Molality Moles Amm 1.724e-06 1.724e-06 - C 2.236e-03 2.236e-03 + C 2.240e-03 2.240e-03 Ca 1.066e-02 1.066e-02 Cl 5.657e-01 5.657e-01 Fe 3.711e-08 3.711e-08 @@ -1727,176 +1746,178 @@ Using temperature 1. ----------------------------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 + pH = 8.154 Charge balance + pe = 10.476 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 30°C) = 58104 + Density (g/cm³) = 1.02167 + Volume (L) = 1.01437 + Viscosity (mPa s) = 0.86181 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 + Total CO2 (mol/kg) = 2.240e-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 + Total O = 5.563028e+01 ----------------------------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- 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 + OH- 3.379e-06 2.052e-06 -5.471 -5.688 -0.217 -2.44 + H+ 9.310e-09 7.015e-09 -8.031 -8.154 -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 + AmmH+ 1.601e-06 8.971e-07 -5.796 -6.047 -0.252 18.59 + Amm 8.839e-08 1.031e-07 -7.054 -6.987 0.067 24.59 + AmmHSO4- 3.427e-08 2.133e-08 -7.465 -7.671 -0.206 20.76 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) + CH4 0.000e+00 0.000e+00 -130.187 -130.120 0.067 35.87 +C(4) 2.240e-03 + HCO3- 1.495e-03 1.007e-03 -2.825 -2.997 -0.171 26.27 + MgHCO3+ 2.719e-04 1.705e-04 -3.566 -3.768 -0.203 5.96 + NaHCO3 2.498e-04 3.400e-04 -3.602 -3.469 0.134 31.67 + MgCO3 9.227e-05 1.076e-04 -4.035 -3.968 0.067 -17.09 + CaHCO3+ 4.899e-05 3.382e-05 -4.310 -4.471 -0.161 10.14 + CO3-2 3.590e-05 7.401e-06 -4.445 -5.131 -0.686 -0.10 + CaCO3 2.920e-05 3.406e-05 -4.535 -4.468 0.067 -14.58 + CO2 1.386e-05 1.534e-05 -4.858 -4.814 0.044 34.68 + KHCO3 3.102e-06 3.147e-06 -5.508 -5.502 0.006 41.08 + MnCO3 2.456e-10 2.865e-10 -9.610 -9.543 0.067 (0) + MnHCO3+ 6.613e-11 4.376e-11 -10.180 -10.359 -0.179 (0) + (CO2)2 4.348e-12 5.072e-12 -11.362 -11.295 0.067 69.35 + FeCO3 8.715e-19 1.017e-18 -18.060 -17.993 0.067 (0) + FeHCO3+ 7.750e-19 5.769e-19 -18.111 -18.239 -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) + Ca+2 9.940e-03 2.457e-03 -2.003 -2.610 -0.607 -16.59 + CaSO4 6.423e-04 7.492e-04 -3.192 -3.125 0.067 7.68 + CaHCO3+ 4.899e-05 3.382e-05 -4.310 -4.471 -0.161 10.14 + CaCO3 2.920e-05 3.406e-05 -4.535 -4.468 0.067 -14.58 + CaOH+ 7.659e-08 5.701e-08 -7.116 -7.244 -0.128 (0) + CaHSO4+ 5.000e-11 3.722e-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) + MnCl+ 1.068e-09 7.064e-10 -8.972 -9.151 -0.179 -1.68 + HCl 4.327e-10 8.335e-10 -9.364 -9.079 0.285 (0) + MnCl2 9.404e-11 1.097e-10 -10.027 -9.960 0.067 80.17 + MnCl3- 1.625e-11 1.075e-11 -10.789 -10.969 -0.179 45.73 + FeCl+ 3.778e-18 2.812e-18 -17.423 -17.551 -0.128 (0) + FeCl+2 1.404e-18 2.691e-19 -17.853 -18.570 -0.717 (0) + FeCl2+ 5.530e-19 3.659e-19 -18.257 -18.437 -0.179 (0) + FeCl3 1.116e-20 1.302e-20 -19.952 -19.885 0.067 (0) +Fe(2) 3.276e-17 + Fe+2 2.520e-17 5.727e-18 -16.599 -17.242 -0.643 -20.41 + FeCl+ 3.778e-18 2.812e-18 -17.423 -17.551 -0.128 (0) + FeSO4 1.578e-18 1.841e-18 -17.802 -17.735 0.067 14.09 + FeCO3 8.715e-19 1.017e-18 -18.060 -17.993 0.067 (0) + FeHCO3+ 7.750e-19 5.769e-19 -18.111 -18.239 -0.128 (0) + FeOH+ 5.524e-19 3.656e-19 -18.258 -18.437 -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(OH)3- 5.495e-24 3.636e-24 -23.260 -23.439 -0.179 (0) + FeHSO4+ 1.165e-25 8.673e-26 -24.934 -25.062 -0.128 (0) + Fe(HS)2 0.000e+00 0.000e+00 -262.397 -262.330 0.067 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -387.184 -387.313 -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) + Fe(OH)3 2.756e-08 3.215e-08 -7.560 -7.493 0.067 (0) + Fe(OH)4- 7.413e-09 4.995e-09 -8.130 -8.301 -0.171 (0) + Fe(OH)2+ 2.139e-09 1.441e-09 -8.670 -8.841 -0.171 (0) + FeOH+2 1.348e-13 2.583e-14 -12.870 -13.588 -0.717 (0) + FeCl+2 1.404e-18 2.691e-19 -17.853 -18.570 -0.717 (0) + FeSO4+ 6.542e-19 4.329e-19 -18.184 -18.364 -0.179 (0) + FeCl2+ 5.530e-19 3.659e-19 -18.257 -18.437 -0.179 (0) + Fe+3 2.736e-19 2.143e-20 -18.563 -19.669 -1.106 (0) + Fe(SO4)2- 2.143e-20 1.595e-20 -19.669 -19.797 -0.128 (0) + FeCl3 1.116e-20 1.302e-20 -19.952 -19.885 0.067 (0) + Fe2(OH)2+4 1.651e-24 1.466e-26 -23.782 -25.834 -2.052 (0) + FeHSO4+2 2.656e-26 8.152e-27 -25.576 -26.089 -0.513 (0) + Fe3(OH)4+5 4.501e-30 2.804e-33 -29.347 -32.552 -3.206 (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 + K+ 1.039e-02 6.457e-03 -1.983 -2.190 -0.207 9.81 + KSO4- 1.839e-04 1.660e-04 -3.735 -3.780 -0.044 12.09 + KHCO3 3.102e-06 3.147e-06 -5.508 -5.502 0.006 41.08 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) + Mg+2 4.946e-02 1.412e-02 -1.306 -1.850 -0.545 -20.55 + MgSO4 5.102e-03 6.943e-03 -2.292 -2.158 0.134 -6.35 + MgHCO3+ 2.719e-04 1.705e-04 -3.566 -3.768 -0.203 5.96 + Mg(SO4)2-2 1.231e-04 3.453e-05 -3.910 -4.462 -0.552 34.19 + MgCO3 9.227e-05 1.076e-04 -4.035 -3.968 0.067 -17.09 + MgOH+ 1.589e-05 1.117e-05 -4.799 -4.952 -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 + Mn+2 2.145e-09 4.874e-10 -8.669 -9.312 -0.643 -16.29 + MnCl+ 1.068e-09 7.064e-10 -8.972 -9.151 -0.179 -1.68 + MnCO3 2.456e-10 2.865e-10 -9.610 -9.543 0.067 (0) + MnSO4 1.348e-10 1.573e-10 -9.870 -9.803 0.067 20.48 + MnCl2 9.404e-11 1.097e-10 -10.027 -9.960 0.067 80.17 + MnHCO3+ 6.613e-11 4.376e-11 -10.180 -10.359 -0.179 (0) + MnCl3- 1.625e-11 1.075e-11 -10.789 -10.969 -0.179 45.73 + MnOH+ 3.951e-12 2.615e-12 -11.403 -11.583 -0.179 (0) + Mn(OH)3- 3.189e-20 2.110e-20 -19.496 -19.676 -0.179 (0) + Mn(NO3)2 1.323e-20 1.544e-20 -19.878 -19.811 0.067 39.79 +Mn(3) 1.180e-23 + Mn+3 1.180e-23 9.243e-25 -22.928 -24.034 -1.106 (0) +N(0) 7.742e-11 + N2 3.871e-11 4.516e-11 -10.412 -10.345 0.067 29.29 +N(3) 2.985e-15 + NO2- 2.985e-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 + Mn(NO3)2 1.323e-20 1.544e-20 -19.878 -19.811 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 + Na+ 4.712e-01 3.370e-01 -0.327 -0.472 -0.146 -0.30 + NaSO4- 1.392e-02 9.417e-03 -1.856 -2.026 -0.170 8.79 + NaHCO3 2.498e-04 3.400e-04 -3.602 -3.469 0.134 31.67 + NaOH 5.928e-17 6.915e-17 -16.227 -16.160 0.067 (0) +O(0) 1.936e-10 + O2 9.678e-11 1.129e-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) + H2S 0.000e+00 0.000e+00 -128.360 -128.294 0.067 37.42 + S-2 0.000e+00 0.000e+00 -130.920 -131.637 -0.717 (0) + (H2S)2 0.000e+00 0.000e+00 -257.880 -257.813 0.067 29.87 + Fe(HS)2 0.000e+00 0.000e+00 -262.397 -262.330 0.067 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -387.184 -387.313 -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) + NaSO4- 1.392e-02 9.417e-03 -1.856 -2.026 -0.170 8.79 + SO4-2 9.167e-03 1.652e-03 -2.038 -2.782 -0.744 38.90 + MgSO4 5.102e-03 6.943e-03 -2.292 -2.158 0.134 -6.35 + CaSO4 6.423e-04 7.492e-04 -3.192 -3.125 0.067 7.68 + KSO4- 1.839e-04 1.660e-04 -3.735 -3.780 -0.044 12.09 + Mg(SO4)2-2 1.231e-04 3.453e-05 -3.910 -4.462 -0.552 34.19 + AmmHSO4- 3.427e-08 2.133e-08 -7.465 -7.671 -0.206 20.76 + HSO4- 1.692e-09 1.260e-09 -8.772 -8.900 -0.128 41.29 + MnSO4 1.348e-10 1.573e-10 -9.870 -9.803 0.067 20.48 + CaHSO4+ 5.000e-11 3.722e-11 -10.301 -10.429 -0.128 (0) + FeSO4 1.578e-18 1.841e-18 -17.802 -17.735 0.067 14.09 + FeSO4+ 6.542e-19 4.329e-19 -18.184 -18.364 -0.179 (0) + Fe(SO4)2- 2.143e-20 1.595e-20 -19.669 -19.797 -0.128 (0) + FeHSO4+ 1.165e-25 8.673e-26 -24.934 -25.062 -0.128 (0) + FeHSO4+2 2.656e-26 8.152e-27 -25.576 -26.089 -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) + H4SiO4 7.056e-05 8.231e-05 -4.151 -4.085 0.067 51.69 + H3SiO4- 3.264e-06 2.047e-06 -5.486 -5.689 -0.203 28.85 + H2SiO4-2 1.321e-10 2.723e-11 -9.879 -10.565 -0.686 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(303 K, 1 atm) - Amm(g) -8.69 -7.00 1.69 Amm + Amm(g) -8.68 -6.99 1.69 Amm Anhydrite -1.06 -5.39 -4.33 CaSO4 - Aragonite 0.64 -7.73 -8.37 CaCO3 + Aragonite 0.63 -7.74 -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 + Calcite 0.78 -7.74 -8.52 CaCO3 + CH4(g) -127.28 -130.12 -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 + Chrysotile 3.60 35.20 31.59 Mg3Si2O5(OH)4 + CO2(g) -3.29 -4.81 -1.52 CO2 + Dolomite 2.46 -14.72 -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 @@ -1906,7 +1927,7 @@ Si 7.382e-05 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 + Hausmannite -1.60 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 @@ -1915,16 +1936,16 @@ Si 7.382e-05 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 + N2(g) -7.14 -10.35 -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 + Rhodochrosite -3.30 -14.44 -11.15 MnCO3 + Sepiolite 1.04 16.67 15.63 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -1.99 16.67 18.66 Mg2Si3O7.5OH:3H2O + Siderite -11.45 -22.37 -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 @@ -1944,7 +1965,7 @@ Using temperature 1. Elements Molality Moles Amm 1.724e-06 1.724e-06 - C 2.236e-03 2.236e-03 + C 2.240e-03 2.240e-03 Ca 1.066e-02 1.066e-02 Cl 5.657e-01 5.657e-01 Fe 3.711e-08 3.711e-08 @@ -1958,192 +1979,194 @@ Using temperature 1. ----------------------------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 + pH = 8.090 Charge balance + pe = 10.176 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 35°C) = 63429 + Density (g/cm³) = 1.01988 + Volume (L) = 1.01615 + Viscosity (mPa s) = 0.77879 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 + Total CO2 (mol/kg) = 2.240e-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 + Total O = 5.563028e+01 ----------------------------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- 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 + OH- 4.168e-06 2.522e-06 -5.380 -5.598 -0.218 -2.30 + H+ 1.081e-08 8.132e-09 -7.966 -8.090 -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 + AmmH+ 1.582e-06 8.827e-07 -5.801 -6.054 -0.253 18.67 + Amm 1.050e-07 1.224e-07 -6.979 -6.912 0.067 24.72 + AmmHSO4- 3.648e-08 2.265e-08 -7.438 -7.645 -0.207 22.62 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) + CH4 0.000e+00 0.000e+00 -127.894 -127.827 0.067 36.25 +C(4) 2.240e-03 + HCO3- 1.469e-03 9.870e-04 -2.833 -3.006 -0.173 26.49 + NaHCO3 2.794e-04 3.800e-04 -3.554 -3.420 0.134 31.62 + MgHCO3+ 2.701e-04 1.688e-04 -3.568 -3.773 -0.204 6.07 + MgCO3 8.968e-05 1.046e-04 -4.047 -3.980 0.067 -17.09 + CaHCO3+ 5.026e-05 3.461e-05 -4.299 -4.461 -0.162 10.30 + CO3-2 3.332e-05 6.789e-06 -4.477 -5.168 -0.691 0.20 + CaCO3 2.995e-05 3.493e-05 -4.524 -4.457 0.067 -14.57 + CO2 1.510e-05 1.672e-05 -4.821 -4.777 0.044 34.92 + KHCO3 3.272e-06 3.319e-06 -5.485 -5.479 0.006 41.13 + MnCO3 2.249e-10 2.622e-10 -9.648 -9.581 0.067 (0) + MnHCO3+ 6.484e-11 4.278e-11 -10.188 -10.369 -0.181 (0) + (CO2)2 6.008e-12 7.007e-12 -11.221 -11.154 0.067 69.83 + FeCO3 9.765e-19 1.139e-18 -18.010 -17.944 0.067 (0) + FeHCO3+ 9.298e-19 6.901e-19 -18.032 -18.161 -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) + Ca+2 9.948e-03 2.429e-03 -2.002 -2.615 -0.612 -16.52 + CaSO4 6.326e-04 7.377e-04 -3.199 -3.132 0.067 7.83 + CaHCO3+ 5.026e-05 3.461e-05 -4.299 -4.461 -0.162 10.30 + CaCO3 2.995e-05 3.493e-05 -4.524 -4.457 0.067 -14.57 + CaOH+ 6.548e-08 4.860e-08 -7.184 -7.313 -0.129 (0) + CaHSO4+ 6.198e-11 4.601e-11 -10.208 -10.337 -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) + MnCl+ 1.064e-09 7.022e-10 -8.973 -9.154 -0.181 -0.77 + HCl 4.851e-10 9.333e-10 -9.314 -9.030 0.284 (0) + MnCl2 9.317e-11 1.087e-10 -10.031 -9.964 0.067 75.17 + MnCl3- 1.608e-11 1.061e-11 -10.794 -10.974 -0.181 45.66 + FeCl+ 4.610e-18 3.421e-18 -17.336 -17.466 -0.129 (0) + FeCl+2 1.306e-18 2.474e-19 -17.884 -18.607 -0.723 (0) + FeCl2+ 4.370e-19 2.883e-19 -18.360 -18.540 -0.181 (0) + FeCl3 8.762e-21 1.022e-20 -20.057 -19.991 0.067 (0) +Fe(2) 4.047e-17 + Fe+2 3.110e-17 6.992e-18 -16.507 -17.155 -0.648 -20.14 + FeCl+ 4.610e-18 3.421e-18 -17.336 -17.466 -0.129 (0) + FeSO4 2.021e-18 2.357e-18 -17.694 -17.628 0.067 9.82 + FeCO3 9.765e-19 1.139e-18 -18.010 -17.944 0.067 (0) + FeHCO3+ 9.298e-19 6.901e-19 -18.032 -18.161 -0.129 (0) + FeOH+ 8.328e-19 5.494e-19 -18.079 -18.260 -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(OH)3- 9.769e-24 6.445e-24 -23.010 -23.191 -0.181 (0) + FeHSO4+ 1.785e-25 1.325e-25 -24.748 -24.878 -0.129 (0) + Fe(HS)2 0.000e+00 0.000e+00 -257.791 -257.725 0.067 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -380.318 -380.447 -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 + Fe(OH)3 2.739e-08 3.195e-08 -7.562 -7.496 0.067 (0) + Fe(OH)4- 7.714e-09 5.183e-09 -8.113 -8.285 -0.173 (0) + Fe(OH)2+ 2.008e-09 1.349e-09 -8.697 -8.870 -0.173 (0) + FeOH+2 1.236e-13 2.340e-14 -12.908 -13.631 -0.723 (0) + FeCl+2 1.306e-18 2.474e-19 -17.884 -18.607 -0.723 (0) + FeSO4+ 5.563e-19 3.670e-19 -18.255 -18.435 -0.181 (0) + FeCl2+ 4.370e-19 2.883e-19 -18.360 -18.540 -0.181 (0) + Fe+3 2.211e-19 1.701e-20 -18.655 -19.769 -1.114 (0) + Fe(SO4)2- 1.785e-20 1.325e-20 -19.748 -19.878 -0.129 (0) + FeCl3 8.762e-21 1.022e-20 -20.057 -19.991 0.067 (0) + Fe2(OH)2+4 1.165e-24 9.885e-27 -23.934 -26.005 -2.071 (0) + FeHSO4+2 2.666e-26 8.092e-27 -25.574 -26.092 -0.518 (0) + Fe3(OH)4+5 1.967e-30 1.141e-33 -29.706 -32.943 -3.237 (0) +H(0) 3.246e-40 + H2 1.623e-40 1.893e-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 + K+ 1.039e-02 6.435e-03 -1.983 -2.191 -0.208 9.94 + KSO4- 1.815e-04 1.634e-04 -3.741 -3.787 -0.046 12.75 + KHCO3 3.272e-06 3.319e-06 -5.485 -5.479 0.006 41.13 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) + Mg+2 4.910e-02 1.385e-02 -1.309 -1.859 -0.550 -20.68 + MgSO4 5.470e-03 7.440e-03 -2.262 -2.128 0.134 -4.99 + MgHCO3+ 2.701e-04 1.688e-04 -3.568 -3.773 -0.204 6.07 + Mg(SO4)2-2 1.174e-04 3.261e-05 -3.930 -4.487 -0.556 35.48 + MgCO3 8.968e-05 1.046e-04 -4.047 -3.980 0.067 -17.09 + MgOH+ 2.071e-05 1.452e-05 -4.684 -4.838 -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+2 2.163e-09 4.863e-10 -8.665 -9.313 -0.648 -16.26 + MnCl+ 1.064e-09 7.022e-10 -8.973 -9.154 -0.181 -0.77 + MnCO3 2.249e-10 2.622e-10 -9.648 -9.581 0.067 (0) + MnSO4 1.417e-10 1.652e-10 -9.849 -9.782 0.067 18.68 + MnCl2 9.317e-11 1.087e-10 -10.031 -9.964 0.067 75.17 + MnHCO3+ 6.484e-11 4.278e-11 -10.188 -10.369 -0.181 (0) + MnCl3- 1.608e-11 1.061e-11 -10.794 -10.974 -0.181 45.66 + MnOH+ 5.027e-12 3.317e-12 -11.299 -11.479 -0.181 (0) + Mn(OH)3- 2.048e-20 1.351e-20 -19.689 -19.869 -0.181 (0) + Mn(NO3)2 1.296e-20 1.512e-20 -19.887 -19.821 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 + Mn+3 1.203e-23 9.254e-25 -22.920 -24.034 -1.114 (0) +N(0) 1.018e-10 + N2 5.090e-11 5.936e-11 -10.293 -10.227 0.067 29.29 +N(3) 4.921e-15 + NO2- 4.921e-15 2.868e-15 -14.308 -14.542 -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 + Mn(NO3)2 1.296e-20 1.512e-20 -19.887 -19.821 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 + Na+ 4.713e-01 3.358e-01 -0.327 -0.474 -0.147 -0.12 + NaSO4- 1.382e-02 9.326e-03 -1.859 -2.030 -0.171 9.26 + NaHCO3 2.794e-04 3.800e-04 -3.554 -3.420 0.134 31.62 + NaOH 7.260e-17 8.467e-17 -16.139 -16.072 0.067 (0) +O(0) 2.545e-10 + O2 1.272e-10 1.484e-10 -9.895 -9.829 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) + HS- 0.000e+00 0.000e+00 -124.541 -124.760 -0.218 21.76 + H2S 0.000e+00 0.000e+00 -126.093 -126.026 0.067 38.44 + S-2 0.000e+00 0.000e+00 -128.577 -129.300 -0.723 (0) + (H2S)2 0.000e+00 0.000e+00 -253.296 -253.229 0.067 29.63 + Fe(HS)2 0.000e+00 0.000e+00 -257.791 -257.725 0.067 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -380.318 -380.447 -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) + NaSO4- 1.382e-02 9.326e-03 -1.859 -2.030 -0.171 9.26 + SO4-2 8.918e-03 1.589e-03 -2.050 -2.799 -0.749 39.21 + MgSO4 5.470e-03 7.440e-03 -2.262 -2.128 0.134 -4.99 + CaSO4 6.326e-04 7.377e-04 -3.199 -3.132 0.067 7.83 + KSO4- 1.815e-04 1.634e-04 -3.741 -3.787 -0.046 12.75 + Mg(SO4)2-2 1.174e-04 3.261e-05 -3.930 -4.487 -0.556 35.48 + AmmHSO4- 3.648e-08 2.265e-08 -7.438 -7.645 -0.207 22.62 + HSO4- 2.123e-09 1.576e-09 -8.673 -8.803 -0.129 41.56 + MnSO4 1.417e-10 1.652e-10 -9.849 -9.782 0.067 18.68 + CaHSO4+ 6.198e-11 4.601e-11 -10.208 -10.337 -0.129 (0) + FeSO4 2.021e-18 2.357e-18 -17.694 -17.628 0.067 9.82 + FeSO4+ 5.563e-19 3.670e-19 -18.255 -18.435 -0.181 (0) + Fe(SO4)2- 1.785e-20 1.325e-20 -19.748 -19.878 -0.129 (0) + FeHSO4+ 1.785e-25 1.325e-25 -24.748 -24.878 -0.129 (0) + FeHSO4+2 2.666e-26 8.092e-27 -25.574 -26.092 -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) + H4SiO4 7.052e-05 8.224e-05 -4.152 -4.085 0.067 51.34 + H3SiO4- 3.306e-06 2.066e-06 -5.481 -5.685 -0.204 28.94 + H2SiO4-2 1.567e-10 3.193e-11 -9.805 -10.496 -0.691 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(308 K, 1 atm) - Amm(g) -8.52 -6.92 1.60 Amm + Amm(g) -8.51 -6.91 1.60 Amm Anhydrite -1.02 -5.41 -4.39 CaSO4 - Aragonite 0.64 -7.77 -8.41 CaCO3 + Aragonite 0.62 -7.78 -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 + Calcite 0.78 -7.78 -8.56 CaCO3 + CH4(g) -124.95 -127.83 -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 + CO2(g) -3.20 -4.78 -1.58 CO2 + Dolomite 2.47 -14.81 -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 + FeS(ppt) -129.91 -133.83 -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 + Hausmannite -1.54 57.10 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 + Jarosite-K -8.66 -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 + Mackinawite -129.18 -133.83 -4.65 FeS + Manganite -0.22 25.12 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 @@ -2152,14 +2175,14 @@ Si 7.382e-05 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 + Rhodochrosite -3.32 -14.48 -11.16 MnCO3 + Sepiolite 0.89 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 + Siderite -11.37 -22.32 -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 + Talc 6.36 26.66 20.30 Mg3Si4O10(OH)2 Thenardite -3.40 -3.75 -0.35 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -2167,6 +2190,8 @@ Si 7.382e-05 Reaction step 9. +relative s.d. 1.25 % +relative s.d. MsCleskey: 1.64 % Using solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) Using temperature 1. @@ -2175,7 +2200,7 @@ Using temperature 1. Elements Molality Moles Amm 1.724e-06 1.724e-06 - C 2.236e-03 2.236e-03 + C 2.240e-03 2.240e-03 Ca 1.066e-02 1.066e-02 Cl 5.657e-01 5.657e-01 Fe 3.711e-08 3.711e-08 @@ -2189,208 +2214,210 @@ Using temperature 1. ----------------------------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 + pH = 8.027 Charge balance + pe = 9.886 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 40°C) = 68816 + Density (g/cm³) = 1.01792 + Volume (L) = 1.01810 + Viscosity (mPa s) = 0.70809 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 + Total CO2 (mol/kg) = 2.240e-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 + Total O = 5.563028e+01 ----------------------------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- 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 + OH- 5.066e-06 3.053e-06 -5.295 -5.515 -0.220 -2.21 + H+ 1.253e-08 9.404e-09 -7.902 -8.027 -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 + AmmH+ 1.562e-06 8.673e-07 -5.806 -6.062 -0.255 18.73 + Amm 1.234e-07 1.438e-07 -6.909 -6.842 0.067 24.80 + AmmHSO4- 3.866e-08 2.395e-08 -7.413 -7.621 -0.208 24.32 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) + CH4 0.000e+00 0.000e+00 -125.679 -125.613 0.067 36.62 +C(4) 2.240e-03 + HCO3- 1.442e-03 9.659e-04 -2.841 -3.015 -0.174 26.65 + NaHCO3 3.107e-04 4.224e-04 -3.508 -3.374 0.133 31.56 + MgHCO3+ 2.689e-04 1.675e-04 -3.570 -3.776 -0.206 6.16 + MgCO3 8.619e-05 1.005e-04 -4.065 -3.998 0.067 -17.10 + CaHCO3+ 5.093e-05 3.497e-05 -4.293 -4.456 -0.163 10.44 + CaCO3 3.076e-05 3.587e-05 -4.512 -4.445 0.067 -14.56 + CO3-2 3.062e-05 6.165e-06 -4.514 -5.210 -0.696 0.39 + CO2 1.660e-05 1.837e-05 -4.780 -4.736 0.044 35.16 + KHCO3 3.437e-06 3.487e-06 -5.464 -5.458 0.006 41.18 + MnCO3 2.037e-10 2.375e-10 -9.691 -9.624 0.067 (0) + MnHCO3+ 6.349e-11 4.176e-11 -10.197 -10.379 -0.182 (0) + (CO2)2 8.370e-12 9.759e-12 -11.077 -11.011 0.067 70.32 + FeHCO3+ 1.112e-18 8.227e-19 -17.954 -18.085 -0.131 (0) + FeCO3 1.080e-18 1.259e-18 -17.966 -17.900 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) + Ca+2 9.957e-03 2.399e-03 -2.002 -2.620 -0.618 -16.47 + CaSO4 6.224e-04 7.257e-04 -3.206 -3.139 0.067 7.96 + CaHCO3+ 5.093e-05 3.497e-05 -4.293 -4.456 -0.163 10.44 + CaCO3 3.076e-05 3.587e-05 -4.512 -4.445 0.067 -14.56 + CaOH+ 5.611e-08 4.152e-08 -7.251 -7.382 -0.131 (0) + CaHSO4+ 7.697e-11 5.696e-11 -10.114 -10.244 -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) + MnCl+ 1.061e-09 6.978e-10 -8.974 -9.156 -0.182 -0.05 + HCl 5.424e-10 1.042e-09 -9.266 -8.982 0.284 (0) + MnCl2 9.225e-11 1.076e-10 -10.035 -9.968 0.067 70.76 + MnCl3- 1.591e-11 1.046e-11 -10.798 -10.980 -0.182 45.57 + FeCl+ 5.610e-18 4.151e-18 -17.251 -17.382 -0.131 (0) + FeCl+2 1.227e-18 2.295e-19 -17.911 -18.639 -0.728 (0) + FeCl2+ 3.500e-19 2.302e-19 -18.456 -18.638 -0.182 (0) + FeCl3 6.972e-21 8.129e-21 -20.157 -20.090 0.067 (0) +Fe(2) 4.993e-17 + Fe+2 3.831e-17 8.517e-18 -16.417 -17.070 -0.653 -19.90 + FeCl+ 5.610e-18 4.151e-18 -17.251 -17.382 -0.131 (0) + FeSO4 2.577e-18 3.005e-18 -17.589 -17.522 0.067 6.05 + FeOH+ 1.241e-18 8.164e-19 -17.906 -18.088 -0.182 (0) + FeHCO3+ 1.112e-18 8.227e-19 -17.954 -18.085 -0.131 (0) + FeCO3 1.080e-18 1.259e-18 -17.966 -17.900 0.067 (0) + Fe(OH)2 2.152e-21 2.509e-21 -20.667 -20.600 0.067 (0) + Fe(OH)3- 1.701e-23 1.119e-23 -22.769 -22.951 -0.182 (0) + FeHSO4+ 2.732e-25 2.022e-25 -24.563 -24.694 -0.131 (0) + Fe(HS)2 0.000e+00 0.000e+00 -253.332 -253.265 0.067 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -373.670 -373.800 -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 + Fe(OH)3 2.722e-08 3.174e-08 -7.565 -7.498 0.067 (0) + Fe(OH)4- 7.999e-09 5.359e-09 -8.097 -8.271 -0.174 (0) + Fe(OH)2+ 1.893e-09 1.268e-09 -8.723 -8.897 -0.174 (0) + FeOH+2 1.142e-13 2.136e-14 -12.942 -13.670 -0.728 (0) + FeCl+2 1.227e-18 2.295e-19 -17.911 -18.639 -0.728 (0) + FeSO4+ 4.784e-19 3.146e-19 -18.320 -18.502 -0.182 (0) + FeCl2+ 3.500e-19 2.302e-19 -18.456 -18.638 -0.182 (0) + Fe+3 1.813e-19 1.369e-20 -18.741 -19.864 -1.122 (0) + Fe(SO4)2- 1.503e-20 1.112e-20 -19.823 -19.954 -0.131 (0) + FeCl3 6.972e-21 8.129e-21 -20.157 -20.090 0.067 (0) + Fe2(OH)2+4 8.418e-25 6.807e-27 -24.075 -26.167 -2.092 (0) + FeHSO4+2 2.722e-26 8.162e-27 -25.565 -26.088 -0.523 (0) + Fe3(OH)4+5 8.971e-31 4.827e-34 -30.047 -33.316 -3.269 (0) +H(0) 1.574e-39 + H2 7.870e-40 9.175e-40 -39.104 -39.037 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 + K+ 1.039e-02 6.410e-03 -1.983 -2.193 -0.210 10.05 + KSO4- 1.801e-04 1.615e-04 -3.745 -3.792 -0.047 13.33 + KHCO3 3.437e-06 3.487e-06 -5.464 -5.458 0.006 41.18 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) + Mg+2 4.871e-02 1.357e-02 -1.312 -1.868 -0.555 -20.82 + MgSO4 5.859e-03 7.964e-03 -2.232 -2.099 0.133 -3.81 + MgHCO3+ 2.689e-04 1.675e-04 -3.570 -3.776 -0.206 6.16 + Mg(SO4)2-2 1.123e-04 3.089e-05 -3.950 -4.510 -0.561 36.78 + MgCO3 8.619e-05 1.005e-04 -4.065 -3.998 0.067 -17.10 + MgOH+ 2.667e-05 1.865e-05 -4.574 -4.729 -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 + Mn+2 2.182e-09 4.851e-10 -8.661 -9.314 -0.653 -16.25 + MnCl+ 1.061e-09 6.978e-10 -8.974 -9.156 -0.182 -0.05 + MnCO3 2.037e-10 2.375e-10 -9.691 -9.624 0.067 (0) + MnSO4 1.485e-10 1.731e-10 -9.828 -9.762 0.067 17.09 + MnCl2 9.225e-11 1.076e-10 -10.035 -9.968 0.067 70.76 + MnHCO3+ 6.349e-11 4.176e-11 -10.197 -10.379 -0.182 (0) + MnCl3- 1.591e-11 1.046e-11 -10.798 -10.980 -0.182 45.57 + MnOH+ 6.332e-12 4.164e-12 -11.198 -11.380 -0.182 (0) + Mn(OH)3- 1.325e-20 8.716e-21 -19.878 -20.060 -0.182 (0) + Mn(NO3)2 1.269e-20 1.480e-20 -19.896 -19.830 0.067 37.70 +Mn(3) 1.230e-23 + Mn+3 1.230e-23 9.285e-25 -22.910 -24.032 -1.122 (0) +N(0) 1.328e-10 + N2 6.640e-11 7.742e-11 -10.178 -10.111 0.067 29.29 +N(3) 7.979e-15 + NO2- 7.979e-15 4.630e-15 -14.098 -14.334 -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 + Mn(NO3)2 1.269e-20 1.480e-20 -19.896 -19.830 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 + Na+ 4.714e-01 3.346e-01 -0.327 -0.475 -0.149 0.04 + NaSO4- 1.368e-02 9.207e-03 -1.864 -2.036 -0.172 9.67 + NaHCO3 3.107e-04 4.224e-04 -3.508 -3.374 0.133 31.56 + NaOH 8.762e-17 1.022e-16 -16.057 -15.991 0.067 (0) +O(0) 3.320e-10 + O2 1.660e-10 1.935e-10 -9.780 -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) + H2S 0.000e+00 0.000e+00 -123.893 -123.826 0.067 39.35 + S-2 0.000e+00 0.000e+00 -126.311 -127.039 -0.728 (0) + (H2S)2 0.000e+00 0.000e+00 -248.852 -248.785 0.067 29.37 + Fe(HS)2 0.000e+00 0.000e+00 -253.332 -253.265 0.067 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -373.670 -373.800 -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) + NaSO4- 1.368e-02 9.207e-03 -1.864 -2.036 -0.172 9.67 + SO4-2 8.687e-03 1.528e-03 -2.061 -2.816 -0.755 39.36 + MgSO4 5.859e-03 7.964e-03 -2.232 -2.099 0.133 -3.81 + CaSO4 6.224e-04 7.257e-04 -3.206 -3.139 0.067 7.96 + KSO4- 1.801e-04 1.615e-04 -3.745 -3.792 -0.047 13.33 + Mg(SO4)2-2 1.123e-04 3.089e-05 -3.950 -4.510 -0.561 36.78 + AmmHSO4- 3.866e-08 2.395e-08 -7.413 -7.621 -0.208 24.32 + HSO4- 2.668e-09 1.975e-09 -8.574 -8.704 -0.131 41.78 + MnSO4 1.485e-10 1.731e-10 -9.828 -9.762 0.067 17.09 + CaHSO4+ 7.697e-11 5.696e-11 -10.114 -10.244 -0.131 (0) + FeSO4 2.577e-18 3.005e-18 -17.589 -17.522 0.067 6.05 + FeSO4+ 4.784e-19 3.146e-19 -18.320 -18.502 -0.182 (0) + Fe(SO4)2- 1.503e-20 1.112e-20 -19.823 -19.954 -0.131 (0) + FeHSO4+ 2.732e-25 2.022e-25 -24.563 -24.694 -0.131 (0) + FeHSO4+2 2.722e-26 8.162e-27 -25.565 -26.088 -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) + H4SiO4 7.050e-05 8.219e-05 -4.152 -4.085 0.067 51.03 + H3SiO4- 3.326e-06 2.071e-06 -5.478 -5.684 -0.206 29.00 + H2SiO4-2 1.818e-10 3.661e-11 -9.740 -10.436 -0.696 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(313 K, 1 atm) - Amm(g) -8.36 -6.85 1.50 Amm + Amm(g) -8.34 -6.84 1.50 Amm Anhydrite -0.98 -5.44 -4.45 CaSO4 - Aragonite 0.63 -7.82 -8.45 CaCO3 + Aragonite 0.62 -7.83 -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 + Calcite 0.79 -7.83 -8.62 CaCO3 + CH4(g) -122.70 -125.61 -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 + Chrysotile 3.95 34.38 30.43 Mg3Si2O5(OH)4 + CO2(g) -3.11 -4.74 -1.63 CO2 + Dolomite 2.49 -14.91 -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 + FeS(ppt) -127.70 -131.62 -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 + Hausmannite -1.49 56.01 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 + Jarosite-K -9.00 -19.31 -10.31 KFe3(SO4)2(OH)6 Kieserite -3.55 -4.69 -1.14 MgSO4:H2O - Mackinawite -126.97 -131.61 -4.65 FeS + Mackinawite -126.97 -131.62 -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 + Pyrite -208.31 -226.39 -18.08 FeS2 Pyrochroite -8.48 6.72 15.20 Mn(OH)2 - Pyrolusite 3.44 42.54 39.09 MnO2:H2O + Pyrolusite 3.45 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 + Rhodochrosite -3.34 -14.52 -11.18 MnCO3 + Sepiolite 0.74 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 + Siderite -11.30 -22.28 -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 + Talc 6.48 26.25 19.77 Mg3Si4O10(OH)2 Thenardite -3.39 -3.77 -0.37 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -2402,5 +2429,2139 @@ End of simulation. ------------------------------------ Reading input data for simulation 2. +------------------------------------ + + USE solution 1 + USE reaction_temperature 1 + REACTION_PRESSURE 1 + 1e3 + USER_GRAPH 1 + -connect_simulations false + -headings P=1000 phr McC x v_0 v +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) +Using temperature 1. +Using pressure 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 1.724e-06 1.724e-06 + C 2.240e-03 2.240e-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 = 8.167 Charge balance + pe = 12.872 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 0°C) = 32753 + Density (g/cm³) = 1.07174 + Volume (L) = 0.96697 + Viscosity (mPa s) = 1.77019 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 6.518e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.406e-03 + Total CO2 (mol/kg) = 2.240e-03 + Temperature (°C) = 0.00 + Pressure (atm) = 1000.00 + Electrical balance (eq) = 7.936e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Iterations = 20 + Total H = 1.110148e+02 + Total O = 5.563028e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.356e-07 2.761e-07 -6.361 -6.559 -0.198 5.83 + H+ 8.824e-09 6.802e-09 -8.054 -8.167 -0.113 0.00 + H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 17.23 +Amm 1.724e-06 + AmmH+ 1.492e-06 8.795e-07 -5.826 -6.056 -0.229 19.74 + AmmHSO4- 2.245e-07 1.443e-07 -6.649 -6.841 -0.192 -5.54 + Amm 7.382e-09 8.578e-09 -8.132 -8.067 0.065 24.60 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -146.110 -146.045 0.065 34.36 +C(4) 2.240e-03 + HCO3- 1.583e-03 1.102e-03 -2.801 -2.958 -0.157 25.56 + MgHCO3+ 3.609e-04 2.356e-04 -3.443 -3.628 -0.185 7.96 + MgCO3 9.225e-05 1.072e-04 -4.035 -3.970 0.065 -10.52 + NaHCO3 8.538e-05 1.153e-04 -4.069 -3.938 0.130 32.17 + CO3-2 4.511e-05 1.061e-05 -4.346 -4.974 -0.629 2.59 + CaCO3 3.253e-05 3.780e-05 -4.488 -4.422 0.065 -8.52 + CaHCO3+ 3.082e-05 2.194e-05 -4.511 -4.659 -0.148 11.22 + CO2 8.656e-06 9.558e-06 -5.063 -5.020 0.043 33.20 + KHCO3 1.794e-06 1.820e-06 -5.746 -5.740 0.006 40.64 + MnCO3 2.019e-10 2.346e-10 -9.695 -9.630 0.065 (0) + MnHCO3+ 1.111e-10 7.612e-11 -9.954 -10.118 -0.164 (0) + (CO2)2 5.553e-13 6.452e-13 -12.255 -12.190 0.065 66.40 + FeHCO3+ 5.270e-19 4.015e-19 -18.278 -18.396 -0.118 (0) + FeCO3 2.866e-19 3.330e-19 -18.543 -18.478 0.065 (0) +Ca 1.066e-02 + Ca+2 9.532e-03 2.688e-03 -2.021 -2.571 -0.550 -11.78 + CaSO4 1.065e-03 1.237e-03 -2.973 -2.907 0.065 9.22 + CaCO3 3.253e-05 3.780e-05 -4.488 -4.422 0.065 -8.52 + CaHCO3+ 3.082e-05 2.194e-05 -4.511 -4.659 -0.148 11.22 + CaOH+ 1.077e-07 8.202e-08 -6.968 -7.086 -0.118 (0) + CaHSO4+ 8.293e-11 6.318e-11 -10.081 -10.199 -0.118 (0) +Cl 5.657e-01 + Cl- 5.657e-01 3.708e-01 -0.247 -0.431 -0.183 18.41 + MnCl+ 1.837e-09 1.258e-09 -8.736 -8.900 -0.164 -8.76 + HCl 1.217e-09 2.305e-09 -8.915 -8.637 0.277 (0) + MnCl3- 1.326e-11 9.082e-12 -10.877 -11.042 -0.164 46.65 + MnCl2 7.039e-13 8.179e-13 -12.152 -12.087 0.065 133.44 + FeCl2+ 2.596e-17 1.778e-17 -16.586 -16.750 -0.164 (0) + FeCl+2 9.038e-18 1.990e-18 -17.044 -17.701 -0.657 (0) + FeCl+ 1.780e-18 1.356e-18 -17.750 -17.868 -0.118 (0) + FeCl3 1.289e-18 1.498e-18 -17.890 -17.825 0.065 (0) +Fe(2) 1.212e-17 + Fe+2 9.445e-18 2.426e-18 -17.025 -17.615 -0.590 -16.44 + FeCl+ 1.780e-18 1.356e-18 -17.750 -17.868 -0.118 (0) + FeHCO3+ 5.270e-19 4.015e-19 -18.278 -18.396 -0.118 (0) + FeCO3 2.866e-19 3.330e-19 -18.543 -18.478 0.065 (0) + FeSO4 6.162e-20 7.160e-20 -19.210 -19.145 0.065 59.59 + FeOH+ 2.178e-20 1.492e-20 -19.662 -19.826 -0.164 (0) + Fe(OH)2 3.163e-24 3.675e-24 -23.500 -23.435 0.065 (0) + FeHSO4+ 6.081e-26 4.632e-26 -25.216 -25.334 -0.118 (0) + Fe(OH)3- 4.738e-26 3.246e-26 -25.324 -25.489 -0.164 (0) + Fe(HS)2 0.000e+00 0.000e+00 -293.421 -293.356 0.065 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -433.387 -433.505 -0.118 (0) +Fe(3) 3.711e-08 + Fe(OH)3 2.866e-08 3.330e-08 -7.543 -7.478 0.065 (0) + Fe(OH)4- 4.527e-09 3.152e-09 -8.344 -8.501 -0.157 (0) + Fe(OH)2+ 3.925e-09 2.733e-09 -8.406 -8.563 -0.157 (0) + FeOH+2 3.396e-13 7.476e-14 -12.469 -13.126 -0.657 (0) + FeCl2+ 2.596e-17 1.778e-17 -16.586 -16.750 -0.164 (0) + FeSO4+ 1.316e-17 9.015e-18 -16.881 -17.045 -0.164 (0) + FeCl+2 9.038e-18 1.990e-18 -17.044 -17.701 -0.657 (0) + Fe+3 1.933e-18 1.858e-19 -17.714 -18.731 -1.017 (0) + Fe(SO4)2- 1.884e-18 1.435e-18 -17.725 -17.843 -0.118 (0) + FeCl3 1.289e-18 1.498e-18 -17.890 -17.825 0.065 (0) + Fe2(OH)2+4 3.611e-23 4.646e-25 -22.442 -24.333 -1.891 (0) + FeHSO4+2 5.504e-25 1.854e-25 -24.259 -24.732 -0.473 (0) + Fe3(OH)4+5 2.960e-27 3.290e-30 -26.529 -29.483 -2.954 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -45.723 -45.658 0.065 28.29 +K 1.058e-02 + K+ 1.026e-02 6.653e-03 -1.989 -2.177 -0.188 11.83 + KSO4- 3.130e-04 2.899e-04 -3.504 -3.538 -0.033 34.42 + KHCO3 1.794e-06 1.820e-06 -5.746 -5.740 0.006 40.64 +Mg 5.507e-02 + Mg+2 4.802e-02 1.548e-02 -1.319 -1.810 -0.492 -13.01 + MgSO4 6.444e-03 8.699e-03 -2.191 -2.061 0.130 2.17 + MgHCO3+ 3.609e-04 2.356e-04 -3.443 -3.628 -0.185 7.96 + Mg(SO4)2-2 1.508e-04 4.712e-05 -3.822 -4.327 -0.505 49.46 + MgCO3 9.225e-05 1.072e-04 -4.035 -3.970 0.065 -10.52 + MgOH+ 1.150e-06 8.322e-07 -5.939 -6.080 -0.140 (0) +Mn(2) 3.773e-09 + MnCl+ 1.837e-09 1.258e-09 -8.736 -8.900 -0.164 -8.76 + Mn+2 1.582e-09 4.064e-10 -8.801 -9.391 -0.590 -11.07 + MnCO3 2.019e-10 2.346e-10 -9.695 -9.630 0.065 (0) + MnHCO3+ 1.111e-10 7.612e-11 -9.954 -10.118 -0.164 (0) + MnSO4 2.663e-11 3.094e-11 -10.575 -10.509 0.065 43.21 + MnCl3- 1.326e-11 9.082e-12 -10.877 -11.042 -0.164 46.65 + MnCl2 7.039e-13 8.179e-13 -12.152 -12.087 0.065 133.44 + MnOH+ 3.129e-13 2.143e-13 -12.505 -12.669 -0.164 (0) + Mn(OH)3- 1.723e-19 1.180e-19 -18.764 -18.928 -0.164 (0) + Mn(NO3)2 8.648e-21 1.005e-20 -20.063 -19.998 0.065 51.40 +Mn(3) 1.103e-23 + Mn+3 1.103e-23 1.060e-24 -22.957 -23.975 -1.017 (0) +N(0) 9.769e-12 + N2 4.885e-12 5.676e-12 -11.311 -11.246 0.065 29.29 +N(3) 6.896e-17 + NO2- 6.896e-17 4.227e-17 -16.161 -16.374 -0.213 24.00 +N(5) 4.847e-06 + NO3- 4.847e-06 2.971e-06 -5.314 -5.527 -0.213 26.60 + Mn(NO3)2 8.648e-21 1.005e-20 -20.063 -19.998 0.065 51.40 +Na 4.854e-01 + Na+ 4.664e-01 3.458e-01 -0.331 -0.461 -0.130 0.28 + NaSO4- 1.889e-02 1.321e-02 -1.724 -1.879 -0.155 20.90 + NaHCO3 8.538e-05 1.153e-04 -4.069 -3.938 0.130 32.17 + NaOH 1.079e-17 1.254e-17 -16.967 -16.902 0.065 (0) +O(0) 2.437e-11 + O2 1.219e-11 1.416e-11 -10.914 -10.849 0.065 27.50 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -142.380 -142.578 -0.198 20.24 + H2S 0.000e+00 0.000e+00 -143.476 -143.411 0.065 21.13 + S-2 0.000e+00 0.000e+00 -147.091 -147.749 -0.657 (0) + (H2S)2 0.000e+00 0.000e+00 -288.923 -288.858 0.065 64.39 + Fe(HS)2 0.000e+00 0.000e+00 -293.421 -293.356 0.065 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -433.387 -433.505 -0.118 (0) +S(6) 2.926e-02 + NaSO4- 1.889e-02 1.321e-02 -1.724 -1.879 -0.155 20.90 + MgSO4 6.444e-03 8.699e-03 -2.191 -2.061 0.130 2.17 + SO4-2 2.244e-03 4.652e-04 -2.649 -3.332 -0.683 64.10 + CaSO4 1.065e-03 1.237e-03 -2.973 -2.907 0.065 9.22 + KSO4- 3.130e-04 2.899e-04 -3.504 -3.538 -0.033 34.42 + Mg(SO4)2-2 1.508e-04 4.712e-05 -3.822 -4.327 -0.505 49.46 + AmmHSO4- 2.245e-07 1.443e-07 -6.649 -6.841 -0.192 -5.54 + HSO4- 8.221e-10 6.262e-10 -9.085 -9.203 -0.118 37.32 + CaHSO4+ 8.293e-11 6.318e-11 -10.081 -10.199 -0.118 (0) + MnSO4 2.663e-11 3.094e-11 -10.575 -10.509 0.065 43.21 + FeSO4+ 1.316e-17 9.015e-18 -16.881 -17.045 -0.164 (0) + Fe(SO4)2- 1.884e-18 1.435e-18 -17.725 -17.843 -0.118 (0) + FeSO4 6.162e-20 7.160e-20 -19.210 -19.145 0.065 59.59 + FeHSO4+2 5.504e-25 1.854e-25 -24.259 -24.732 -0.473 (0) + FeHSO4+ 6.081e-26 4.632e-26 -25.216 -25.334 -0.118 (0) +Si 7.382e-05 + H4SiO4 7.056e-05 8.198e-05 -4.151 -4.086 0.065 57.28 + H3SiO4- 3.266e-06 2.131e-06 -5.486 -5.671 -0.185 30.05 + H2SiO4-2 5.213e-11 1.226e-11 -10.283 -10.912 -0.629 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(273 K, 1000 atm) + + Amm(g) -9.96 -8.07 1.90 Amm + Anhydrite -1.75 -5.90 -4.15 CaSO4 + Aragonite -0.16 -7.54 -7.38 CaCO3 + Arcanite -4.95 -7.69 -2.74 K2SO4 + Calcite -0.05 -7.54 -7.50 CaCO3 + CH4(g) -142.91 -146.04 -3.14 CH4 + Chalcedony -0.21 -4.07 -3.86 SiO2 + Chrysotile -0.45 35.39 35.84 Mg3Si2O5(OH)4 + CO2(g) -3.27 -5.02 -1.75 CO2 + Dolomite 0.86 -14.33 -15.19 CaMg(CO3)2 + Epsomite -2.83 -5.20 -2.37 MgSO4:7H2O + Fe(OH)3(a) 1.86 5.75 3.89 Fe(OH)3 + FeS(ppt) -148.04 -152.03 -3.99 FeS + Goethite 6.05 5.75 -0.29 FeOOH + Gypsum -1.04 -5.92 -4.88 CaSO4:2H2O + H2(g) -42.10 -45.66 -3.56 H2 + H2O(g) -1.88 -0.01 1.88 H2O + H2S(g) -142.34 -150.75 -8.41 H2S + Halite -2.60 -0.89 1.71 NaCl + Hausmannite -4.22 62.88 67.09 Mn3O4 + Hematite 13.87 11.52 -2.35 Fe2O3 + Hexahydrite -3.16 -5.19 -2.04 MgSO4:6H2O + Jarosite-K -4.26 -16.08 -11.82 KFe3(SO4)2(OH)6 + Kieserite -3.37 -5.15 -1.79 MgSO4:H2O + Mackinawite -147.70 -152.03 -4.33 FeS + Manganite 3.08 27.97 24.89 MnOOH + Melanterite -15.18 -21.01 -5.83 FeSO4:7H2O + Mirabilite -1.39 -4.34 -2.95 Na2SO4:10H2O + N2(g) -7.70 -11.25 -3.55 N2 + O2(g) -7.66 -10.85 -3.19 O2 + Pyrite -241.45 -260.69 -19.25 FeS2 + Pyrochroite -7.82 6.93 14.75 Mn(OH)2 + Pyrolusite 4.03 49.00 44.96 MnO2:H2O + Quartz 0.32 -4.07 -4.39 SiO2 + Rhodochrosite -4.10 -14.37 -10.27 MnCO3 + Sepiolite 0.19 16.79 16.60 Mg2Si3O7.5OH:3H2O + Sepiolite(d) 0.79 16.79 16.00 Mg2Si3O7.5OH:3H2O + Siderite -12.70 -22.59 -9.89 FeCO3 + SiO2(a) -0.69 -4.07 -3.38 SiO2 + Sulfur -106.44 -101.33 5.11 S + Sylvite -3.51 -2.61 0.90 KCl + Talc 3.78 27.26 23.49 Mg3Si4O10(OH)2 + Thenardite -3.85 -4.25 -0.41 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. +Using pressure 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 1.724e-06 1.724e-06 + C 2.240e-03 2.240e-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 = 8.082 Charge balance + pe = 12.515 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 5°C) = 37116 + Density (g/cm³) = 1.07036 + Volume (L) = 0.96823 + Viscosity (mPa s) = 1.53703 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 6.530e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.406e-03 + Total CO2 (mol/kg) = 2.240e-03 + Temperature (°C) = 5.00 + Pressure (atm) = 1000.00 + Electrical balance (eq) = 7.936e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Iterations = 21 + Total H = 1.110148e+02 + Total O = 5.563028e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.169e-07 3.899e-07 -6.210 -6.409 -0.199 4.25 + H+ 1.076e-08 8.280e-09 -7.968 -8.082 -0.114 0.00 + H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 17.25 +Amm 1.724e-06 + AmmH+ 1.524e-06 8.959e-07 -5.817 -6.048 -0.231 19.80 + AmmHSO4- 1.898e-07 1.217e-07 -6.722 -6.915 -0.193 -0.57 + Amm 9.275e-09 1.078e-08 -8.033 -7.967 0.065 24.96 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -143.271 -143.206 0.065 34.88 +C(4) 2.240e-03 + HCO3- 1.559e-03 1.083e-03 -2.807 -2.965 -0.158 26.38 + MgHCO3+ 3.573e-04 2.326e-04 -3.447 -3.633 -0.186 8.08 + NaHCO3 1.049e-04 1.417e-04 -3.979 -3.849 0.131 32.15 + MgCO3 9.639e-05 1.120e-04 -4.016 -3.951 0.065 -10.77 + CO3-2 4.228e-05 9.857e-06 -4.374 -5.006 -0.632 3.67 + CaHCO3+ 3.753e-05 2.667e-05 -4.426 -4.574 -0.148 11.40 + CaCO3 3.150e-05 3.661e-05 -4.502 -4.436 0.065 -8.73 + CO2 9.407e-06 1.039e-05 -5.027 -4.983 0.043 33.38 + KHCO3 2.016e-06 2.045e-06 -5.695 -5.689 0.006 40.66 + MnCO3 2.102e-10 2.443e-10 -9.677 -9.612 0.065 (0) + MnHCO3+ 1.190e-10 8.135e-11 -9.924 -10.090 -0.165 (0) + (CO2)2 8.117e-13 9.434e-13 -12.091 -12.025 0.065 66.76 + FeHCO3+ 7.188e-19 5.466e-19 -18.143 -18.262 -0.119 (0) + FeCO3 3.801e-19 4.418e-19 -18.420 -18.355 0.065 (0) +Ca 1.066e-02 + Ca+2 9.570e-03 2.676e-03 -2.019 -2.573 -0.553 -11.67 + CaSO4 1.022e-03 1.188e-03 -2.990 -2.925 0.065 9.35 + CaHCO3+ 3.753e-05 2.667e-05 -4.426 -4.574 -0.148 11.40 + CaCO3 3.150e-05 3.661e-05 -4.502 -4.436 0.065 -8.73 + CaOH+ 8.829e-08 6.715e-08 -7.054 -7.173 -0.119 (0) + CaHSO4+ 1.011e-10 7.686e-11 -9.995 -10.114 -0.119 (0) +Cl 5.657e-01 + Cl- 5.657e-01 3.698e-01 -0.247 -0.432 -0.185 18.67 + MnCl+ 1.709e-09 1.168e-09 -8.767 -8.933 -0.165 -5.81 + HCl 1.426e-09 2.703e-09 -8.846 -8.568 0.278 (0) + MnCl3- 1.446e-11 9.882e-12 -10.840 -11.005 -0.165 46.70 + MnCl2 1.482e-12 1.723e-12 -11.829 -11.764 0.065 120.14 + FeCl2+ 2.123e-17 1.451e-17 -16.673 -16.838 -0.165 (0) + FeCl+2 9.013e-18 1.966e-18 -17.045 -17.706 -0.661 (0) + FeCl+ 2.417e-18 1.838e-18 -17.617 -17.736 -0.119 (0) + FeCl3 1.045e-18 1.214e-18 -17.981 -17.916 0.065 (0) +Fe(2) 1.628e-17 + Fe+2 1.258e-17 3.207e-18 -16.900 -17.494 -0.594 -16.02 + FeCl+ 2.417e-18 1.838e-18 -17.617 -17.736 -0.119 (0) + FeHCO3+ 7.188e-19 5.466e-19 -18.143 -18.262 -0.119 (0) + FeCO3 3.801e-19 4.418e-19 -18.420 -18.355 0.065 (0) + FeSO4 1.466e-19 1.704e-19 -18.834 -18.769 0.065 48.23 + FeOH+ 3.738e-20 2.554e-20 -19.427 -19.593 -0.165 (0) + Fe(OH)2 7.304e-24 8.489e-24 -23.136 -23.071 0.065 (0) + FeHSO4+ 1.001e-25 7.614e-26 -25.000 -25.118 -0.119 (0) + Fe(OH)3- 9.420e-26 6.438e-26 -25.026 -25.191 -0.165 (0) + Fe(HS)2 0.000e+00 0.000e+00 -287.805 -287.740 0.065 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -425.029 -425.148 -0.119 (0) +Fe(3) 3.711e-08 + Fe(OH)3 2.869e-08 3.335e-08 -7.542 -7.477 0.065 (0) + Fe(OH)4- 4.659e-09 3.237e-09 -8.332 -8.490 -0.158 (0) + Fe(OH)2+ 3.764e-09 2.615e-09 -8.424 -8.582 -0.158 (0) + FeOH+2 3.239e-13 7.068e-14 -12.490 -13.151 -0.661 (0) + FeCl2+ 2.123e-17 1.451e-17 -16.673 -16.838 -0.165 (0) + FeSO4+ 1.127e-17 7.703e-18 -16.948 -17.113 -0.165 (0) + FeCl+2 9.013e-18 1.966e-18 -17.045 -17.706 -0.661 (0) + Fe+3 1.618e-18 1.535e-19 -17.791 -18.814 -1.023 (0) + Fe(SO4)2- 1.499e-18 1.140e-18 -17.824 -17.943 -0.119 (0) + FeCl3 1.045e-18 1.214e-18 -17.981 -17.916 0.065 (0) + Fe2(OH)2+4 2.602e-23 3.261e-25 -22.585 -24.487 -1.902 (0) + FeHSO4+2 5.515e-25 1.845e-25 -24.258 -24.734 -0.476 (0) + Fe3(OH)4+5 1.207e-27 1.288e-30 -26.918 -29.890 -2.972 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.853 -44.788 0.065 28.28 +K 1.058e-02 + K+ 1.028e-02 6.647e-03 -1.988 -2.177 -0.189 11.89 + KSO4- 2.945e-04 2.723e-04 -3.531 -3.565 -0.034 33.98 + KHCO3 2.016e-06 2.045e-06 -5.695 -5.689 0.006 40.66 +Mg 5.507e-02 + Mg+2 4.840e-02 1.548e-02 -1.315 -1.810 -0.495 -13.42 + MgSO4 6.084e-03 8.219e-03 -2.216 -2.085 0.131 4.16 + MgHCO3+ 3.573e-04 2.326e-04 -3.447 -3.633 -0.186 8.08 + Mg(SO4)2-2 1.233e-04 3.829e-05 -3.909 -4.417 -0.508 51.01 + MgCO3 9.639e-05 1.120e-04 -4.016 -3.951 0.065 -10.77 + MgOH+ 1.573e-06 1.136e-06 -5.803 -5.945 -0.141 (0) +Mn(2) 3.773e-09 + MnCl+ 1.709e-09 1.168e-09 -8.767 -8.933 -0.165 -5.81 + Mn+2 1.681e-09 4.284e-10 -8.774 -9.368 -0.594 -10.92 + MnCO3 2.102e-10 2.443e-10 -9.677 -9.612 0.065 (0) + MnHCO3+ 1.190e-10 8.135e-11 -9.924 -10.090 -0.165 (0) + MnSO4 3.742e-11 4.349e-11 -10.427 -10.362 0.065 38.14 + MnCl3- 1.446e-11 9.882e-12 -10.840 -11.005 -0.165 46.70 + MnCl2 1.482e-12 1.723e-12 -11.829 -11.764 0.065 120.14 + MnOH+ 4.385e-13 2.997e-13 -12.358 -12.523 -0.165 (0) + Mn(OH)3- 9.854e-20 6.735e-20 -19.006 -19.172 -0.165 (0) + Mn(NO3)2 1.091e-20 1.269e-20 -19.962 -19.897 0.065 48.66 +Mn(3) 1.236e-23 + Mn+3 1.236e-23 1.172e-24 -22.908 -23.931 -1.023 (0) +N(0) 1.402e-11 + N2 7.012e-12 8.150e-12 -11.154 -11.089 0.065 29.29 +N(3) 1.273e-16 + NO2- 1.273e-16 7.779e-17 -15.895 -16.109 -0.214 24.43 +N(5) 4.847e-06 + NO3- 4.847e-06 2.962e-06 -5.314 -5.528 -0.214 27.35 + Mn(NO3)2 1.091e-20 1.269e-20 -19.962 -19.897 0.065 48.66 +Na 4.854e-01 + Na+ 4.661e-01 3.447e-01 -0.331 -0.463 -0.131 0.71 + NaSO4- 1.916e-02 1.337e-02 -1.717 -1.874 -0.156 21.16 + NaHCO3 1.049e-04 1.417e-04 -3.979 -3.849 0.131 32.15 + NaOH 1.437e-17 1.670e-17 -16.843 -16.777 0.065 (0) +O(0) 3.505e-11 + O2 1.752e-11 2.037e-11 -10.756 -10.691 0.065 27.99 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -139.639 -139.838 -0.199 20.65 + H2S 0.000e+00 0.000e+00 -140.775 -140.709 0.065 22.99 + S-2 0.000e+00 0.000e+00 -144.258 -144.919 -0.661 (0) + (H2S)2 0.000e+00 0.000e+00 -283.364 -283.299 0.065 64.31 + Fe(HS)2 0.000e+00 0.000e+00 -287.805 -287.740 0.065 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -425.029 -425.148 -0.119 (0) +S(6) 2.926e-02 + NaSO4- 1.916e-02 1.337e-02 -1.717 -1.874 -0.156 21.16 + MgSO4 6.084e-03 8.219e-03 -2.216 -2.085 0.131 4.16 + SO4-2 2.445e-03 5.024e-04 -2.612 -3.299 -0.687 61.32 + CaSO4 1.022e-03 1.188e-03 -2.990 -2.925 0.065 9.35 + KSO4- 2.945e-04 2.723e-04 -3.531 -3.565 -0.034 33.98 + Mg(SO4)2-2 1.233e-04 3.829e-05 -3.909 -4.417 -0.508 51.01 + AmmHSO4- 1.898e-07 1.217e-07 -6.722 -6.915 -0.193 -0.57 + HSO4- 9.971e-10 7.584e-10 -9.001 -9.120 -0.119 37.88 + CaHSO4+ 1.011e-10 7.686e-11 -9.995 -10.114 -0.119 (0) + MnSO4 3.742e-11 4.349e-11 -10.427 -10.362 0.065 38.14 + FeSO4+ 1.127e-17 7.703e-18 -16.948 -17.113 -0.165 (0) + Fe(SO4)2- 1.499e-18 1.140e-18 -17.824 -17.943 -0.119 (0) + FeSO4 1.466e-19 1.704e-19 -18.834 -18.769 0.065 48.23 + FeHSO4+2 5.515e-25 1.845e-25 -24.258 -24.734 -0.476 (0) + FeHSO4+ 1.001e-25 7.614e-26 -25.000 -25.118 -0.119 (0) +Si 7.382e-05 + H4SiO4 7.068e-05 8.215e-05 -4.151 -4.085 0.065 56.12 + H3SiO4- 3.145e-06 2.047e-06 -5.502 -5.689 -0.186 30.24 + H2SiO4-2 6.240e-11 1.455e-11 -10.205 -10.837 -0.632 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(278 K, 1000 atm) + + Amm(g) -9.74 -7.97 1.77 Amm + Anhydrite -1.73 -5.87 -4.14 CaSO4 + Aragonite -0.14 -7.58 -7.44 CaCO3 + Arcanite -5.08 -7.65 -2.58 K2SO4 + Calcite -0.04 -7.58 -7.54 CaCO3 + CH4(g) -139.99 -143.21 -3.22 CH4 + Chalcedony -0.30 -4.07 -3.77 SiO2 + Chrysotile -0.30 34.88 35.18 Mg3Si2O5(OH)4 + CO2(g) -3.16 -4.98 -1.83 CO2 + Dolomite 0.88 -14.40 -15.28 CaMg(CO3)2 + Epsomite -2.89 -5.17 -2.27 MgSO4:7H2O + Fe(OH)3(a) 1.50 5.41 3.91 Fe(OH)3 + FeS(ppt) -145.25 -149.25 -4.00 FeS + Goethite 5.91 5.42 -0.50 FeOOH + Gypsum -1.08 -5.89 -4.81 CaSO4:2H2O + H2(g) -41.22 -44.79 -3.57 H2 + H2O(g) -1.74 -0.01 1.73 H2O + H2S(g) -139.53 -147.92 -8.39 H2S + Halite -2.59 -0.89 1.70 NaCl + Hausmannite -4.10 61.55 65.65 Mn3O4 + Hematite 13.63 10.84 -2.79 Fe2O3 + Hexahydrite -3.20 -5.16 -1.96 MgSO4:6H2O + Jarosite-K -4.69 -16.78 -12.09 KFe3(SO4)2(OH)6 + Kieserite -3.50 -5.12 -1.62 MgSO4:H2O + Mackinawite -144.90 -149.25 -4.35 FeS + Manganite 2.48 27.38 24.89 MnOOH + Melanterite -15.21 -20.85 -5.64 FeSO4:7H2O + Mirabilite -1.70 -4.31 -2.61 Na2SO4:10H2O + N2(g) -7.51 -11.09 -3.58 N2 + O2(g) -7.44 -10.69 -3.25 O2 + Pyrite -236.87 -255.98 -19.11 FeS2 + Pyrochroite -7.97 6.78 14.75 Mn(OH)2 + Pyrolusite 3.93 47.96 44.04 MnO2:H2O + Quartz 0.21 -4.07 -4.28 SiO2 + Rhodochrosite -4.05 -14.37 -10.33 MnCO3 + Sepiolite -0.08 16.46 16.53 Mg2Si3O7.5OH:3H2O + Sepiolite(d) 0.32 16.46 16.13 Mg2Si3O7.5OH:3H2O + Siderite -12.53 -22.50 -9.97 FeCO3 + SiO2(a) -0.77 -4.07 -3.30 SiO2 + Sulfur -104.46 -99.52 4.95 S + Sylvite -3.53 -2.61 0.92 KCl + Talc 3.80 26.75 22.95 Mg3Si4O10(OH)2 + Thenardite -3.83 -4.22 -0.39 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. +Using pressure 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 1.724e-06 1.724e-06 + C 2.240e-03 2.240e-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 = 8.003 Charge balance + pe = 12.165 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 10°C) = 41592 + Density (g/cm³) = 1.06880 + Volume (L) = 0.96964 + Viscosity (mPa s) = 1.34965 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 6.537e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.406e-03 + Total CO2 (mol/kg) = 2.240e-03 + Temperature (°C) = 10.00 + Pressure (atm) = 1000.00 + Electrical balance (eq) = 7.936e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Iterations = 20 + Total H = 1.110148e+02 + Total O = 5.563028e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 8.544e-07 5.385e-07 -6.068 -6.269 -0.200 2.94 + H+ 1.291e-08 9.921e-09 -7.889 -8.003 -0.114 0.00 + H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 17.27 +Amm 1.724e-06 + AmmH+ 1.544e-06 9.041e-07 -5.811 -6.044 -0.232 19.86 + AmmHSO4- 1.682e-07 1.076e-07 -6.774 -6.968 -0.194 3.33 + Amm 1.159e-08 1.348e-08 -7.936 -7.870 0.065 25.23 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -140.535 -140.469 0.065 35.33 +C(4) 2.240e-03 + HCO3- 1.534e-03 1.063e-03 -2.814 -2.973 -0.159 27.04 + MgHCO3+ 3.532e-04 2.293e-04 -3.452 -3.640 -0.188 8.16 + NaHCO3 1.266e-04 1.710e-04 -3.898 -3.767 0.131 32.13 + MgCO3 9.944e-05 1.156e-04 -4.002 -3.937 0.065 -10.98 + CaHCO3+ 4.388e-05 3.111e-05 -4.358 -4.507 -0.149 11.54 + CO3-2 3.973e-05 9.181e-06 -4.401 -5.037 -0.636 4.52 + CaCO3 3.108e-05 3.613e-05 -4.508 -4.442 0.065 -8.91 + CO2 1.019e-05 1.125e-05 -4.992 -4.949 0.043 33.54 + KHCO3 2.236e-06 2.267e-06 -5.651 -5.644 0.006 40.68 + MnCO3 2.130e-10 2.476e-10 -9.672 -9.606 0.065 (0) + MnHCO3+ 1.243e-10 8.477e-11 -9.905 -10.072 -0.166 (0) + (CO2)2 1.165e-12 1.354e-12 -11.934 -11.868 0.065 67.08 + FeHCO3+ 9.462e-19 7.183e-19 -18.024 -18.144 -0.120 (0) + FeCO3 4.859e-19 5.648e-19 -18.313 -18.248 0.065 (0) +Ca 1.066e-02 + Ca+2 9.601e-03 2.661e-03 -2.018 -2.575 -0.557 -11.59 + CaSO4 9.846e-04 1.145e-03 -3.007 -2.941 0.065 9.46 + CaHCO3+ 4.388e-05 3.111e-05 -4.358 -4.507 -0.149 11.54 + CaCO3 3.108e-05 3.613e-05 -4.508 -4.442 0.065 -8.91 + CaOH+ 7.341e-08 5.573e-08 -7.134 -7.254 -0.120 (0) + CaHSO4+ 1.224e-10 9.294e-11 -9.912 -10.032 -0.120 (0) +Cl 5.657e-01 + Cl- 5.657e-01 3.688e-01 -0.247 -0.433 -0.186 18.86 + HCl 1.640e-09 3.112e-09 -8.785 -8.507 0.278 (0) + MnCl+ 1.606e-09 1.095e-09 -8.794 -8.960 -0.166 -3.43 + MnCl3- 1.537e-11 1.048e-11 -10.813 -10.980 -0.166 46.75 + MnCl2 2.686e-12 3.122e-12 -11.571 -11.506 0.065 109.25 + FeCl2+ 1.691e-17 1.153e-17 -16.772 -16.938 -0.166 (0) + FeCl+2 8.722e-18 1.886e-18 -17.059 -17.725 -0.665 (0) + FeCl+ 3.186e-18 2.419e-18 -17.497 -17.616 -0.120 (0) + FeCl3 8.229e-19 9.566e-19 -18.085 -18.019 0.065 (0) +Fe(2) 2.137e-17 + Fe+2 1.639e-17 4.142e-18 -16.786 -17.383 -0.597 -15.67 + FeCl+ 3.186e-18 2.419e-18 -17.497 -17.616 -0.120 (0) + FeHCO3+ 9.462e-19 7.183e-19 -18.024 -18.144 -0.120 (0) + FeCO3 4.859e-19 5.648e-19 -18.313 -18.248 0.065 (0) + FeSO4 3.056e-19 3.552e-19 -18.515 -18.450 0.065 38.92 + FeOH+ 6.249e-20 4.261e-20 -19.204 -19.370 -0.166 (0) + Fe(OH)2 1.640e-23 1.907e-23 -22.785 -22.720 0.065 (0) + Fe(OH)3- 1.848e-25 1.260e-25 -24.733 -24.900 -0.166 (0) + FeHSO4+ 1.599e-25 1.214e-25 -24.796 -24.916 -0.120 (0) + Fe(HS)2 0.000e+00 0.000e+00 -282.381 -282.316 0.065 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -416.954 -417.074 -0.120 (0) +Fe(3) 3.711e-08 + Fe(OH)3 2.870e-08 3.336e-08 -7.542 -7.477 0.065 (0) + Fe(OH)4- 4.832e-09 3.350e-09 -8.316 -8.475 -0.159 (0) + Fe(OH)2+ 3.580e-09 2.482e-09 -8.446 -8.605 -0.159 (0) + FeOH+2 3.039e-13 6.570e-14 -12.517 -13.182 -0.665 (0) + FeCl2+ 1.691e-17 1.153e-17 -16.772 -16.938 -0.166 (0) + FeSO4+ 9.473e-18 6.459e-18 -17.024 -17.190 -0.166 (0) + FeCl+2 8.722e-18 1.886e-18 -17.059 -17.725 -0.665 (0) + Fe+3 1.326e-18 1.242e-19 -17.877 -18.906 -1.029 (0) + Fe(SO4)2- 1.178e-18 8.942e-19 -17.929 -18.049 -0.120 (0) + FeCl3 8.229e-19 9.566e-19 -18.085 -18.019 0.065 (0) + Fe2(OH)2+4 1.832e-23 2.232e-25 -22.737 -24.651 -1.914 (0) + FeHSO4+2 5.397e-25 1.793e-25 -24.268 -24.746 -0.479 (0) + Fe3(OH)4+5 4.872e-28 4.970e-31 -27.312 -30.304 -2.991 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.012 -43.947 0.065 28.27 +K 1.058e-02 + K+ 1.030e-02 6.638e-03 -1.987 -2.178 -0.191 11.93 + KSO4- 2.787e-04 2.572e-04 -3.555 -3.590 -0.035 33.67 + KHCO3 2.236e-06 2.267e-06 -5.651 -5.644 0.006 40.68 +Mg 5.507e-02 + Mg+2 4.862e-02 1.542e-02 -1.313 -1.812 -0.499 -13.77 + MgSO4 5.886e-03 7.954e-03 -2.230 -2.099 0.131 5.78 + MgHCO3+ 3.532e-04 2.293e-04 -3.452 -3.640 -0.188 8.16 + Mg(SO4)2-2 1.032e-04 3.180e-05 -3.986 -4.498 -0.511 52.47 + MgCO3 9.944e-05 1.156e-04 -4.002 -3.937 0.065 -10.98 + MgOH+ 2.144e-06 1.546e-06 -5.669 -5.811 -0.142 (0) +Mn(2) 3.773e-09 + Mn+2 1.761e-09 4.452e-10 -8.754 -9.351 -0.597 -10.82 + MnCl+ 1.606e-09 1.095e-09 -8.794 -8.960 -0.166 -3.43 + MnCO3 2.130e-10 2.476e-10 -9.672 -9.606 0.065 (0) + MnHCO3+ 1.243e-10 8.477e-11 -9.905 -10.072 -0.166 (0) + MnSO4 4.939e-11 5.741e-11 -10.306 -10.241 0.065 34.00 + MnCl3- 1.537e-11 1.048e-11 -10.813 -10.980 -0.166 46.75 + MnCl2 2.686e-12 3.122e-12 -11.571 -11.506 0.065 109.25 + MnOH+ 6.042e-13 4.120e-13 -12.219 -12.385 -0.166 (0) + Mn(OH)3- 5.823e-20 3.971e-20 -19.235 -19.401 -0.166 (0) + Mn(NO3)2 1.302e-20 1.514e-20 -19.885 -19.820 0.065 46.40 +Mn(3) 1.345e-23 + Mn+3 1.345e-23 1.259e-24 -22.871 -23.900 -1.029 (0) +N(0) 1.978e-11 + N2 9.888e-12 1.149e-11 -11.005 -10.940 0.065 29.29 +N(3) 2.306e-16 + NO2- 2.306e-16 1.405e-16 -15.637 -15.852 -0.215 24.78 +N(5) 4.847e-06 + NO3- 4.847e-06 2.953e-06 -5.314 -5.530 -0.215 27.96 + Mn(NO3)2 1.302e-20 1.514e-20 -19.885 -19.820 0.065 46.40 +Na 4.854e-01 + Na+ 4.660e-01 3.438e-01 -0.332 -0.464 -0.132 1.06 + NaSO4- 1.928e-02 1.342e-02 -1.715 -1.872 -0.157 21.37 + NaHCO3 1.266e-04 1.710e-04 -3.898 -3.767 0.131 32.13 + NaOH 1.891e-17 2.199e-17 -16.723 -16.658 0.065 (0) +O(0) 4.944e-11 + O2 2.472e-11 2.873e-11 -10.607 -10.542 0.065 28.40 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -136.986 -137.187 -0.200 20.97 + H2S 0.000e+00 0.000e+00 -138.156 -138.090 0.065 24.53 + S-2 0.000e+00 0.000e+00 -141.514 -142.180 -0.665 (0) + (H2S)2 0.000e+00 0.000e+00 -277.990 -277.925 0.065 64.21 + Fe(HS)2 0.000e+00 0.000e+00 -282.381 -282.316 0.065 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -416.954 -417.074 -0.120 (0) +S(6) 2.926e-02 + NaSO4- 1.928e-02 1.342e-02 -1.715 -1.872 -0.157 21.37 + MgSO4 5.886e-03 7.954e-03 -2.230 -2.099 0.131 5.78 + SO4-2 2.625e-03 5.344e-04 -2.581 -3.272 -0.691 58.92 + CaSO4 9.846e-04 1.145e-03 -3.007 -2.941 0.065 9.46 + KSO4- 2.787e-04 2.572e-04 -3.555 -3.590 -0.035 33.67 + Mg(SO4)2-2 1.032e-04 3.180e-05 -3.986 -4.498 -0.511 52.47 + AmmHSO4- 1.682e-07 1.076e-07 -6.774 -6.968 -0.194 3.33 + HSO4- 1.211e-09 9.197e-10 -8.917 -9.036 -0.120 38.34 + CaHSO4+ 1.224e-10 9.294e-11 -9.912 -10.032 -0.120 (0) + MnSO4 4.939e-11 5.741e-11 -10.306 -10.241 0.065 34.00 + FeSO4+ 9.473e-18 6.459e-18 -17.024 -17.190 -0.166 (0) + Fe(SO4)2- 1.178e-18 8.942e-19 -17.929 -18.049 -0.120 (0) + FeSO4 3.056e-19 3.552e-19 -18.515 -18.450 0.065 38.92 + FeHSO4+2 5.397e-25 1.793e-25 -24.268 -24.746 -0.479 (0) + FeHSO4+ 1.599e-25 1.214e-25 -24.796 -24.916 -0.120 (0) +Si 7.382e-05 + H4SiO4 7.075e-05 8.225e-05 -4.150 -4.085 0.065 55.16 + H3SiO4- 3.069e-06 1.992e-06 -5.513 -5.701 -0.188 30.39 + H2SiO4-2 7.499e-11 1.733e-11 -10.125 -10.761 -0.636 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(283 K, 1000 atm) + + Amm(g) -9.53 -7.87 1.66 Amm + Anhydrite -1.70 -5.85 -4.14 CaSO4 + Aragonite -0.12 -7.61 -7.49 CaCO3 + Arcanite -5.20 -7.63 -2.43 K2SO4 + Calcite -0.03 -7.61 -7.58 CaCO3 + CH4(g) -137.18 -140.47 -3.29 CH4 + Chalcedony -0.38 -4.07 -3.69 SiO2 + Chrysotile -0.13 34.41 34.53 Mg3Si2O5(OH)4 + CO2(g) -3.05 -4.95 -1.90 CO2 + Dolomite 0.91 -14.46 -15.37 CaMg(CO3)2 + Epsomite -2.96 -5.14 -2.19 MgSO4:7H2O + Fe(OH)3(a) 1.16 5.08 3.92 Fe(OH)3 + FeS(ppt) -142.55 -146.57 -4.01 FeS + Goethite 5.78 5.09 -0.69 FeOOH + Gypsum -1.12 -5.86 -4.75 CaSO4:2H2O + H2(g) -40.36 -43.95 -3.58 H2 + H2O(g) -1.60 -0.01 1.59 H2O + H2S(g) -136.82 -145.19 -8.37 H2S + Halite -2.59 -0.90 1.69 NaCl + Hausmannite -3.98 60.27 64.25 Mn3O4 + Hematite 13.39 10.18 -3.21 Fe2O3 + Hexahydrite -3.23 -5.13 -1.90 MgSO4:6H2O + Jarosite-K -5.12 -17.47 -12.35 KFe3(SO4)2(OH)6 + Kieserite -3.62 -5.09 -1.47 MgSO4:H2O + Mackinawite -142.20 -146.57 -4.37 FeS + Manganite 1.91 26.81 24.90 MnOOH + Melanterite -15.24 -20.71 -5.47 FeSO4:7H2O + Mirabilite -1.99 -4.28 -2.30 Na2SO4:10H2O + N2(g) -7.32 -10.94 -3.62 N2 + O2(g) -7.25 -10.54 -3.30 O2 + Pyrite -232.45 -251.42 -18.97 FeS2 + Pyrochroite -8.12 6.64 14.76 Mn(OH)2 + Pyrolusite 3.82 46.97 43.14 MnO2:H2O + Quartz 0.11 -4.07 -4.17 SiO2 + Rhodochrosite -4.01 -14.39 -10.38 MnCO3 + Sepiolite -0.31 16.14 16.45 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -0.11 16.14 16.25 Mg2Si3O7.5OH:3H2O + Siderite -12.38 -22.42 -10.04 FeCO3 + SiO2(a) -0.84 -4.07 -3.23 SiO2 + Sulfur -102.55 -97.75 4.79 S + Sylvite -3.56 -2.61 0.95 KCl + Talc 3.86 26.28 22.42 Mg3Si4O10(OH)2 + Thenardite -3.82 -4.20 -0.38 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. +Using pressure 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 1.724e-06 1.724e-06 + C 2.240e-03 2.240e-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 = 7.931 Charge balance + pe = 11.823 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 15°C) = 46168 + Density (g/cm³) = 1.06710 + Volume (L) = 0.97118 + Viscosity (mPa s) = 1.19655 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 6.543e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.406e-03 + Total CO2 (mol/kg) = 2.240e-03 + Temperature (°C) = 15.00 + Pressure (atm) = 1000.00 + Electrical balance (eq) = 7.936e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Iterations = 21 + Total H = 1.110148e+02 + Total O = 5.563028e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.162e-06 7.299e-07 -5.935 -6.137 -0.202 1.82 + H+ 1.527e-08 1.172e-08 -7.816 -7.931 -0.115 0.00 + H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 17.29 +Amm 1.724e-06 + AmmH+ 1.555e-06 9.073e-07 -5.808 -6.042 -0.234 19.90 + AmmHSO4- 1.544e-07 9.859e-08 -6.811 -7.006 -0.195 6.43 + Amm 1.445e-08 1.679e-08 -7.840 -7.775 0.065 25.45 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -137.896 -137.831 0.065 35.72 +C(4) 2.240e-03 + HCO3- 1.508e-03 1.043e-03 -2.822 -2.982 -0.160 27.59 + MgHCO3+ 3.491e-04 2.260e-04 -3.457 -3.646 -0.189 8.23 + NaHCO3 1.503e-04 2.031e-04 -3.823 -3.692 0.131 32.10 + MgCO3 1.015e-04 1.180e-04 -3.994 -3.928 0.065 -11.15 + CaHCO3+ 4.954e-05 3.506e-05 -4.305 -4.455 -0.150 11.66 + CO3-2 3.737e-05 8.558e-06 -4.427 -5.068 -0.640 5.17 + CaCO3 3.118e-05 3.625e-05 -4.506 -4.441 0.065 -9.05 + CO2 1.101e-05 1.216e-05 -4.958 -4.915 0.043 33.69 + KHCO3 2.452e-06 2.487e-06 -5.611 -5.604 0.006 40.70 + MnCO3 2.116e-10 2.460e-10 -9.674 -9.609 0.065 (0) + MnHCO3+ 1.275e-10 8.673e-11 -9.894 -10.062 -0.167 (0) + (CO2)2 1.646e-12 1.914e-12 -11.784 -11.718 0.065 67.39 + FeHCO3+ 1.207e-18 9.145e-19 -17.918 -18.039 -0.120 (0) + FeCO3 6.005e-19 6.982e-19 -18.221 -18.156 0.065 (0) +Ca 1.066e-02 + Ca+2 9.628e-03 2.644e-03 -2.016 -2.578 -0.561 -11.53 + CaSO4 9.517e-04 1.106e-03 -3.021 -2.956 0.065 9.55 + CaHCO3+ 4.954e-05 3.506e-05 -4.305 -4.455 -0.150 11.66 + CaCO3 3.118e-05 3.625e-05 -4.506 -4.441 0.065 -9.05 + CaOH+ 6.182e-08 4.684e-08 -7.209 -7.329 -0.120 (0) + CaHSO4+ 1.476e-10 1.119e-10 -9.831 -9.951 -0.120 (0) +Cl 5.657e-01 + Cl- 5.657e-01 3.677e-01 -0.247 -0.435 -0.187 19.01 + HCl 1.857e-09 3.525e-09 -8.731 -8.453 0.278 (0) + MnCl+ 1.523e-09 1.036e-09 -8.817 -8.985 -0.167 -1.49 + MnCl3- 1.605e-11 1.092e-11 -10.795 -10.962 -0.167 46.78 + MnCl2 4.353e-12 5.061e-12 -11.361 -11.296 0.065 100.17 + FeCl2+ 1.317e-17 8.962e-18 -16.880 -17.048 -0.167 (0) + FeCl+2 8.223e-18 1.761e-18 -17.085 -17.754 -0.669 (0) + FeCl+ 4.087e-18 3.097e-18 -17.389 -17.509 -0.120 (0) + FeCl3 6.327e-19 7.356e-19 -18.199 -18.133 0.065 (0) +Fe(2) 2.745e-17 + Fe+2 2.088e-17 5.234e-18 -16.680 -17.281 -0.601 -15.38 + FeCl+ 4.087e-18 3.097e-18 -17.389 -17.509 -0.120 (0) + FeHCO3+ 1.207e-18 9.145e-19 -17.918 -18.039 -0.120 (0) + FeCO3 6.005e-19 6.982e-19 -18.221 -18.156 0.065 (0) + FeSO4 5.748e-19 6.683e-19 -18.240 -18.175 0.065 31.17 + FeOH+ 1.019e-19 6.934e-20 -18.992 -19.159 -0.167 (0) + Fe(OH)2 3.587e-23 4.170e-23 -22.445 -22.380 0.065 (0) + Fe(OH)3- 3.576e-25 2.432e-25 -24.447 -24.614 -0.167 (0) + FeHSO4+ 2.485e-25 1.883e-25 -24.605 -24.725 -0.120 (0) + Fe(HS)2 0.000e+00 0.000e+00 -277.142 -277.077 0.065 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -409.151 -409.271 -0.120 (0) +Fe(3) 3.711e-08 + Fe(OH)3 2.869e-08 3.336e-08 -7.542 -7.477 0.065 (0) + Fe(OH)4- 5.042e-09 3.488e-09 -8.297 -8.457 -0.160 (0) + Fe(OH)2+ 3.381e-09 2.339e-09 -8.471 -8.631 -0.160 (0) + FeOH+2 2.810e-13 6.017e-14 -12.551 -13.221 -0.669 (0) + FeCl2+ 1.317e-17 8.962e-18 -16.880 -17.048 -0.167 (0) + FeCl+2 8.223e-18 1.761e-18 -17.085 -17.754 -0.669 (0) + FeSO4+ 7.835e-18 5.330e-18 -17.106 -17.273 -0.167 (0) + Fe+3 1.068e-18 9.861e-20 -17.971 -19.006 -1.035 (0) + Fe(SO4)2- 9.161e-19 6.941e-19 -18.038 -18.159 -0.120 (0) + FeCl3 6.327e-19 7.356e-19 -18.199 -18.133 0.065 (0) + Fe2(OH)2+4 1.265e-23 1.495e-25 -22.898 -24.825 -1.928 (0) + FeHSO4+2 5.176e-25 1.706e-25 -24.286 -24.768 -0.482 (0) + Fe3(OH)4+5 1.951e-28 1.897e-31 -27.710 -30.722 -3.012 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -43.199 -43.133 0.065 28.27 +K 1.058e-02 + K+ 1.031e-02 6.626e-03 -1.987 -2.179 -0.192 11.97 + KSO4- 2.657e-04 2.447e-04 -3.576 -3.611 -0.036 33.45 + KHCO3 2.452e-06 2.487e-06 -5.611 -5.604 0.006 40.70 +Mg 5.507e-02 + Mg+2 4.872e-02 1.532e-02 -1.312 -1.815 -0.502 -14.07 + MgSO4 5.806e-03 7.847e-03 -2.236 -2.105 0.131 7.11 + MgHCO3+ 3.491e-04 2.260e-04 -3.457 -3.646 -0.189 8.23 + MgCO3 1.015e-04 1.180e-04 -3.994 -3.928 0.065 -11.15 + Mg(SO4)2-2 8.807e-05 2.694e-05 -4.055 -4.570 -0.514 53.86 + MgOH+ 2.913e-06 2.096e-06 -5.536 -5.679 -0.143 (0) +Mn(2) 3.773e-09 + Mn+2 1.828e-09 4.581e-10 -8.738 -9.339 -0.601 -10.75 + MnCl+ 1.523e-09 1.036e-09 -8.817 -8.985 -0.167 -1.49 + MnCO3 2.116e-10 2.460e-10 -9.674 -9.609 0.065 (0) + MnHCO3+ 1.275e-10 8.673e-11 -9.894 -10.062 -0.167 (0) + MnSO4 6.230e-11 7.243e-11 -10.206 -10.140 0.065 30.54 + MnCl3- 1.605e-11 1.092e-11 -10.795 -10.962 -0.167 46.78 + MnCl2 4.353e-12 5.061e-12 -11.361 -11.296 0.065 100.17 + MnOH+ 8.217e-13 5.590e-13 -12.085 -12.253 -0.167 (0) + Mn(OH)3- 3.557e-20 2.420e-20 -19.449 -19.616 -0.167 (0) + Mn(NO3)2 1.491e-20 1.734e-20 -19.826 -19.761 0.065 44.51 +Mn(3) 1.431e-23 + Mn+3 1.431e-23 1.321e-24 -22.844 -23.879 -1.035 (0) +N(0) 2.741e-11 + N2 1.371e-11 1.593e-11 -10.863 -10.798 0.065 29.29 +N(3) 4.101e-16 + NO2- 4.101e-16 2.490e-16 -15.387 -15.604 -0.217 25.05 +N(5) 4.847e-06 + NO3- 4.847e-06 2.943e-06 -5.314 -5.531 -0.217 28.45 + Mn(NO3)2 1.491e-20 1.734e-20 -19.826 -19.761 0.065 44.51 +Na 4.854e-01 + Na+ 4.660e-01 3.429e-01 -0.332 -0.465 -0.133 1.35 + NaSO4- 1.927e-02 1.338e-02 -1.715 -1.873 -0.158 21.54 + NaHCO3 1.503e-04 2.031e-04 -3.823 -3.692 0.131 32.10 + NaOH 2.462e-17 2.862e-17 -16.609 -16.543 0.065 (0) +O(0) 6.853e-11 + O2 3.426e-11 3.983e-11 -10.465 -10.400 0.065 28.74 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -134.419 -134.621 -0.202 21.23 + H2S 0.000e+00 0.000e+00 -135.617 -135.552 0.065 25.81 + S-2 0.000e+00 0.000e+00 -138.857 -139.526 -0.669 (0) + (H2S)2 0.000e+00 0.000e+00 -272.794 -272.728 0.065 64.10 + Fe(HS)2 0.000e+00 0.000e+00 -277.142 -277.077 0.065 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -409.151 -409.271 -0.120 (0) +S(6) 2.926e-02 + NaSO4- 1.927e-02 1.338e-02 -1.715 -1.873 -0.158 21.54 + MgSO4 5.806e-03 7.847e-03 -2.236 -2.105 0.131 7.11 + SO4-2 2.791e-03 5.627e-04 -2.554 -3.250 -0.695 56.79 + CaSO4 9.517e-04 1.106e-03 -3.021 -2.956 0.065 9.55 + KSO4- 2.657e-04 2.447e-04 -3.576 -3.611 -0.036 33.45 + Mg(SO4)2-2 8.807e-05 2.694e-05 -4.055 -4.570 -0.514 53.86 + AmmHSO4- 1.544e-07 9.859e-08 -6.811 -7.006 -0.195 6.43 + HSO4- 1.473e-09 1.117e-09 -8.832 -8.952 -0.120 38.71 + CaHSO4+ 1.476e-10 1.119e-10 -9.831 -9.951 -0.120 (0) + MnSO4 6.230e-11 7.243e-11 -10.206 -10.140 0.065 30.54 + FeSO4+ 7.835e-18 5.330e-18 -17.106 -17.273 -0.167 (0) + Fe(SO4)2- 9.161e-19 6.941e-19 -18.038 -18.159 -0.120 (0) + FeSO4 5.748e-19 6.683e-19 -18.240 -18.175 0.065 31.17 + FeHSO4+2 5.176e-25 1.706e-25 -24.286 -24.768 -0.482 (0) + FeHSO4+ 2.485e-25 1.883e-25 -24.605 -24.725 -0.120 (0) +Si 7.382e-05 + H4SiO4 7.080e-05 8.231e-05 -4.150 -4.085 0.065 54.37 + H3SiO4- 3.025e-06 1.958e-06 -5.519 -5.708 -0.189 30.50 + H2SiO4-2 9.021e-11 2.066e-11 -10.045 -10.685 -0.640 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(288 K, 1000 atm) + + Amm(g) -9.32 -7.77 1.55 Amm + Anhydrite -1.67 -5.83 -4.16 CaSO4 + Aragonite -0.11 -7.65 -7.54 CaCO3 + Arcanite -5.30 -7.61 -2.30 K2SO4 + Calcite -0.02 -7.65 -7.63 CaCO3 + CH4(g) -134.48 -137.83 -3.35 CH4 + Chalcedony -0.46 -4.07 -3.61 SiO2 + Chrysotile 0.07 33.97 33.90 Mg3Si2O5(OH)4 + CO2(g) -2.96 -4.91 -1.96 CO2 + Dolomite 0.94 -14.53 -15.47 CaMg(CO3)2 + Epsomite -3.02 -5.12 -2.11 MgSO4:7H2O + Fe(OH)3(a) 0.82 4.76 3.94 Fe(OH)3 + FeS(ppt) -139.95 -143.97 -4.02 FeS + Goethite 5.65 4.77 -0.88 FeOOH + Gypsum -1.15 -5.84 -4.70 CaSO4:2H2O + H2(g) -39.54 -43.13 -3.59 H2 + H2O(g) -1.46 -0.01 1.45 H2O + H2S(g) -134.20 -142.55 -8.35 H2S + Halite -2.58 -0.90 1.69 NaCl + Hausmannite -3.87 59.05 62.91 Mn3O4 + Hematite 13.17 9.55 -3.62 Fe2O3 + Hexahydrite -3.27 -5.12 -1.85 MgSO4:6H2O + Jarosite-K -5.54 -18.16 -12.62 KFe3(SO4)2(OH)6 + Kieserite -3.71 -5.07 -1.36 MgSO4:H2O + Mackinawite -139.59 -143.97 -4.38 FeS + Manganite 1.36 26.26 24.90 MnOOH + Melanterite -15.27 -20.59 -5.32 FeSO4:7H2O + Mirabilite -2.26 -4.26 -2.01 Na2SO4:10H2O + N2(g) -7.15 -10.80 -3.65 N2 + O2(g) -7.06 -10.40 -3.34 O2 + Pyrite -228.18 -247.01 -18.83 FeS2 + Pyrochroite -8.26 6.51 14.76 Mn(OH)2 + Pyrolusite 3.73 46.01 42.28 MnO2:H2O + Quartz 0.01 -4.07 -4.08 SiO2 + Rhodochrosite -3.99 -14.41 -10.42 MnCO3 + Sepiolite -0.51 15.85 16.35 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -0.50 15.85 16.34 Mg2Si3O7.5OH:3H2O + Siderite -12.24 -22.35 -10.10 FeCO3 + SiO2(a) -0.91 -4.07 -3.16 SiO2 + Sulfur -100.69 -96.04 4.65 S + Sylvite -3.58 -2.61 0.97 KCl + Talc 3.95 25.84 21.89 Mg3Si4O10(OH)2 + Thenardite -3.81 -4.18 -0.37 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. +Using pressure 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 1.724e-06 1.724e-06 + C 2.240e-03 2.240e-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 = 7.865 Charge balance + pe = 11.489 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 20°C) = 50830 + Density (g/cm³) = 1.06527 + Volume (L) = 0.97286 + Viscosity (mPa s) = 1.06967 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 6.546e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.406e-03 + Total CO2 (mol/kg) = 2.240e-03 + Temperature (°C) = 20.00 + Pressure (atm) = 1000.00 + Electrical balance (eq) = 7.936e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Iterations = 17 + Total H = 1.110148e+02 + Total O = 5.563028e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.554e-06 9.733e-07 -5.809 -6.012 -0.203 0.87 + H+ 1.783e-08 1.366e-08 -7.749 -7.865 -0.116 0.00 + H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 17.32 +Amm 1.724e-06 + AmmH+ 1.560e-06 9.071e-07 -5.807 -6.042 -0.235 19.94 + AmmHSO4- 1.456e-07 9.276e-08 -6.837 -7.033 -0.196 8.94 + Amm 1.795e-08 2.087e-08 -7.746 -7.680 0.065 25.61 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -135.351 -135.285 0.065 36.06 +C(4) 2.240e-03 + HCO3- 1.480e-03 1.022e-03 -2.830 -2.991 -0.161 28.05 + MgHCO3+ 3.453e-04 2.229e-04 -3.462 -3.652 -0.190 8.28 + NaHCO3 1.761e-04 2.381e-04 -3.754 -3.623 0.131 32.07 + MgCO3 1.026e-04 1.193e-04 -3.989 -3.923 0.065 -11.29 + CaHCO3+ 5.432e-05 3.835e-05 -4.265 -4.416 -0.151 11.75 + CO3-2 3.515e-05 7.973e-06 -4.454 -5.098 -0.644 5.68 + CaCO3 3.173e-05 3.690e-05 -4.498 -4.433 0.065 -9.17 + CO2 1.188e-05 1.313e-05 -4.925 -4.882 0.043 33.84 + KHCO3 2.663e-06 2.701e-06 -5.575 -5.568 0.006 40.73 + MnCO3 2.068e-10 2.405e-10 -9.684 -9.619 0.065 (0) + MnHCO3+ 1.290e-10 8.751e-11 -9.890 -10.058 -0.168 (0) + (CO2)2 2.295e-12 2.669e-12 -11.639 -11.574 0.065 67.68 + FeHCO3+ 1.497e-18 1.132e-18 -17.825 -17.946 -0.121 (0) + FeCO3 7.202e-19 8.374e-19 -18.143 -18.077 0.065 (0) +Ca 1.066e-02 + Ca+2 9.652e-03 2.624e-03 -2.015 -2.581 -0.566 -11.49 + CaSO4 9.227e-04 1.073e-03 -3.035 -2.969 0.065 9.63 + CaHCO3+ 5.432e-05 3.835e-05 -4.265 -4.416 -0.151 11.75 + CaCO3 3.173e-05 3.690e-05 -4.498 -4.433 0.065 -9.17 + CaOH+ 5.267e-08 3.983e-08 -7.278 -7.400 -0.121 (0) + CaHSO4+ 1.774e-10 1.342e-10 -9.751 -9.872 -0.121 (0) +Cl 5.657e-01 + Cl- 5.657e-01 3.666e-01 -0.247 -0.436 -0.188 19.12 + HCl 2.072e-09 3.936e-09 -8.684 -8.405 0.279 (0) + MnCl+ 1.453e-09 9.862e-10 -8.838 -9.006 -0.168 0.11 + MnCl3- 1.652e-11 1.121e-11 -10.782 -10.950 -0.168 46.80 + MnCl2 6.478e-12 7.532e-12 -11.189 -11.123 0.065 92.48 + FeCl2+ 1.008e-17 6.842e-18 -16.996 -17.165 -0.168 (0) + FeCl+2 7.583e-18 1.608e-18 -17.120 -17.794 -0.674 (0) + FeCl+ 5.118e-18 3.871e-18 -17.291 -17.412 -0.121 (0) + FeCl3 4.771e-19 5.547e-19 -18.321 -18.256 0.065 (0) +Fe(2) 3.458e-17 + Fe+2 2.608e-17 6.481e-18 -16.584 -17.188 -0.605 -15.13 + FeCl+ 5.118e-18 3.871e-18 -17.291 -17.412 -0.121 (0) + FeHCO3+ 1.497e-18 1.132e-18 -17.825 -17.946 -0.121 (0) + FeSO4 9.962e-19 1.158e-18 -18.002 -17.936 0.065 24.60 + FeCO3 7.202e-19 8.374e-19 -18.143 -18.077 0.065 (0) + FeOH+ 1.624e-19 1.102e-19 -18.789 -18.958 -0.168 (0) + Fe(OH)2 7.641e-23 8.884e-23 -22.117 -22.051 0.065 (0) + Fe(OH)3- 6.820e-25 4.628e-25 -24.166 -24.335 -0.168 (0) + FeHSO4+ 3.768e-25 2.849e-25 -24.424 -24.545 -0.121 (0) + Fe(HS)2 0.000e+00 0.000e+00 -272.080 -272.014 0.065 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -401.607 -401.729 -0.121 (0) +Fe(3) 3.711e-08 + Fe(OH)3 2.865e-08 3.331e-08 -7.543 -7.477 0.065 (0) + Fe(OH)4- 5.289e-09 3.650e-09 -8.277 -8.438 -0.161 (0) + Fe(OH)2+ 3.173e-09 2.190e-09 -8.499 -8.660 -0.161 (0) + FeOH+2 2.567e-13 5.442e-14 -12.591 -13.264 -0.674 (0) + FeCl2+ 1.008e-17 6.842e-18 -16.996 -17.165 -0.168 (0) + FeCl+2 7.583e-18 1.608e-18 -17.120 -17.794 -0.674 (0) + FeSO4+ 6.395e-18 4.340e-18 -17.194 -17.363 -0.168 (0) + Fe+3 8.481e-19 7.714e-20 -18.072 -19.113 -1.041 (0) + Fe(SO4)2- 7.067e-19 5.344e-19 -18.151 -18.272 -0.121 (0) + FeCl3 4.771e-19 5.547e-19 -18.321 -18.256 0.065 (0) + Fe2(OH)2+4 8.601e-24 9.834e-26 -23.065 -25.007 -1.942 (0) + FeHSO4+2 4.882e-25 1.597e-25 -24.311 -24.797 -0.485 (0) + Fe3(OH)4+5 7.781e-29 7.194e-32 -28.109 -31.143 -3.034 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.411 -42.346 0.065 28.26 +K 1.058e-02 + K+ 1.032e-02 6.613e-03 -1.986 -2.180 -0.193 12.00 + KSO4- 2.551e-04 2.344e-04 -3.593 -3.630 -0.037 33.29 + KHCO3 2.663e-06 2.701e-06 -5.575 -5.568 0.006 40.73 +Mg 5.507e-02 + Mg+2 4.872e-02 1.518e-02 -1.312 -1.819 -0.506 -14.34 + MgSO4 5.815e-03 7.860e-03 -2.235 -2.105 0.131 8.23 + MgHCO3+ 3.453e-04 2.229e-04 -3.462 -3.652 -0.190 8.28 + MgCO3 1.026e-04 1.193e-04 -3.989 -3.923 0.065 -11.29 + Mg(SO4)2-2 7.650e-05 2.322e-05 -4.116 -4.634 -0.518 55.20 + MgOH+ 3.941e-06 2.830e-06 -5.404 -5.548 -0.144 (0) +Mn(2) 3.773e-09 + Mn+2 1.884e-09 4.680e-10 -8.725 -9.330 -0.605 -10.72 + MnCl+ 1.453e-09 9.862e-10 -8.838 -9.006 -0.168 0.11 + MnCO3 2.068e-10 2.405e-10 -9.684 -9.619 0.065 (0) + MnHCO3+ 1.290e-10 8.751e-11 -9.890 -10.058 -0.168 (0) + MnSO4 7.593e-11 8.828e-11 -10.120 -10.054 0.065 27.61 + MnCl3- 1.652e-11 1.121e-11 -10.782 -10.950 -0.168 46.80 + MnCl2 6.478e-12 7.532e-12 -11.189 -11.123 0.065 92.48 + MnOH+ 1.106e-12 7.505e-13 -11.956 -12.125 -0.168 (0) + Mn(OH)3- 2.242e-20 1.522e-20 -19.649 -19.818 -0.168 (0) + Mn(NO3)2 1.656e-20 1.925e-20 -19.781 -19.716 0.065 42.89 +Mn(3) 1.496e-23 + Mn+3 1.496e-23 1.361e-24 -22.825 -23.866 -1.041 (0) +N(0) 3.740e-11 + N2 1.870e-11 2.174e-11 -10.728 -10.663 0.065 29.29 +N(3) 7.168e-16 + NO2- 7.168e-16 4.338e-16 -15.145 -15.363 -0.218 25.28 +N(5) 4.847e-06 + NO3- 4.847e-06 2.934e-06 -5.314 -5.533 -0.218 28.87 + Mn(NO3)2 1.656e-20 1.925e-20 -19.781 -19.716 0.065 42.89 +Na 4.854e-01 + Na+ 4.661e-01 3.420e-01 -0.332 -0.466 -0.134 1.60 + NaSO4- 1.917e-02 1.328e-02 -1.717 -1.877 -0.159 21.68 + NaHCO3 1.761e-04 2.381e-04 -3.754 -3.623 0.131 32.07 + NaOH 3.171e-17 3.687e-17 -16.499 -16.433 0.065 (0) +O(0) 9.348e-11 + O2 4.674e-11 5.435e-11 -10.330 -10.265 0.065 29.03 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -131.935 -132.138 -0.203 21.44 + H2S 0.000e+00 0.000e+00 -133.157 -133.091 0.065 26.91 + S-2 0.000e+00 0.000e+00 -136.283 -136.956 -0.674 (0) + (H2S)2 0.000e+00 0.000e+00 -267.766 -267.701 0.065 63.97 + Fe(HS)2 0.000e+00 0.000e+00 -272.080 -272.014 0.065 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -401.607 -401.729 -0.121 (0) +S(6) 2.926e-02 + NaSO4- 1.917e-02 1.328e-02 -1.717 -1.877 -0.159 21.68 + MgSO4 5.815e-03 7.860e-03 -2.235 -2.105 0.131 8.23 + SO4-2 2.946e-03 5.882e-04 -2.531 -3.231 -0.700 54.87 + CaSO4 9.227e-04 1.073e-03 -3.035 -2.969 0.065 9.63 + KSO4- 2.551e-04 2.344e-04 -3.593 -3.630 -0.037 33.29 + Mg(SO4)2-2 7.650e-05 2.322e-05 -4.116 -4.634 -0.518 55.20 + AmmHSO4- 1.456e-07 9.276e-08 -6.837 -7.033 -0.196 8.94 + HSO4- 1.793e-09 1.356e-09 -8.746 -8.868 -0.121 39.01 + CaHSO4+ 1.774e-10 1.342e-10 -9.751 -9.872 -0.121 (0) + MnSO4 7.593e-11 8.828e-11 -10.120 -10.054 0.065 27.61 + FeSO4+ 6.395e-18 4.340e-18 -17.194 -17.363 -0.168 (0) + FeSO4 9.962e-19 1.158e-18 -18.002 -17.936 0.065 24.60 + Fe(SO4)2- 7.067e-19 5.344e-19 -18.151 -18.272 -0.121 (0) + FeHSO4+2 4.882e-25 1.597e-25 -24.311 -24.797 -0.485 (0) + FeHSO4+ 3.768e-25 2.849e-25 -24.424 -24.545 -0.121 (0) +Si 7.382e-05 + H4SiO4 7.082e-05 8.234e-05 -4.150 -4.084 0.065 53.69 + H3SiO4- 3.004e-06 1.939e-06 -5.522 -5.712 -0.190 30.58 + H2SiO4-2 1.084e-10 2.458e-11 -9.965 -10.609 -0.644 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(293 K, 1000 atm) + + Amm(g) -9.12 -7.68 1.44 Amm + Anhydrite -1.64 -5.81 -4.17 CaSO4 + Aragonite -0.09 -7.68 -7.59 CaCO3 + Arcanite -5.40 -7.59 -2.19 K2SO4 + Calcite -0.00 -7.68 -7.68 CaCO3 + CH4(g) -131.88 -135.29 -3.40 CH4 + Chalcedony -0.53 -4.07 -3.54 SiO2 + Chrysotile 0.27 33.55 33.28 Mg3Si2O5(OH)4 + CO2(g) -2.86 -4.88 -2.02 CO2 + Dolomite 0.98 -14.60 -15.58 CaMg(CO3)2 + Epsomite -3.07 -5.11 -2.04 MgSO4:7H2O + Fe(OH)3(a) 0.50 4.46 3.95 Fe(OH)3 + FeS(ppt) -137.43 -141.46 -4.03 FeS + Goethite 5.53 4.46 -1.07 FeOOH + Gypsum -1.17 -5.83 -4.66 CaSO4:2H2O + H2(g) -38.75 -42.35 -3.60 H2 + H2O(g) -1.33 -0.01 1.32 H2O + H2S(g) -131.67 -140.00 -8.33 H2S + Halite -2.58 -0.90 1.68 NaCl + Hausmannite -3.75 57.87 61.62 Mn3O4 + Hematite 12.95 8.94 -4.01 Fe2O3 + Hexahydrite -3.30 -5.10 -1.80 MgSO4:6H2O + Jarosite-K -5.95 -18.84 -12.89 KFe3(SO4)2(OH)6 + Kieserite -3.79 -5.06 -1.27 MgSO4:H2O + Mackinawite -137.07 -141.46 -4.39 FeS + Manganite 0.83 25.74 24.91 MnOOH + Melanterite -15.30 -20.48 -5.17 FeSO4:7H2O + Mirabilite -2.51 -4.25 -1.74 Na2SO4:10H2O + N2(g) -6.99 -10.66 -3.67 N2 + O2(g) -6.89 -10.26 -3.38 O2 + Pyrite -224.06 -242.76 -18.70 FeS2 + Pyrochroite -8.39 6.38 14.77 Mn(OH)2 + Pyrolusite 3.63 45.08 41.45 MnO2:H2O + Quartz -0.08 -4.07 -3.99 SiO2 + Rhodochrosite -3.97 -14.43 -10.46 MnCO3 + Sepiolite -0.68 15.57 16.25 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -0.86 15.57 16.43 Mg2Si3O7.5OH:3H2O + Siderite -12.12 -22.29 -10.16 FeCO3 + SiO2(a) -0.97 -4.07 -3.10 SiO2 + Sulfur -98.90 -94.38 4.52 S + Sylvite -3.61 -2.62 0.99 KCl + Talc 4.06 25.43 21.36 Mg3Si4O10(OH)2 + Thenardite -3.79 -4.16 -0.37 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. +Using pressure 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 1.724e-06 1.724e-06 + C 2.240e-03 2.240e-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 = 7.803 Charge balance + pe = 11.163 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 55565 + Density (g/cm³) = 1.06332 + Volume (L) = 0.97464 + Viscosity (mPa s) = 0.96323 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 6.547e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.406e-03 + Total CO2 (mol/kg) = 2.240e-03 + Temperature (°C) = 25.00 + Pressure (atm) = 1000.00 + Electrical balance (eq) = 7.936e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Iterations = 17 + Total H = 1.110148e+02 + Total O = 5.563028e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.048e-06 1.279e-06 -5.689 -5.893 -0.205 0.03 + H+ 2.059e-08 1.575e-08 -7.686 -7.803 -0.116 0.00 + H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 17.35 +Amm 1.724e-06 + AmmH+ 1.561e-06 9.043e-07 -5.807 -6.044 -0.237 19.97 + AmmHSO4- 1.400e-07 8.903e-08 -6.854 -7.050 -0.197 10.99 + Amm 2.224e-08 2.586e-08 -7.653 -7.587 0.065 25.74 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -132.895 -132.829 0.065 36.37 +C(4) 2.240e-03 + HCO3- 1.452e-03 9.995e-04 -2.838 -3.000 -0.162 28.43 + MgHCO3+ 3.419e-04 2.201e-04 -3.466 -3.657 -0.191 8.32 + NaHCO3 2.040e-04 2.758e-04 -3.690 -3.559 0.131 32.04 + MgCO3 1.029e-04 1.197e-04 -3.988 -3.922 0.065 -11.41 + CaHCO3+ 5.809e-05 4.092e-05 -4.236 -4.388 -0.152 11.84 + CO3-2 3.302e-05 7.417e-06 -4.481 -5.130 -0.649 6.07 + CaCO3 3.268e-05 3.799e-05 -4.486 -4.420 0.065 -9.28 + CO2 1.282e-05 1.416e-05 -4.892 -4.849 0.043 33.99 + KHCO3 2.868e-06 2.909e-06 -5.542 -5.536 0.006 40.75 + MnCO3 1.994e-10 2.318e-10 -9.700 -9.635 0.065 (0) + MnHCO3+ 1.290e-10 8.734e-11 -9.889 -10.059 -0.170 (0) + (CO2)2 3.165e-12 3.680e-12 -11.500 -11.434 0.065 67.98 + FeHCO3+ 1.813e-18 1.368e-18 -17.742 -17.864 -0.122 (0) + FeCO3 8.405e-19 9.773e-19 -18.075 -18.010 0.065 (0) +Ca 1.066e-02 + Ca+2 9.673e-03 2.603e-03 -2.014 -2.585 -0.570 -11.47 + CaSO4 8.967e-04 1.043e-03 -3.047 -2.982 0.065 9.70 + CaHCO3+ 5.809e-05 4.092e-05 -4.236 -4.388 -0.152 11.84 + CaCO3 3.268e-05 3.799e-05 -4.486 -4.420 0.065 -9.28 + CaOH+ 4.533e-08 3.421e-08 -7.344 -7.466 -0.122 (0) + CaHSO4+ 2.125e-10 1.603e-10 -9.673 -9.795 -0.122 (0) +Cl 5.657e-01 + Cl- 5.657e-01 3.654e-01 -0.247 -0.437 -0.190 19.19 + HCl 2.285e-09 4.340e-09 -8.641 -8.362 0.279 (0) + MnCl+ 1.395e-09 9.443e-10 -8.855 -9.025 -0.170 1.43 + MnCl3- 1.683e-11 1.139e-11 -10.774 -10.943 -0.170 46.81 + MnCl2 9.019e-12 1.049e-11 -11.045 -10.979 0.065 85.89 + FeCl2+ 7.611e-18 5.151e-18 -17.119 -17.288 -0.170 (0) + FeCl+2 6.869e-18 1.441e-18 -17.163 -17.841 -0.678 (0) + FeCl+ 6.276e-18 4.735e-18 -17.202 -17.325 -0.122 (0) + FeCl3 3.545e-19 4.122e-19 -18.450 -18.385 0.065 (0) +Fe(2) 4.281e-17 + Fe+2 3.201e-17 7.881e-18 -16.495 -17.103 -0.609 -14.91 + FeCl+ 6.276e-18 4.735e-18 -17.202 -17.325 -0.122 (0) + FeHCO3+ 1.813e-18 1.368e-18 -17.742 -17.864 -0.122 (0) + FeSO4 1.615e-18 1.878e-18 -17.792 -17.726 0.065 18.97 + FeCO3 8.405e-19 9.773e-19 -18.075 -18.010 0.065 (0) + FeOH+ 2.533e-19 1.715e-19 -18.596 -18.766 -0.170 (0) + Fe(OH)2 1.587e-22 1.846e-22 -21.799 -21.734 0.065 (0) + Fe(OH)3- 1.281e-24 8.673e-25 -23.892 -24.062 -0.170 (0) + FeHSO4+ 5.590e-25 4.218e-25 -24.253 -24.375 -0.122 (0) + Fe(HS)2 0.000e+00 0.000e+00 -267.186 -267.120 0.065 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -394.312 -394.435 -0.122 (0) +Fe(3) 3.711e-08 + Fe(OH)3 2.858e-08 3.323e-08 -7.544 -7.478 0.065 (0) + Fe(OH)4- 5.568e-09 3.833e-09 -8.254 -8.416 -0.162 (0) + Fe(OH)2+ 2.963e-09 2.040e-09 -8.528 -8.690 -0.162 (0) + FeOH+2 2.321e-13 4.871e-14 -12.634 -13.312 -0.678 (0) + FeCl2+ 7.611e-18 5.151e-18 -17.119 -17.288 -0.170 (0) + FeCl+2 6.869e-18 1.441e-18 -17.163 -17.841 -0.678 (0) + FeSO4+ 5.165e-18 3.496e-18 -17.287 -17.456 -0.170 (0) + Fe+3 6.658e-19 5.965e-20 -18.177 -19.224 -1.048 (0) + Fe(SO4)2- 5.417e-19 4.088e-19 -18.266 -18.388 -0.122 (0) + FeCl3 3.545e-19 4.122e-19 -18.450 -18.385 0.065 (0) + Fe2(OH)2+4 5.780e-24 6.386e-26 -23.238 -25.195 -1.957 (0) + FeHSO4+2 4.547e-25 1.474e-25 -24.342 -24.831 -0.489 (0) + Fe3(OH)4+5 3.106e-29 2.721e-32 -28.508 -31.565 -3.057 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.649 -41.583 0.065 28.25 +K 1.058e-02 + K+ 1.033e-02 6.597e-03 -1.986 -2.181 -0.195 12.03 + KSO4- 2.467e-04 2.261e-04 -3.608 -3.646 -0.038 33.18 + KHCO3 2.868e-06 2.909e-06 -5.542 -5.536 0.006 40.75 +Mg 5.507e-02 + Mg+2 4.865e-02 1.502e-02 -1.313 -1.823 -0.511 -14.57 + MgSO4 5.894e-03 7.968e-03 -2.230 -2.099 0.131 9.18 + MgHCO3+ 3.419e-04 2.201e-04 -3.466 -3.657 -0.191 8.32 + MgCO3 1.029e-04 1.197e-04 -3.988 -3.922 0.065 -11.41 + Mg(SO4)2-2 6.744e-05 2.030e-05 -4.171 -4.692 -0.521 56.51 + MgOH+ 5.307e-06 3.803e-06 -5.275 -5.420 -0.145 (0) +Mn(2) 3.773e-09 + Mn+2 1.932e-09 4.756e-10 -8.714 -9.323 -0.609 -10.71 + MnCl+ 1.395e-09 9.443e-10 -8.855 -9.025 -0.170 1.43 + MnCO3 1.994e-10 2.318e-10 -9.700 -9.635 0.065 (0) + MnHCO3+ 1.290e-10 8.734e-11 -9.889 -10.059 -0.170 (0) + MnSO4 9.009e-11 1.048e-10 -10.045 -9.980 0.065 25.10 + MnCl3- 1.683e-11 1.139e-11 -10.774 -10.943 -0.170 46.81 + MnCl2 9.019e-12 1.049e-11 -11.045 -10.979 0.065 85.89 + MnOH+ 1.475e-12 9.985e-13 -11.831 -12.001 -0.170 (0) + Mn(NO3)2 1.795e-20 2.087e-20 -19.746 -19.680 0.065 41.50 + Mn(OH)3- 1.455e-20 9.847e-21 -19.837 -20.007 -0.170 (0) +Mn(3) 1.543e-23 + Mn+3 1.543e-23 1.383e-24 -22.811 -23.859 -1.048 (0) +N(0) 5.029e-11 + N2 2.514e-11 2.923e-11 -10.600 -10.534 0.065 29.29 +N(3) 1.232e-15 + NO2- 1.232e-15 7.429e-16 -14.909 -15.129 -0.220 25.46 +N(5) 4.847e-06 + NO3- 4.847e-06 2.923e-06 -5.314 -5.534 -0.220 29.22 + Mn(NO3)2 1.795e-20 2.087e-20 -19.746 -19.680 0.065 41.50 +Na 4.854e-01 + Na+ 4.662e-01 3.411e-01 -0.331 -0.467 -0.136 1.81 + NaSO4- 1.899e-02 1.313e-02 -1.721 -1.882 -0.160 21.79 + NaHCO3 2.040e-04 2.758e-04 -3.690 -3.559 0.131 32.04 + NaOH 4.043e-17 4.701e-17 -16.393 -16.328 0.065 (0) +O(0) 1.257e-10 + O2 6.285e-11 7.308e-11 -10.202 -10.136 0.065 29.29 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -129.530 -129.734 -0.205 21.60 + H2S 0.000e+00 0.000e+00 -130.772 -130.706 0.065 27.85 + S-2 0.000e+00 0.000e+00 -133.788 -134.466 -0.678 (0) + (H2S)2 0.000e+00 0.000e+00 -262.901 -262.835 0.065 63.84 + Fe(HS)2 0.000e+00 0.000e+00 -267.186 -267.120 0.065 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -394.312 -394.435 -0.122 (0) +S(6) 2.926e-02 + NaSO4- 1.899e-02 1.313e-02 -1.721 -1.882 -0.160 21.79 + MgSO4 5.894e-03 7.968e-03 -2.230 -2.099 0.131 9.18 + SO4-2 3.094e-03 6.113e-04 -2.509 -3.214 -0.704 53.10 + CaSO4 8.967e-04 1.043e-03 -3.047 -2.982 0.065 9.70 + KSO4- 2.467e-04 2.261e-04 -3.608 -3.646 -0.038 33.18 + Mg(SO4)2-2 6.744e-05 2.030e-05 -4.171 -4.692 -0.521 56.51 + AmmHSO4- 1.400e-07 8.903e-08 -6.854 -7.050 -0.197 10.99 + HSO4- 2.182e-09 1.647e-09 -8.661 -8.783 -0.122 39.27 + CaHSO4+ 2.125e-10 1.603e-10 -9.673 -9.795 -0.122 (0) + MnSO4 9.009e-11 1.048e-10 -10.045 -9.980 0.065 25.10 + FeSO4+ 5.165e-18 3.496e-18 -17.287 -17.456 -0.170 (0) + FeSO4 1.615e-18 1.878e-18 -17.792 -17.726 0.065 18.97 + Fe(SO4)2- 5.417e-19 4.088e-19 -18.266 -18.388 -0.122 (0) + FeHSO4+ 5.590e-25 4.218e-25 -24.253 -24.375 -0.122 (0) + FeHSO4+2 4.547e-25 1.474e-25 -24.342 -24.831 -0.489 (0) +Si 7.382e-05 + H4SiO4 7.082e-05 8.235e-05 -4.150 -4.084 0.065 53.11 + H3SiO4- 2.999e-06 1.930e-06 -5.523 -5.714 -0.191 30.64 + H2SiO4-2 1.297e-10 2.913e-11 -9.887 -10.536 -0.649 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1000 atm) + + Amm(g) -8.93 -7.59 1.34 Amm + Anhydrite -1.60 -5.80 -4.20 CaSO4 + Aragonite -0.08 -7.71 -7.64 CaCO3 + Arcanite -5.49 -7.58 -2.09 K2SO4 + Calcite 0.02 -7.71 -7.73 CaCO3 + CH4(g) -129.38 -132.83 -3.45 CH4 + Chalcedony -0.60 -4.07 -3.47 SiO2 + Chrysotile 0.49 33.17 32.68 Mg3Si2O5(OH)4 + CO2(g) -2.78 -4.85 -2.07 CO2 + Dolomite 1.03 -14.67 -15.69 CaMg(CO3)2 + Epsomite -3.13 -5.10 -1.97 MgSO4:7H2O + Fe(OH)3(a) 0.19 4.16 3.97 Fe(OH)3 + FeS(ppt) -135.00 -139.03 -4.03 FeS + Goethite 5.41 4.17 -1.25 FeOOH + Gypsum -1.19 -5.82 -4.63 CaSO4:2H2O + H2(g) -37.98 -41.58 -3.60 H2 + H2O(g) -1.20 -0.01 1.20 H2O + H2S(g) -129.22 -137.54 -8.32 H2S + Halite -2.58 -0.90 1.68 NaCl + Hausmannite -3.62 56.75 60.37 Mn3O4 + Hematite 12.73 8.34 -4.39 Fe2O3 + Hexahydrite -3.33 -5.09 -1.75 MgSO4:6H2O + Jarosite-K -6.36 -19.52 -13.15 KFe3(SO4)2(OH)6 + Kieserite -3.85 -5.05 -1.20 MgSO4:H2O + Mackinawite -134.63 -139.03 -4.40 FeS + Manganite 0.32 25.23 24.91 MnOOH + Melanterite -15.34 -20.38 -5.04 FeSO4:7H2O + Mirabilite -2.74 -4.23 -1.49 Na2SO4:10H2O + N2(g) -6.84 -10.53 -3.70 N2 + O2(g) -6.72 -10.14 -3.41 O2 + Pyrite -220.08 -238.64 -18.56 FeS2 + Pyrochroite -8.51 6.27 14.77 Mn(OH)2 + Pyrolusite 3.54 44.19 40.65 MnO2:H2O + Quartz -0.16 -4.07 -3.90 SiO2 + Rhodochrosite -3.96 -14.45 -10.50 MnCO3 + Sepiolite -0.84 15.32 16.15 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -1.19 15.32 16.51 Mg2Si3O7.5OH:3H2O + Siderite -12.02 -22.23 -10.22 FeCO3 + SiO2(a) -1.03 -4.07 -3.04 SiO2 + Sulfur -97.16 -92.77 4.39 S + Sylvite -3.63 -2.62 1.01 KCl + Talc 4.19 25.04 20.85 Mg3Si4O10(OH)2 + Thenardite -3.78 -4.15 -0.37 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. +Using pressure 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 1.724e-06 1.724e-06 + C 2.240e-03 2.240e-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 = 7.745 Charge balance + pe = 10.845 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 30°C) = 60362 + Density (g/cm³) = 1.06127 + Volume (L) = 0.97652 + Viscosity (mPa s) = 0.87299 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 6.548e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.406e-03 + Total CO2 (mol/kg) = 2.240e-03 + Temperature (°C) = 30.00 + Pressure (atm) = 1000.00 + Electrical balance (eq) = 7.936e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Iterations = 17 + Total H = 1.110148e+02 + Total O = 5.563028e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.662e-06 1.657e-06 -5.575 -5.781 -0.206 -0.72 + H+ 2.355e-08 1.798e-08 -7.628 -7.745 -0.117 0.00 + H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 17.38 +Amm 1.724e-06 + AmmH+ 1.559e-06 8.997e-07 -5.807 -6.046 -0.239 20.00 + AmmHSO4- 1.366e-07 8.670e-08 -6.864 -7.062 -0.198 12.69 + Amm 2.746e-08 3.192e-08 -7.561 -7.496 0.065 25.83 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -130.523 -130.458 0.065 36.66 +C(4) 2.240e-03 + HCO3- 1.422e-03 9.767e-04 -2.847 -3.010 -0.163 28.75 + MgHCO3+ 3.389e-04 2.175e-04 -3.470 -3.663 -0.193 8.35 + NaHCO3 2.340e-04 3.163e-04 -3.631 -3.500 0.131 32.00 + MgCO3 1.023e-04 1.190e-04 -3.990 -3.925 0.065 -11.52 + CaHCO3+ 6.084e-05 4.275e-05 -4.216 -4.369 -0.153 11.90 + CaCO3 3.394e-05 3.947e-05 -4.469 -4.404 0.065 -9.37 + CO3-2 3.094e-05 6.880e-06 -4.509 -5.162 -0.653 6.36 + CO2 1.383e-05 1.528e-05 -4.859 -4.816 0.043 34.13 + KHCO3 3.067e-06 3.111e-06 -5.513 -5.507 0.006 40.79 + MnCO3 1.899e-10 2.208e-10 -9.722 -9.656 0.065 (0) + MnHCO3+ 1.280e-10 8.642e-11 -9.893 -10.063 -0.171 (0) + (CO2)2 4.326e-12 5.030e-12 -11.364 -11.298 0.065 68.27 + FeHCO3+ 2.150e-18 1.619e-18 -17.668 -17.791 -0.123 (0) + FeCO3 9.573e-19 1.113e-18 -18.019 -17.953 0.065 (0) +Ca 1.066e-02 + Ca+2 9.693e-03 2.581e-03 -2.014 -2.588 -0.575 -11.46 + CaSO4 8.728e-04 1.015e-03 -3.059 -2.994 0.065 9.75 + CaHCO3+ 6.084e-05 4.275e-05 -4.216 -4.369 -0.153 11.90 + CaCO3 3.394e-05 3.947e-05 -4.469 -4.404 0.065 -9.37 + CaOH+ 3.936e-08 2.964e-08 -7.405 -7.528 -0.123 (0) + CaHSO4+ 2.539e-10 1.911e-10 -9.595 -9.719 -0.123 (0) +Cl 5.657e-01 + Cl- 5.657e-01 3.642e-01 -0.247 -0.439 -0.191 19.24 + HCl 2.493e-09 4.737e-09 -8.603 -8.325 0.279 (0) + MnCl+ 1.346e-09 9.085e-10 -8.871 -9.042 -0.171 2.53 + MnCl3- 1.701e-11 1.148e-11 -10.769 -10.940 -0.171 46.82 + MnCl2 1.191e-11 1.384e-11 -10.924 -10.859 0.065 80.17 + FeCl+ 7.557e-18 5.689e-18 -17.122 -17.245 -0.123 (0) + FeCl+2 6.137e-18 1.274e-18 -17.212 -17.895 -0.683 (0) + FeCl2+ 5.691e-18 3.842e-18 -17.245 -17.415 -0.171 (0) + FeCl3 2.606e-19 3.031e-19 -18.584 -18.518 0.065 (0) +Fe(2) 5.221e-17 + Fe+2 3.868e-17 9.434e-18 -16.412 -17.025 -0.613 -14.72 + FeCl+ 7.557e-18 5.689e-18 -17.122 -17.245 -0.123 (0) + FeSO4 2.480e-18 2.884e-18 -17.606 -17.540 0.065 14.09 + FeHCO3+ 2.150e-18 1.619e-18 -17.668 -17.791 -0.123 (0) + FeCO3 9.573e-19 1.113e-18 -18.019 -17.953 0.065 (0) + FeOH+ 3.875e-19 2.615e-19 -18.412 -18.582 -0.171 (0) + Fe(OH)2 3.219e-22 3.743e-22 -21.492 -21.427 0.065 (0) + Fe(OH)3- 2.370e-24 1.600e-24 -23.625 -23.796 -0.171 (0) + FeHSO4+ 8.142e-25 6.130e-25 -24.089 -24.213 -0.123 (0) + Fe(HS)2 0.000e+00 0.000e+00 -262.453 -262.388 0.065 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -387.255 -387.378 -0.123 (0) +Fe(3) 3.711e-08 + Fe(OH)3 2.848e-08 3.312e-08 -7.545 -7.480 0.065 (0) + Fe(OH)4- 5.875e-09 4.035e-09 -8.231 -8.394 -0.163 (0) + Fe(OH)2+ 2.756e-09 1.893e-09 -8.560 -8.723 -0.163 (0) + FeOH+2 2.084e-13 4.326e-14 -12.681 -13.364 -0.683 (0) + FeCl+2 6.137e-18 1.274e-18 -17.212 -17.895 -0.683 (0) + FeCl2+ 5.691e-18 3.842e-18 -17.245 -17.415 -0.171 (0) + FeSO4+ 4.140e-18 2.795e-18 -17.383 -17.554 -0.171 (0) + Fe+3 5.190e-19 4.576e-20 -18.285 -19.340 -1.055 (0) + Fe(SO4)2- 4.135e-19 3.113e-19 -18.383 -18.507 -0.123 (0) + FeCl3 2.606e-19 3.031e-19 -18.584 -18.518 0.065 (0) + Fe2(OH)2+4 3.859e-24 4.112e-26 -23.414 -25.386 -1.972 (0) + FeHSO4+2 4.198e-25 1.349e-25 -24.377 -24.870 -0.493 (0) + Fe3(OH)4+5 1.247e-29 1.033e-32 -28.904 -31.986 -3.082 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.911 -40.845 0.065 28.25 +K 1.058e-02 + K+ 1.033e-02 6.579e-03 -1.986 -2.182 -0.196 12.05 + KSO4- 2.400e-04 2.195e-04 -3.620 -3.659 -0.039 33.12 + KHCO3 3.067e-06 3.111e-06 -5.513 -5.507 0.006 40.79 +Mg 5.507e-02 + Mg+2 4.853e-02 1.483e-02 -1.314 -1.829 -0.515 -14.79 + MgSO4 6.030e-03 8.151e-03 -2.220 -2.089 0.131 9.98 + MgHCO3+ 3.389e-04 2.175e-04 -3.470 -3.663 -0.193 8.35 + MgCO3 1.023e-04 1.190e-04 -3.990 -3.925 0.065 -11.52 + Mg(SO4)2-2 6.017e-05 1.796e-05 -4.221 -4.746 -0.525 57.80 + MgOH+ 7.105e-06 5.079e-06 -5.148 -5.294 -0.146 (0) +Mn(2) 3.773e-09 + Mn+2 1.974e-09 4.813e-10 -8.705 -9.318 -0.613 -10.72 + MnCl+ 1.346e-09 9.085e-10 -8.871 -9.042 -0.171 2.53 + MnCO3 1.899e-10 2.208e-10 -9.722 -9.656 0.065 (0) + MnHCO3+ 1.280e-10 8.642e-11 -9.893 -10.063 -0.171 (0) + MnSO4 1.046e-10 1.216e-10 -9.981 -9.915 0.065 22.93 + MnCl3- 1.701e-11 1.148e-11 -10.769 -10.940 -0.171 46.82 + MnCl2 1.191e-11 1.384e-11 -10.924 -10.859 0.065 80.17 + MnOH+ 1.951e-12 1.317e-12 -11.710 -11.881 -0.171 (0) + Mn(NO3)2 1.910e-20 2.221e-20 -19.719 -19.654 0.065 40.28 + Mn(OH)3- 9.681e-21 6.535e-21 -20.014 -20.185 -0.171 (0) +Mn(3) 1.576e-23 + Mn+3 1.576e-23 1.389e-24 -22.803 -23.857 -1.055 (0) +N(0) 6.674e-11 + N2 3.337e-11 3.880e-11 -10.477 -10.411 0.065 29.29 +N(3) 2.083e-15 + NO2- 2.083e-15 1.252e-15 -14.681 -14.903 -0.221 25.61 +N(5) 4.847e-06 + NO3- 4.847e-06 2.913e-06 -5.314 -5.536 -0.221 29.52 + Mn(NO3)2 1.910e-20 2.221e-20 -19.719 -19.654 0.065 40.28 +Na 4.854e-01 + Na+ 4.664e-01 3.402e-01 -0.331 -0.468 -0.137 1.99 + NaSO4- 1.876e-02 1.293e-02 -1.727 -1.888 -0.161 21.87 + NaHCO3 2.340e-04 3.163e-04 -3.631 -3.500 0.131 32.00 + NaOH 5.100e-17 5.930e-17 -16.292 -16.227 0.065 (0) +O(0) 1.668e-10 + O2 8.342e-11 9.700e-11 -10.079 -10.013 0.065 29.52 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -127.201 -127.407 -0.206 21.73 + H2S 0.000e+00 0.000e+00 -128.459 -128.394 0.065 28.68 + S-2 0.000e+00 0.000e+00 -131.371 -132.054 -0.683 (0) + (H2S)2 0.000e+00 0.000e+00 -258.189 -258.123 0.065 63.69 + Fe(HS)2 0.000e+00 0.000e+00 -262.453 -262.388 0.065 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -387.255 -387.378 -0.123 (0) +S(6) 2.926e-02 + NaSO4- 1.876e-02 1.293e-02 -1.727 -1.888 -0.161 21.87 + MgSO4 6.030e-03 8.151e-03 -2.220 -2.089 0.131 9.98 + SO4-2 3.235e-03 6.323e-04 -2.490 -3.199 -0.709 51.47 + CaSO4 8.728e-04 1.015e-03 -3.059 -2.994 0.065 9.75 + KSO4- 2.400e-04 2.195e-04 -3.620 -3.659 -0.039 33.12 + Mg(SO4)2-2 6.017e-05 1.796e-05 -4.221 -4.746 -0.525 57.80 + AmmHSO4- 1.366e-07 8.670e-08 -6.864 -7.062 -0.198 12.69 + HSO4- 2.656e-09 2.000e-09 -8.576 -8.699 -0.123 39.48 + CaHSO4+ 2.539e-10 1.911e-10 -9.595 -9.719 -0.123 (0) + MnSO4 1.046e-10 1.216e-10 -9.981 -9.915 0.065 22.93 + FeSO4+ 4.140e-18 2.795e-18 -17.383 -17.554 -0.171 (0) + FeSO4 2.480e-18 2.884e-18 -17.606 -17.540 0.065 14.09 + Fe(SO4)2- 4.135e-19 3.113e-19 -18.383 -18.507 -0.123 (0) + FeHSO4+ 8.142e-25 6.130e-25 -24.089 -24.213 -0.123 (0) + FeHSO4+2 4.198e-25 1.349e-25 -24.377 -24.870 -0.493 (0) +Si 7.382e-05 + H4SiO4 7.082e-05 8.234e-05 -4.150 -4.084 0.065 52.61 + H3SiO4- 3.005e-06 1.928e-06 -5.522 -5.715 -0.193 30.68 + H2SiO4-2 1.543e-10 3.430e-11 -9.812 -10.465 -0.653 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(303 K, 1000 atm) + + Amm(g) -8.74 -7.50 1.24 Amm + Anhydrite -1.56 -5.79 -4.23 CaSO4 + Aragonite -0.06 -7.75 -7.69 CaCO3 + Arcanite -5.57 -7.56 -1.99 K2SO4 + Calcite 0.04 -7.75 -7.79 CaCO3 + CH4(g) -126.97 -130.46 -3.48 CH4 + Chalcedony -0.66 -4.07 -3.40 SiO2 + Chrysotile 0.72 32.81 32.09 Mg3Si2O5(OH)4 + CO2(g) -2.70 -4.82 -2.12 CO2 + Dolomite 1.07 -14.74 -15.82 CaMg(CO3)2 + Epsomite -3.18 -5.09 -1.91 MgSO4:7H2O + Fe(OH)3(a) -0.11 3.87 3.98 Fe(OH)3 + FeS(ppt) -132.65 -136.69 -4.04 FeS + Goethite 5.30 3.88 -1.42 FeOOH + Gypsum -1.20 -5.80 -4.60 CaSO4:2H2O + H2(g) -37.24 -40.85 -3.60 H2 + H2O(g) -1.08 -0.01 1.07 H2O + H2S(g) -126.85 -135.15 -8.31 H2S + Halite -2.58 -0.91 1.68 NaCl + Hausmannite -3.50 55.67 59.16 Mn3O4 + Hematite 12.53 7.77 -4.76 Fe2O3 + Hexahydrite -3.36 -5.08 -1.72 MgSO4:6H2O + Jarosite-K -6.77 -20.18 -13.41 KFe3(SO4)2(OH)6 + Kieserite -3.89 -5.04 -1.15 MgSO4:H2O + Mackinawite -132.27 -136.69 -4.41 FeS + Manganite -0.17 24.75 24.92 MnOOH + Melanterite -15.37 -20.28 -4.91 FeSO4:7H2O + Mirabilite -2.96 -4.22 -1.26 Na2SO4:10H2O + N2(g) -6.70 -10.41 -3.71 N2 + O2(g) -6.57 -10.01 -3.44 O2 + Pyrite -216.22 -234.66 -18.43 FeS2 + Pyrochroite -8.62 6.16 14.78 Mn(OH)2 + Pyrolusite 3.46 43.33 39.87 MnO2:H2O + Quartz -0.24 -4.07 -3.82 SiO2 + Rhodochrosite -3.95 -14.48 -10.53 MnCO3 + Sepiolite -0.98 15.07 16.05 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -1.50 15.07 16.58 Mg2Si3O7.5OH:3H2O + Siderite -11.92 -22.19 -10.26 FeCO3 + SiO2(a) -1.08 -4.07 -2.98 SiO2 + Sulfur -95.48 -91.21 4.27 S + Sylvite -3.65 -2.62 1.03 KCl + Talc 4.33 24.68 20.35 Mg3Si4O10(OH)2 + Thenardite -3.77 -4.14 -0.37 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. +Using pressure 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 1.724e-06 1.724e-06 + C 2.240e-03 2.240e-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 = 7.691 Charge balance + pe = 10.536 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 35°C) = 65207 + Density (g/cm³) = 1.05913 + Volume (L) = 0.97850 + Viscosity (mPa s) = 0.79578 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 6.547e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.406e-03 + Total CO2 (mol/kg) = 2.240e-03 + Temperature (°C) = 35.00 + Pressure (atm) = 1000.00 + Electrical balance (eq) = 7.936e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Iterations = 16 + Total H = 1.110148e+02 + Total O = 5.563028e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.413e-06 2.117e-06 -5.467 -5.674 -0.207 -1.39 + H+ 2.672e-08 2.036e-08 -7.573 -7.691 -0.118 0.00 + H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 17.41 +Amm 1.724e-06 + AmmH+ 1.555e-06 8.935e-07 -5.808 -6.049 -0.241 20.01 + AmmHSO4- 1.347e-07 8.528e-08 -6.871 -7.069 -0.199 14.13 + Amm 3.373e-08 3.922e-08 -7.472 -7.406 0.065 25.89 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -128.233 -128.167 0.065 36.94 +C(4) 2.240e-03 + HCO3- 1.392e-03 9.533e-04 -2.856 -3.021 -0.164 29.02 + MgHCO3+ 3.364e-04 2.152e-04 -3.473 -3.667 -0.194 8.38 + NaHCO3 2.658e-04 3.593e-04 -3.575 -3.445 0.131 31.97 + MgCO3 1.009e-04 1.173e-04 -3.996 -3.931 0.065 -11.61 + CaHCO3+ 6.262e-05 4.390e-05 -4.203 -4.358 -0.154 11.96 + CaCO3 3.546e-05 4.123e-05 -4.450 -4.385 0.065 -9.45 + CO3-2 2.890e-05 6.358e-06 -4.539 -5.197 -0.658 6.56 + CO2 1.494e-05 1.650e-05 -4.826 -4.782 0.043 34.28 + KHCO3 3.258e-06 3.304e-06 -5.487 -5.481 0.006 40.82 + MnCO3 1.788e-10 2.079e-10 -9.748 -9.682 0.065 (0) + MnHCO3+ 1.261e-10 8.490e-11 -9.899 -10.071 -0.172 (0) + (CO2)2 5.873e-12 6.829e-12 -11.231 -11.166 0.065 68.56 + FeHCO3+ 2.506e-18 1.883e-18 -17.601 -17.725 -0.124 (0) + FeCO3 1.067e-18 1.241e-18 -17.972 -17.906 0.065 (0) +Ca 1.066e-02 + Ca+2 9.713e-03 2.557e-03 -2.013 -2.592 -0.580 -11.46 + CaSO4 8.501e-04 9.884e-04 -3.071 -3.005 0.065 9.80 + CaHCO3+ 6.262e-05 4.390e-05 -4.203 -4.358 -0.154 11.96 + CaCO3 3.546e-05 4.123e-05 -4.450 -4.385 0.065 -9.45 + CaOH+ 3.443e-08 2.586e-08 -7.463 -7.587 -0.124 (0) + CaHSO4+ 3.027e-10 2.274e-10 -9.519 -9.643 -0.124 (0) +Cl 5.657e-01 + Cl- 5.657e-01 3.630e-01 -0.247 -0.440 -0.193 19.27 + HCl 2.698e-09 5.125e-09 -8.569 -8.290 0.279 (0) + MnCl+ 1.303e-09 8.773e-10 -8.885 -9.057 -0.172 3.45 + MnCl3- 1.707e-11 1.149e-11 -10.768 -10.940 -0.172 46.81 + MnCl2 1.506e-11 1.751e-11 -10.822 -10.757 0.065 75.17 + FeCl+ 8.965e-18 6.733e-18 -17.047 -17.172 -0.124 (0) + FeCl+2 5.434e-18 1.116e-18 -17.265 -17.953 -0.688 (0) + FeCl2+ 4.234e-18 2.850e-18 -17.373 -17.545 -0.172 (0) + FeCl3 1.905e-19 2.215e-19 -18.720 -18.655 0.065 (0) +Fe(2) 6.292e-17 + Fe+2 4.616e-17 1.115e-17 -16.336 -16.953 -0.617 -14.54 + FeCl+ 8.965e-18 6.733e-18 -17.047 -17.172 -0.124 (0) + FeSO4 3.640e-18 4.232e-18 -17.439 -17.373 0.065 9.82 + FeHCO3+ 2.506e-18 1.883e-18 -17.601 -17.725 -0.124 (0) + FeCO3 1.067e-18 1.241e-18 -17.972 -17.906 0.065 (0) + FeOH+ 5.821e-19 3.918e-19 -18.235 -18.407 -0.172 (0) + Fe(OH)2 6.377e-22 7.414e-22 -21.195 -21.130 0.065 (0) + Fe(OH)3- 4.312e-24 2.903e-24 -23.365 -23.537 -0.172 (0) + FeHSO4+ 1.168e-24 8.774e-25 -23.932 -24.057 -0.124 (0) + Fe(HS)2 0.000e+00 0.000e+00 -257.874 -257.808 0.065 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -380.425 -380.549 -0.124 (0) +Fe(3) 3.711e-08 + Fe(OH)3 2.835e-08 3.296e-08 -7.547 -7.482 0.065 (0) + Fe(OH)4- 6.206e-09 4.250e-09 -8.207 -8.372 -0.164 (0) + Fe(OH)2+ 2.557e-09 1.751e-09 -8.592 -8.757 -0.164 (0) + FeOH+2 1.863e-13 3.824e-14 -12.730 -13.417 -0.688 (0) + FeCl+2 5.434e-18 1.116e-18 -17.265 -17.953 -0.688 (0) + FeCl2+ 4.234e-18 2.850e-18 -17.373 -17.545 -0.172 (0) + FeSO4+ 3.304e-18 2.224e-18 -17.481 -17.653 -0.172 (0) + Fe+3 4.032e-19 3.497e-20 -18.394 -19.456 -1.062 (0) + Fe(SO4)2- 3.151e-19 2.366e-19 -18.502 -18.626 -0.124 (0) + FeCl3 1.905e-19 2.215e-19 -18.720 -18.655 0.065 (0) + Fe2(OH)2+4 2.573e-24 2.639e-26 -23.590 -25.579 -1.989 (0) + FeHSO4+2 3.859e-25 1.228e-25 -24.414 -24.911 -0.497 (0) + Fe3(OH)4+5 5.068e-30 3.955e-33 -29.295 -32.403 -3.108 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.196 -40.130 0.065 28.25 +K 1.058e-02 + K+ 1.034e-02 6.560e-03 -1.985 -2.183 -0.198 12.08 + KSO4- 2.348e-04 2.142e-04 -3.629 -3.669 -0.040 33.08 + KHCO3 3.258e-06 3.304e-06 -5.487 -5.481 0.006 40.82 +Mg 5.507e-02 + Mg+2 4.835e-02 1.462e-02 -1.316 -1.835 -0.520 -15.00 + MgSO4 6.212e-03 8.397e-03 -2.207 -2.076 0.131 10.68 + MgHCO3+ 3.364e-04 2.152e-04 -3.473 -3.667 -0.194 8.38 + MgCO3 1.009e-04 1.173e-04 -3.996 -3.931 0.065 -11.61 + Mg(SO4)2-2 5.419e-05 1.603e-05 -4.266 -4.795 -0.529 59.08 + MgOH+ 9.447e-06 6.738e-06 -5.025 -5.171 -0.147 (0) +Mn(2) 3.773e-09 + Mn+2 2.011e-09 4.856e-10 -8.697 -9.314 -0.617 -10.75 + MnCl+ 1.303e-09 8.773e-10 -8.885 -9.057 -0.172 3.45 + MnCO3 1.788e-10 2.079e-10 -9.748 -9.682 0.065 (0) + MnHCO3+ 1.261e-10 8.490e-11 -9.899 -10.071 -0.172 (0) + MnSO4 1.192e-10 1.386e-10 -9.924 -9.858 0.065 21.02 + MnCl3- 1.707e-11 1.149e-11 -10.768 -10.940 -0.172 46.81 + MnCl2 1.506e-11 1.751e-11 -10.822 -10.757 0.065 75.17 + MnOH+ 2.557e-12 1.721e-12 -11.592 -11.764 -0.172 (0) + Mn(NO3)2 2.002e-20 2.328e-20 -19.698 -19.633 0.065 39.20 + Mn(OH)3- 6.579e-21 4.429e-21 -20.182 -20.354 -0.172 (0) +Mn(3) 1.596e-23 + Mn+3 1.596e-23 1.385e-24 -22.797 -23.859 -1.062 (0) +N(0) 8.755e-11 + N2 4.377e-11 5.090e-11 -10.359 -10.293 0.065 29.29 +N(3) 3.466e-15 + NO2- 3.466e-15 2.075e-15 -14.460 -14.683 -0.223 25.73 +N(5) 4.847e-06 + NO3- 4.847e-06 2.902e-06 -5.314 -5.537 -0.223 29.78 + Mn(NO3)2 2.002e-20 2.328e-20 -19.698 -19.633 0.065 39.20 +Na 4.854e-01 + Na+ 4.667e-01 3.393e-01 -0.331 -0.469 -0.138 2.15 + NaSO4- 1.848e-02 1.271e-02 -1.733 -1.896 -0.163 21.93 + NaHCO3 2.658e-04 3.593e-04 -3.575 -3.445 0.131 31.97 + NaOH 6.365e-17 7.401e-17 -16.196 -16.131 0.065 (0) +O(0) 2.189e-10 + O2 1.094e-10 1.272e-10 -9.961 -9.895 0.065 29.72 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -124.945 -125.152 -0.207 21.83 + H2S 0.000e+00 0.000e+00 -126.216 -126.150 0.065 29.41 + S-2 0.000e+00 0.000e+00 -129.029 -129.717 -0.688 (0) + (H2S)2 0.000e+00 0.000e+00 -253.624 -253.558 0.065 63.53 + Fe(HS)2 0.000e+00 0.000e+00 -257.874 -257.808 0.065 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -380.425 -380.549 -0.124 (0) +S(6) 2.926e-02 + NaSO4- 1.848e-02 1.271e-02 -1.733 -1.896 -0.163 21.93 + MgSO4 6.212e-03 8.397e-03 -2.207 -2.076 0.131 10.68 + SO4-2 3.369e-03 6.512e-04 -2.472 -3.186 -0.714 49.93 + CaSO4 8.501e-04 9.884e-04 -3.071 -3.005 0.065 9.80 + KSO4- 2.348e-04 2.142e-04 -3.629 -3.669 -0.040 33.08 + Mg(SO4)2-2 5.419e-05 1.603e-05 -4.266 -4.795 -0.529 59.08 + AmmHSO4- 1.347e-07 8.528e-08 -6.871 -7.069 -0.199 14.13 + HSO4- 3.233e-09 2.428e-09 -8.490 -8.615 -0.124 39.65 + CaHSO4+ 3.027e-10 2.274e-10 -9.519 -9.643 -0.124 (0) + MnSO4 1.192e-10 1.386e-10 -9.924 -9.858 0.065 21.02 + FeSO4 3.640e-18 4.232e-18 -17.439 -17.373 0.065 9.82 + FeSO4+ 3.304e-18 2.224e-18 -17.481 -17.653 -0.172 (0) + Fe(SO4)2- 3.151e-19 2.366e-19 -18.502 -18.626 -0.124 (0) + FeHSO4+ 1.168e-24 8.774e-25 -23.932 -24.057 -0.124 (0) + FeHSO4+2 3.859e-25 1.228e-25 -24.414 -24.911 -0.497 (0) +Si 7.382e-05 + H4SiO4 7.081e-05 8.233e-05 -4.150 -4.084 0.065 52.17 + H3SiO4- 3.016e-06 1.929e-06 -5.521 -5.715 -0.194 30.70 + H2SiO4-2 1.819e-10 4.003e-11 -9.740 -10.398 -0.658 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(308 K, 1000 atm) + + Amm(g) -8.56 -7.41 1.15 Amm + Anhydrite -1.52 -5.78 -4.26 CaSO4 + Aragonite -0.05 -7.79 -7.74 CaCO3 + Arcanite -5.64 -7.55 -1.91 K2SO4 + Calcite 0.06 -7.79 -7.85 CaCO3 + CH4(g) -124.65 -128.17 -3.51 CH4 + Chalcedony -0.73 -4.07 -3.34 SiO2 + Chrysotile 0.95 32.46 31.51 Mg3Si2O5(OH)4 + CO2(g) -2.62 -4.78 -2.16 CO2 + Dolomite 1.13 -14.82 -15.95 CaMg(CO3)2 + Epsomite -3.24 -5.08 -1.85 MgSO4:7H2O + Fe(OH)3(a) -0.40 3.59 3.99 Fe(OH)3 + FeS(ppt) -130.37 -134.41 -4.04 FeS + Goethite 5.18 3.60 -1.58 FeOOH + Gypsum -1.22 -5.80 -4.58 CaSO4:2H2O + H2(g) -36.52 -40.13 -3.61 H2 + H2O(g) -0.96 -0.01 0.96 H2O + H2S(g) -124.55 -132.84 -8.30 H2S + Halite -2.58 -0.91 1.68 NaCl + Hausmannite -3.37 54.63 57.99 Mn3O4 + Hematite 12.33 7.21 -5.12 Fe2O3 + Hexahydrite -3.39 -5.07 -1.68 MgSO4:6H2O + Jarosite-K -7.16 -20.83 -13.67 KFe3(SO4)2(OH)6 + Kieserite -3.92 -5.03 -1.11 MgSO4:H2O + Mackinawite -129.99 -134.41 -4.42 FeS + Manganite -0.65 24.28 24.93 MnOOH + Melanterite -15.40 -20.20 -4.80 FeSO4:7H2O + Mirabilite -3.16 -4.21 -1.05 Na2SO4:10H2O + N2(g) -6.56 -10.29 -3.73 N2 + O2(g) -6.43 -9.90 -3.47 O2 + Pyrite -212.50 -230.80 -18.31 FeS2 + Pyrochroite -8.74 6.05 14.79 Mn(OH)2 + Pyrolusite 3.38 42.50 39.12 MnO2:H2O + Quartz -0.32 -4.07 -3.75 SiO2 + Rhodochrosite -3.95 -14.51 -10.56 MnCO3 + Sepiolite -1.11 14.85 15.95 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -1.79 14.85 16.64 Mg2Si3O7.5OH:3H2O + Siderite -11.84 -22.15 -10.31 FeCO3 + SiO2(a) -1.14 -4.07 -2.93 SiO2 + Sulfur -93.85 -89.70 4.15 S + Sylvite -3.68 -2.62 1.05 KCl + Talc 4.48 24.34 19.86 Mg3Si4O10(OH)2 + Thenardite -3.75 -4.13 -0.37 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. +Using pressure 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Amm 1.724e-06 1.724e-06 + C 2.240e-03 2.240e-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 = 7.640 Charge balance + pe = 10.235 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 40°C) = 70132 + Density (g/cm³) = 1.05690 + Volume (L) = 0.98056 + Viscosity (mPa s) = 0.72919 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 6.545e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.406e-03 + Total CO2 (mol/kg) = 2.240e-03 + Temperature (°C) = 40.00 + Pressure (atm) = 1000.00 + Electrical balance (eq) = 7.936e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Iterations = 16 + Total H = 1.110148e+02 + Total O = 5.563028e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.318e-06 2.668e-06 -5.365 -5.574 -0.209 -2.00 + H+ 3.013e-08 2.292e-08 -7.521 -7.640 -0.119 0.00 + H2O 5.551e+01 9.807e-01 1.744 -0.008 0.000 17.45 +Amm 1.724e-06 + AmmH+ 1.549e-06 8.861e-07 -5.810 -6.053 -0.242 20.02 + AmmHSO4- 1.337e-07 8.445e-08 -6.874 -7.073 -0.200 15.35 + Amm 4.120e-08 4.791e-08 -7.385 -7.320 0.065 25.93 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -126.020 -125.954 0.065 37.19 +C(4) 2.240e-03 + HCO3- 1.361e-03 9.294e-04 -2.866 -3.032 -0.166 29.24 + MgHCO3+ 3.344e-04 2.132e-04 -3.476 -3.671 -0.196 8.39 + NaHCO3 2.994e-04 4.047e-04 -3.524 -3.393 0.131 31.92 + MgCO3 9.852e-05 1.145e-04 -4.006 -3.941 0.065 -11.70 + CaHCO3+ 6.356e-05 4.444e-05 -4.197 -4.352 -0.155 12.01 + CaCO3 3.714e-05 4.318e-05 -4.430 -4.365 0.065 -9.51 + CO3-2 2.686e-05 5.846e-06 -4.571 -5.233 -0.662 6.70 + CO2 1.618e-05 1.787e-05 -4.791 -4.748 0.043 34.43 + KHCO3 3.439e-06 3.488e-06 -5.464 -5.457 0.006 40.86 + MnCO3 1.664e-10 1.935e-10 -9.779 -9.713 0.065 (0) + MnHCO3+ 1.235e-10 8.291e-11 -9.908 -10.081 -0.173 (0) + (CO2)2 7.941e-12 9.233e-12 -11.100 -11.035 0.065 68.86 + FeHCO3+ 2.882e-18 2.160e-18 -17.540 -17.666 -0.125 (0) + FeCO3 1.167e-18 1.356e-18 -17.933 -17.868 0.065 (0) +Ca 1.066e-02 + Ca+2 9.732e-03 2.533e-03 -2.012 -2.596 -0.585 -11.47 + CaSO4 8.281e-04 9.628e-04 -3.082 -3.016 0.065 9.85 + CaHCO3+ 6.356e-05 4.444e-05 -4.197 -4.352 -0.155 12.01 + CaCO3 3.714e-05 4.318e-05 -4.430 -4.365 0.065 -9.51 + CaOH+ 3.029e-08 2.269e-08 -7.519 -7.644 -0.125 (0) + CaHSO4+ 3.605e-10 2.701e-10 -9.443 -9.568 -0.125 (0) +Cl 5.657e-01 + Cl- 5.657e-01 3.618e-01 -0.247 -0.442 -0.194 19.28 + HCl 2.900e-09 5.507e-09 -8.538 -8.259 0.279 (0) + MnCl+ 1.266e-09 8.500e-10 -8.897 -9.071 -0.173 4.22 + MnCl2 1.839e-11 2.138e-11 -10.736 -10.670 0.065 70.76 + MnCl3- 1.705e-11 1.144e-11 -10.768 -10.942 -0.173 46.79 + FeCl+ 1.051e-17 7.877e-18 -16.978 -17.104 -0.125 (0) + FeCl+2 4.789e-18 9.719e-19 -17.320 -18.012 -0.693 (0) + FeCl2+ 3.148e-18 2.113e-18 -17.502 -17.675 -0.173 (0) + FeCl3 1.391e-19 1.618e-19 -18.857 -18.791 0.065 (0) +Fe(2) 7.514e-17 + Fe+2 5.457e-17 1.304e-17 -16.263 -16.885 -0.622 -14.39 + FeCl+ 1.051e-17 7.877e-18 -16.978 -17.104 -0.125 (0) + FeSO4 5.148e-18 5.985e-18 -17.288 -17.223 0.065 6.05 + FeHCO3+ 2.882e-18 2.160e-18 -17.540 -17.666 -0.125 (0) + FeCO3 1.167e-18 1.356e-18 -17.933 -17.868 0.065 (0) + FeOH+ 8.609e-19 5.779e-19 -18.065 -18.238 -0.173 (0) + Fe(OH)2 1.235e-21 1.436e-21 -20.908 -20.843 0.065 (0) + Fe(OH)3- 7.712e-24 5.177e-24 -23.113 -23.286 -0.173 (0) + FeHSO4+ 1.657e-24 1.242e-24 -23.781 -23.906 -0.125 (0) + Fe(HS)2 0.000e+00 0.000e+00 -253.440 -253.375 0.065 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -373.811 -373.937 -0.125 (0) +Fe(3) 3.711e-08 + Fe(OH)3 2.819e-08 3.278e-08 -7.550 -7.484 0.065 (0) + Fe(OH)4- 6.552e-09 4.475e-09 -8.184 -8.349 -0.166 (0) + Fe(OH)2+ 2.371e-09 1.619e-09 -8.625 -8.791 -0.166 (0) + FeOH+2 1.662e-13 3.374e-14 -12.779 -13.472 -0.693 (0) + FeCl+2 4.789e-18 9.719e-19 -17.320 -18.012 -0.693 (0) + FeCl2+ 3.148e-18 2.113e-18 -17.502 -17.675 -0.173 (0) + FeSO4+ 2.635e-18 1.769e-18 -17.579 -17.752 -0.173 (0) + Fe+3 3.136e-19 2.674e-20 -18.504 -19.573 -1.069 (0) + Fe(SO4)2- 2.402e-19 1.800e-19 -18.619 -18.745 -0.125 (0) + FeCl3 1.391e-19 1.618e-19 -18.857 -18.791 0.065 (0) + Fe2(OH)2+4 1.723e-24 1.698e-26 -23.764 -25.770 -2.006 (0) + FeHSO4+2 3.550e-25 1.119e-25 -24.450 -24.951 -0.502 (0) + Fe3(OH)4+5 2.097e-30 1.538e-33 -29.678 -32.813 -3.135 (0) +H(0) 6.280e-40 + H2 3.140e-40 3.651e-40 -39.503 -39.438 0.065 28.24 +K 1.058e-02 + K+ 1.034e-02 6.539e-03 -1.985 -2.185 -0.199 12.10 + KSO4- 2.308e-04 2.099e-04 -3.637 -3.678 -0.041 33.06 + KHCO3 3.439e-06 3.488e-06 -5.464 -5.457 0.006 40.86 +Mg 5.507e-02 + Mg+2 4.814e-02 1.440e-02 -1.317 -1.842 -0.524 -15.19 + MgSO4 6.432e-03 8.695e-03 -2.192 -2.061 0.131 11.28 + MgHCO3+ 3.344e-04 2.132e-04 -3.476 -3.671 -0.196 8.39 + MgCO3 9.852e-05 1.145e-04 -4.006 -3.941 0.065 -11.70 + Mg(SO4)2-2 4.915e-05 1.441e-05 -4.308 -4.841 -0.533 60.35 + MgOH+ 1.246e-05 8.869e-06 -4.904 -5.052 -0.148 (0) +Mn(2) 3.773e-09 + Mn+2 2.044e-09 4.886e-10 -8.690 -9.311 -0.622 -10.79 + MnCl+ 1.266e-09 8.500e-10 -8.897 -9.071 -0.173 4.22 + MnCO3 1.664e-10 1.935e-10 -9.779 -9.713 0.065 (0) + MnSO4 1.338e-10 1.555e-10 -9.874 -9.808 0.065 19.34 + MnHCO3+ 1.235e-10 8.291e-11 -9.908 -10.081 -0.173 (0) + MnCl2 1.839e-11 2.138e-11 -10.736 -10.670 0.065 70.76 + MnCl3- 1.705e-11 1.144e-11 -10.768 -10.942 -0.173 46.79 + MnOH+ 3.322e-12 2.230e-12 -11.479 -11.652 -0.173 (0) + Mn(NO3)2 2.074e-20 2.411e-20 -19.683 -19.618 0.065 38.24 + Mn(OH)3- 4.546e-21 3.051e-21 -20.342 -20.516 -0.173 (0) +Mn(3) 1.609e-23 + Mn+3 1.609e-23 1.372e-24 -22.793 -23.863 -1.069 (0) +N(0) 1.137e-10 + N2 5.683e-11 6.607e-11 -10.245 -10.180 0.065 29.29 +N(3) 5.680e-15 + NO2- 5.680e-15 3.387e-15 -14.246 -14.470 -0.224 25.83 +N(5) 4.847e-06 + NO3- 4.847e-06 2.891e-06 -5.314 -5.539 -0.224 30.00 + Mn(NO3)2 2.074e-20 2.411e-20 -19.683 -19.618 0.065 38.24 +Na 4.854e-01 + Na+ 4.669e-01 3.384e-01 -0.331 -0.471 -0.140 2.28 + NaSO4- 1.817e-02 1.246e-02 -1.741 -1.904 -0.164 21.98 + NaHCO3 2.994e-04 4.047e-04 -3.524 -3.393 0.131 31.92 + NaOH 7.853e-17 9.130e-17 -16.105 -16.040 0.065 (0) +O(0) 2.841e-10 + O2 1.421e-10 1.652e-10 -9.847 -9.782 0.065 29.91 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -122.760 -122.969 -0.209 21.91 + H2S 0.000e+00 0.000e+00 -124.039 -123.973 0.065 30.06 + S-2 0.000e+00 0.000e+00 -126.760 -127.452 -0.693 (0) + (H2S)2 0.000e+00 0.000e+00 -249.199 -249.133 0.065 63.35 + Fe(HS)2 0.000e+00 0.000e+00 -253.440 -253.375 0.065 (0) + Fe(HS)3- 0.000e+00 0.000e+00 -373.811 -373.937 -0.125 (0) +S(6) 2.926e-02 + NaSO4- 1.817e-02 1.246e-02 -1.741 -1.904 -0.164 21.98 + MgSO4 6.432e-03 8.695e-03 -2.192 -2.061 0.131 11.28 + SO4-2 3.496e-03 6.680e-04 -2.456 -3.175 -0.719 48.48 + CaSO4 8.281e-04 9.628e-04 -3.082 -3.016 0.065 9.85 + KSO4- 2.308e-04 2.099e-04 -3.637 -3.678 -0.041 33.06 + Mg(SO4)2-2 4.915e-05 1.441e-05 -4.308 -4.841 -0.533 60.35 + AmmHSO4- 1.337e-07 8.445e-08 -6.874 -7.073 -0.200 15.35 + HSO4- 3.936e-09 2.949e-09 -8.405 -8.530 -0.125 39.79 + CaHSO4+ 3.605e-10 2.701e-10 -9.443 -9.568 -0.125 (0) + MnSO4 1.338e-10 1.555e-10 -9.874 -9.808 0.065 19.34 + FeSO4 5.148e-18 5.985e-18 -17.288 -17.223 0.065 6.05 + FeSO4+ 2.635e-18 1.769e-18 -17.579 -17.752 -0.173 (0) + Fe(SO4)2- 2.402e-19 1.800e-19 -18.619 -18.745 -0.125 (0) + FeHSO4+ 1.657e-24 1.242e-24 -23.781 -23.906 -0.125 (0) + FeHSO4+2 3.550e-25 1.119e-25 -24.450 -24.951 -0.502 (0) +Si 7.382e-05 + H4SiO4 7.079e-05 8.231e-05 -4.150 -4.085 0.065 51.77 + H3SiO4- 3.028e-06 1.931e-06 -5.519 -5.714 -0.196 30.70 + H2SiO4-2 2.122e-10 4.618e-11 -9.673 -10.336 -0.662 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(313 K, 1000 atm) + + Amm(g) -8.38 -7.32 1.06 Amm + Anhydrite -1.47 -5.77 -4.30 CaSO4 + Aragonite -0.04 -7.83 -7.79 CaCO3 + Arcanite -5.71 -7.54 -1.83 K2SO4 + Calcite 0.08 -7.83 -7.91 CaCO3 + CH4(g) -122.41 -125.95 -3.54 CH4 + Chalcedony -0.79 -4.07 -3.28 SiO2 + Chrysotile 1.18 32.14 30.95 Mg3Si2O5(OH)4 + CO2(g) -2.54 -4.75 -2.21 CO2 + Dolomite 1.18 -14.90 -16.08 CaMg(CO3)2 + Epsomite -3.29 -5.08 -1.79 MgSO4:7H2O + Fe(OH)3(a) -0.69 3.32 4.01 Fe(OH)3 + FeS(ppt) -128.17 -132.21 -4.04 FeS + Goethite 5.08 3.33 -1.75 FeOOH + Gypsum -1.23 -5.79 -4.56 CaSO4:2H2O + H2(g) -35.83 -39.44 -3.60 H2 + H2O(g) -0.85 -0.01 0.84 H2O + H2S(g) -122.32 -130.61 -8.29 H2S + Halite -2.59 -0.91 1.67 NaCl + Hausmannite -3.24 53.62 56.86 Mn3O4 + Hematite 12.13 6.67 -5.46 Fe2O3 + Hexahydrite -3.42 -5.07 -1.65 MgSO4:6H2O + Jarosite-K -7.55 -21.47 -13.92 KFe3(SO4)2(OH)6 + Kieserite -3.93 -5.03 -1.09 MgSO4:H2O + Mackinawite -127.78 -132.21 -4.43 FeS + Manganite -1.11 23.83 24.93 MnOOH + Melanterite -15.44 -20.12 -4.68 FeSO4:7H2O + Mirabilite -3.34 -4.20 -0.86 Na2SO4:10H2O + N2(g) -6.43 -10.18 -3.75 N2 + O2(g) -6.29 -9.78 -3.49 O2 + Pyrite -208.89 -227.07 -18.18 FeS2 + Pyrochroite -8.84 5.95 14.79 Mn(OH)2 + Pyrolusite 3.30 41.69 38.39 MnO2:H2O + Quartz -0.40 -4.07 -3.67 SiO2 + Rhodochrosite -3.96 -14.54 -10.59 MnCO3 + Sepiolite -1.22 14.63 15.85 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -2.07 14.63 16.70 Mg2Si3O7.5OH:3H2O + Siderite -11.76 -22.12 -10.35 FeCO3 + SiO2(a) -1.19 -4.07 -2.88 SiO2 + Sulfur -92.27 -88.22 4.04 S + Sylvite -3.70 -2.63 1.07 KCl + Talc 4.63 24.01 19.38 Mg3Si4O10(OH)2 + Thenardite -3.74 -4.12 -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 3. ------------------------------------ diff --git a/mytest/seaw_SC_101.sel b/mytest/seaw_SC_101.sel index cc9136e84..03d13679a 100644 --- a/mytest/seaw_SC_101.sel +++ b/mytest/seaw_SC_101.sel @@ -1,11 +1,20 @@ 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 + 0.670359178551 52856.0317109222 + 0.677220514724 28400.4455304669 + 0.675694445680 32989.1976734498 + 0.674270748819 37750.2108178722 + 0.672922258841 42661.3028095711 + 0.671625123173 47702.6685711447 + 0.670359178468 52856.0317075021 + 0.669107991687 58104.0334873294 + 0.667858726341 63429.8233087107 + 0.666601917328 68816.8125849126 + 0.651785027275 32753.5374075928 + 0.652953231016 37116.4443149733 + 0.653746980288 41592.8096411267 + 0.654267501177 46168.5622392756 + 0.654581273858 50830.4704823033 + 0.654733077214 55565.8106403112 + 0.654753881441 60362.1683826298 + 0.654665753135 65207.3360836925 + 0.654484981319 70132.5054219139 diff --git a/src/PBasic.cpp b/src/PBasic.cpp index 86c60359e..058b63ed7 100644 --- a/src/PBasic.cpp +++ b/src/PBasic.cpp @@ -3380,20 +3380,22 @@ factor(struct LOC_exec * LINK) case toksetdiff_c: { - double d; + double d, d_v_d = 0; require(toklp, LINK); const char* str = stringfactor(STR1, LINK); require(tokcomma, LINK); - // double arugument d = realexpr(LINK); + if (LINK->t != NULL && LINK->t->kind == tokcomma) + { + LINK->t = LINK->t->next; + d_v_d = realexpr(LINK); + } require(tokrp, LINK); - n.UU.val = (parse_all) ? 1 : PhreeqcPtr->setdiff_c(str, d); - - //PhreeqcPtr->PHRQ_free((void *) str); + n.UU.val = (parse_all) ? 1 : PhreeqcPtr->setdiff_c(str, d, d_v_d); } break; diff --git a/src/Phreeqc.h b/src/Phreeqc.h index 7a1e7e9fe..fec912d79 100644 --- a/src/Phreeqc.h +++ b/src/Phreeqc.h @@ -110,7 +110,7 @@ class Phreeqc LDBLE aqueous_vm(const char* species_name); LDBLE phase_vm(const char* phase_name); LDBLE diff_c(const char* species_name); - LDBLE setdiff_c(const char* species_name, double d); + LDBLE setdiff_c(const char * species_name, double d, double d_v_d); LDBLE flux_mcd(const char* species_name, int option); LDBLE sa_declercq(double type, double sa, double d, double m, double m0, double gfw); LDBLE calc_SC(void); diff --git a/src/basicsubs.cpp b/src/basicsubs.cpp index 9f4116b80..11b540074 100644 --- a/src/basicsubs.cpp +++ b/src/basicsubs.cpp @@ -178,7 +178,6 @@ sa_declercq(double sa_type, double Sa, double d, double m, double m0, double gfw error_msg(error_string, CONTINUE); input_error++; return (MISSING); - } /* ---------------------------------------------------------------------- */ @@ -187,97 +186,58 @@ diff_c(const char *species_name) /* ---------------------------------------------------------------------- */ { class species *s_ptr; - LDBLE ka, l_z, Dw, ff, sqrt_mu, a, a2, a3, av; - sqrt_mu = sqrt(mu_x); + LDBLE Dw; s_ptr = s_search(species_name); if (s_ptr == NULL) return(0); if ((Dw = s_ptr->dw) == 0) - { - if (correct_Dw) - Dw = default_Dw; - else - return(0); - } + return(0); if (correct_Dw) { - if ((l_z = fabs(s_ptr->z)) == 0) - { - //l_z = 1; // only a 1st approximation for correct_Dw in electrical field - } - else - { - 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; - } + calc_SC(); + Dw = s_ptr->dw_corr; } - if (tk_x != 298.15 && s_ptr->dw_t) - Dw *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15); + else + { + 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 * viscos_0_25 / viscos_0; - return s_ptr->dw_corr; + Dw *= viscos_0_25 / viscos_0; + } + if (s_ptr->dw_a_v_dif) + Dw *= pow(viscos_0 / viscos, s_ptr->dw_a_v_dif); + return Dw; } + /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: -setdiff_c(const char *species_name, double d) +setdiff_c(const char *species_name, double d, double d_v_d) /* ---------------------------------------------------------------------- */ { class species *s_ptr; - LDBLE ka, l_z, Dw, ff, sqrt_mu, a, a2, a3, av; - sqrt_mu = sqrt(mu_x); + LDBLE Dw; s_ptr = s_search(species_name); if (s_ptr == NULL) return(0); Dw = s_ptr->dw = d; + s_ptr->dw_a_v_dif = d_v_d; if (correct_Dw) { - if ((l_z = fabs(s_ptr->z)) == 0) - { - //l_z = 1; // only a 1st approximation for correct_Dw in electrical field - } - else - { - 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; - } + calc_SC(); + Dw = s_ptr->dw_corr; } - if (tk_x != 298.15 && s_ptr->dw_t) + else + { + 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 * viscos_0_25 / viscos_0; - return s_ptr->dw_corr; + Dw *= viscos_0_25 / viscos_0; + } + if (d_v_d) + Dw *= pow(viscos_0 / viscos, d_v_d); + return Dw; } /* ---------------------------------------------------------------------- */ LDBLE Phreeqc:: @@ -320,7 +280,10 @@ calc_SC(void) if (correct_Dw) Dw = default_Dw; else + { + s_x[i]->dw_corr = 0; continue; + } } if (s_x[i]->lm < min_dif_LM) continue; @@ -343,27 +306,6 @@ calc_SC(void) } else { - //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) { @@ -384,6 +326,8 @@ calc_SC(void) } Dw *= ff; + if (correct_Dw) + 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; } @@ -416,8 +360,13 @@ calc_SC(void) 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 (correct_Dw) + Dw = default_Dw; // or charge based...Dw = l_z > 0 ? 1.6e-9 / l_z : 2e-9 / -l_z; + else + { + s_x[i]->dw_corr = 0; + 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); @@ -496,6 +445,8 @@ calc_SC(void) ff = av * exp(-a * DH_A * l_z * sqrt_mu / (1 + ka)); Dw *= ff; + if (correct_Dw) + 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 * 1e3 * Dw_SC; } @@ -540,7 +491,9 @@ calc_SC(void) //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); + t1 *= pow(viscos_0 / viscos, av); + if (correct_Dw) + s_x[i]->dw_corr *= t1 / Dw; // fractional contribution in mu, and correct for charge imbalance a2 = 2 / (eq_plus + eq_min); diff --git a/src/global_structures.h b/src/global_structures.h index e9d82f9d3..50aae97ae 100644 --- a/src/global_structures.h +++ b/src/global_structures.h @@ -14,7 +14,7 @@ # define NAN nan("1") # endif #endif -#define MISSING -9999.999 +#define MISSING -9999.999 #include "NA.h" /* NA = not available */ #define F_C_MOL 96493.5 /* C/mol or joule/volt-eq */ @@ -712,18 +712,18 @@ class species secondary = NULL; gfw = 0; // gram formula wt of species z = 0; // charge of species - // tracer diffusion coefficient in water at 25oC, m2/s - dw = 0; - // correct Dw for temperature: Dw(TK) = Dw(298.15) * exp(dw_t / TK - dw_t / 298.15) - dw_t = 0; + dw = 0; // tracer diffusion coefficient in water at 25oC, m2/s + dw_t = 0; // correct Dw for temperature: Dw(TK) = Dw(298.15) * exp(dw_t / TK - dw_t / 298.15) // 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)) + // with DHO: ka = DH_B * dw_a * (1 + DD(V_apparent)^dw_a2 * sqrt_mu, dw_a3 is a switch, see calc_SC in PBasic dw_a = 0; dw_a2 = 0; dw_a3 = 0; - dw_a_visc = 0; // viscosity correction of SC + dw_a_visc = 0; // exponent in viscosity correction of SC + dw_a_v_dif = 0; // exponent in viscosity correction of D, the diffusion coefficient of the species dw_t_SC = 0; // contribution to SC, for calc'ng transport number with BASIC dw_t_visc = 0; // contribution to viscosity - dw_corr = 0; // dw corrected for TK and mu + dw_corr = 0; // dw corrected for mu and TK erm_ddl = 0; // enrichment factor in DDL equiv = 0; // equivalents in exchange species alk = 0; // alkalinity of species, used for cec in exchange @@ -784,6 +784,7 @@ class species LDBLE dw_a2; LDBLE dw_a3; LDBLE dw_a_visc; + LDBLE dw_a_v_dif; LDBLE dw_t_SC; LDBLE dw_t_visc; LDBLE dw_corr; @@ -1489,6 +1490,8 @@ class spec Dwt = 0; // temperature factor for Dw dw_t = 0; + // viscosity factor for Dw + dw_a_v_dif = 0; // enrichment factor in ddl erm_ddl = 0; } @@ -1502,6 +1505,7 @@ class spec LDBLE z; LDBLE Dwt; LDBLE dw_t; + LDBLE dw_a_v_dif; LDBLE erm_ddl; }; @@ -1517,7 +1521,9 @@ class sol_D count_exch_spec = 0; // total moles of X-, max X- in transport step in sol_D[1], tk exch_total = 0, x_max = 0, tk_x = 0; - // (tk_x * viscos_0_25) / (298 * viscos) + // (tk_x * viscos_0_25) / (298 * viscos_0) + viscos_f0 = 0; + // (viscos_0) / (298 * viscos) viscos_f = 0; spec = NULL; spec_size = 0; @@ -1525,7 +1531,7 @@ class sol_D int count_spec; int count_exch_spec; LDBLE exch_total, x_max, tk_x; - LDBLE viscos_f; + LDBLE viscos_f0, viscos_f; class spec* spec; int spec_size; }; diff --git a/src/read.cpp b/src/read.cpp index a5eed844b..24f6c8c55 100644 --- a/src/read.cpp +++ b/src/read.cpp @@ -5499,9 +5499,9 @@ read_species(void) input_error++; break; } - 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); + 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; s_ptr->dw_a_v_dif = 0; + i = sscanf(next_char, SCANFORMAT 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, &s_ptr->dw_a_v_dif); if (i < 1) { input_error++; diff --git a/src/transport.cpp b/src/transport.cpp index 31860db95..b5dcebb6e 100644 --- a/src/transport.cpp +++ b/src/transport.cpp @@ -115,6 +115,7 @@ transport(void) sol_D[i].count_exch_spec = 0; sol_D[i].exch_total = 0; sol_D[i].x_max = 0; + sol_D[i].viscos_f0 = 1.0; sol_D[i].viscos_f = 1.0; sol_D[i].tk_x = 298.15; sol_D[i].spec = NULL; @@ -1640,14 +1641,14 @@ init_heat_mix(int l_nmix) { if (implicit) { - LDBLE viscos_f; + LDBLE viscos_f0; l_heat_nmix = l_nmix; for (i = 1; i <= count_cells + 1; i++) { heat_mix_array[i - 1] = heat_mix_array[i] / l_heat_nmix; /* for implicit, m[i] has mixf with higher cell */ - viscos_f = sol_D[i - 1].viscos_f * exp(heat_diffc / sol_D[i - 1].tk_x - heat_diffc / 298.15); - viscos_f += sol_D[i].viscos_f * exp(heat_diffc / sol_D[i].tk_x - heat_diffc / 298.15); - heat_mix_array[i - 1] *= (viscos_f / 2); + viscos_f0 = sol_D[i - 1].viscos_f0 * exp(heat_diffc / sol_D[i - 1].tk_x - heat_diffc / 298.15); + viscos_f0 += sol_D[i].viscos_f0 * exp(heat_diffc / sol_D[i].tk_x - heat_diffc / 298.15); + heat_mix_array[i - 1] *= (viscos_f0 / 2); } } else @@ -1821,7 +1822,7 @@ fill_spec(int l_cell_no, int ref_cell) class master *master_ptr; LDBLE dum, dum2; LDBLE lm; - LDBLE por, por_il, viscos_f, viscos_il_f, viscos; + LDBLE por, por_il, viscos_f0, viscos_f, viscos_il_f0, viscos_il_f, viscos; bool x_max_done = false; std::set loc_spec_names; @@ -1860,13 +1861,14 @@ fill_spec(int l_cell_no, int ref_cell) sol_D[l_cell_no].spec[i].z = 0.0; sol_D[l_cell_no].spec[i].Dwt = 0.0; sol_D[l_cell_no].spec[i].dw_t = 0.0; + sol_D[l_cell_no].spec[i].dw_a_v_dif = 0.0; sol_D[l_cell_no].spec[i].erm_ddl = 0.0; sol_D[l_cell_no].count_exch_spec = sol_D[l_cell_no].count_spec = 0; } sol_D[l_cell_no].tk_x = tk_x; - viscos_f = viscos_il_f = 1.0; + viscos_f0 = viscos_il_f0 = viscos_f = viscos_il_f = 1.0; if (l_cell_no == 0) { por = cell_data[1].por; @@ -1883,10 +1885,10 @@ fill_spec(int l_cell_no, int ref_cell) por_il = cell_data[l_cell_no].por_il; } if (por < multi_Dpor_lim) - por = viscos_f = 0.0; + por = viscos_f0 = viscos_f = 0.0; if (por_il < interlayer_Dpor_lim) - por_il = viscos_il_f = 0.0; + por_il = viscos_il_f0 = viscos_il_f = 0.0; /* * 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 @@ -1898,10 +1900,14 @@ fill_spec(int l_cell_no, int ref_cell) /* * put temperature factor in por_factor which corrects for porous medium... */ - dum = viscos_0_25 / viscos; - viscos_f *= dum; - viscos_il_f *= dum; - sol_D[l_cell_no].viscos_f = dum; + dum = viscos_0_25 / viscos_0; + dum2 = viscos_0 / viscos; + viscos_f0 *= dum; + viscos_il_f0 *= dum; + sol_D[l_cell_no].viscos_f0 = dum; + viscos_f *= dum2; + viscos_il_f *= dum2; + sol_D[l_cell_no].viscos_f = dum2; count_spec = count_exch_spec = 0; /* @@ -2002,6 +2008,8 @@ fill_spec(int l_cell_no, int ref_cell) else sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr2->dw * viscos_il_f; } + if (s_ptr2->dw_a_v_dif) + sol_D[l_cell_no].spec[count_spec].dw_a_v_dif = s_ptr2->dw_a_v_dif; //if (implicit) // && name_ret.second && (l_cell_no > 1 || (l_cell_no == 1 && bcon_first != 2))) //{ @@ -2089,22 +2097,27 @@ fill_spec(int l_cell_no, int ref_cell) sol_D[l_cell_no].spec[count_spec].lg = s_ptr->lg; sol_D[l_cell_no].spec[count_spec].z = s_ptr->z; if (s_ptr->dw == 0) - sol_D[l_cell_no].spec[count_spec].Dwt = default_Dw * viscos_f; + sol_D[l_cell_no].spec[count_spec].Dwt = default_Dw; else { if (s_ptr->dw_t) { sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw * - exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15) * viscos_f; + exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15); sol_D[l_cell_no].spec[count_spec].dw_t = s_ptr->dw_t; } else - sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw * viscos_f; + sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw; + } + if (s_ptr->dw_a_v_dif) + { + sol_D[l_cell_no].spec[count_spec].dw_a_v_dif = s_ptr->dw_a_v_dif; + sol_D[l_cell_no].spec[count_spec].Dwt *= pow(viscos_0 / viscos, s_ptr->dw_a_v_dif); } if (correct_Dw) { //calc_SC(); // removed that neutral species are corrected as if z = 1, but is viscosity-dependent - sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw_corr * viscos_f; + sol_D[l_cell_no].spec[count_spec].Dwt = s_ptr->dw_corr; } if (l_cell_no <= count_cells + 1 && sol_D[l_cell_no].spec[count_spec].Dwt * pow(por, multi_Dn) > diffc_max) diffc_max = sol_D[l_cell_no].spec[count_spec].Dwt * pow(por, multi_Dn); @@ -4272,7 +4285,11 @@ 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 / ct[icell].visc1; + dum = ct[icell].visc1; + if (sol_D[icell].spec[i].dw_a_v_dif) + dum = pow(dum, sol_D[icell].spec[i].dw_a_v_dif); + g_i *= sol_D[icell].spec[i].erm_ddl / dum; + //g_i *= sol_D[icell].spec[i].erm_ddl / ct[icell].visc1; } if (dl_aq2) { @@ -4295,7 +4312,11 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) } } } - g_j *= sol_D[icell].spec[i].erm_ddl / ct[icell].visc2; + dum = ct[icell].visc2; + if (sol_D[icell].spec[i].dw_a_v_dif) + dum = pow(dum, sol_D[icell].spec[i].dw_a_v_dif); + g_j *= sol_D[icell].spec[i].erm_ddl / dum; + //g_j *= sol_D[icell].spec[i].erm_ddl / ct[icell].visc2; } } @@ -4305,11 +4326,13 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) b_j *= sol_D[icell].spec[i].Dwt; else { - dum2 = sol_D[icell].spec[i].Dwt / sol_D[icell].viscos_f; + dum2 = sol_D[icell].spec[i].Dwt / sol_D[icell].viscos_f0; dum2 *= exp(sol_D[icell].spec[i].dw_t / sol_D[jcell].tk_x - sol_D[icell].spec[i].dw_t / sol_D[icell].tk_x); - dum2 *= sol_D[jcell].viscos_f; + dum2 *= sol_D[jcell].viscos_f0; b_j *= dum2; } + if (sol_D[icell].spec[i].dw_a_v_dif) + b_j *= pow(sol_D[jcell].viscos_f / sol_D[icell].viscos_f, sol_D[icell].spec[i].dw_a_v_dif); calc_b_ij(icell, jcell, k, b_i, b_j, g_i, g_j, f_free_i, f_free_j, stagnant); k++; @@ -4388,7 +4411,11 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) } } } - g_i *= sol_D[jcell].spec[j].erm_ddl / ct[icell].visc1; + dum = ct[icell].visc1; + if (sol_D[icell].spec[j].dw_a_v_dif) + dum = pow(dum, sol_D[icell].spec[j].dw_a_v_dif); + g_i *= sol_D[jcell].spec[j].erm_ddl / dum; + //g_i *= sol_D[jcell].spec[j].erm_ddl / ct[icell].visc1; } if (dl_aq2) { @@ -4396,7 +4423,11 @@ 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 / ct[icell].visc2; + dum = ct[icell].visc2; + if (sol_D[icell].spec[j].dw_a_v_dif) + dum = pow(dum, sol_D[icell].spec[j].dw_a_v_dif); + g_j *= sol_D[jcell].spec[j].erm_ddl / dum; + //g_j *= sol_D[jcell].spec[j].erm_ddl / ct[icell].visc2; } } b_i = A1; @@ -4405,11 +4436,14 @@ find_J(int icell, int jcell, LDBLE mixf, LDBLE DDt, int stagnant) b_i *= sol_D[jcell].spec[j].Dwt; else { - dum2 = sol_D[jcell].spec[j].Dwt / sol_D[jcell].viscos_f; + dum2 = sol_D[jcell].spec[j].Dwt / sol_D[jcell].viscos_f0; dum2 *= exp(sol_D[jcell].spec[j].dw_t / sol_D[icell].tk_x - sol_D[jcell].spec[j].dw_t / sol_D[jcell].tk_x); - dum2 *= sol_D[icell].viscos_f; + dum2 *= sol_D[icell].viscos_f0; b_i *= dum2; } + if (sol_D[icell].spec[i].dw_a_v_dif) + b_i *= pow(sol_D[icell].viscos_f / sol_D[jcell].viscos_f, sol_D[icell].spec[i].dw_a_v_dif); + calc_b_ij(icell, jcell, k, b_i, b_j, g_i, g_j, f_free_i, f_free_j, stagnant); k++; @@ -4482,7 +4516,11 @@ 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 / ct[icell].visc1; + dum = ct[icell].visc1; + if (sol_D[icell].spec[i].dw_a_v_dif) + dum = pow(dum, sol_D[icell].spec[i].dw_a_v_dif); + g_i *= sol_D[icell].spec[i].erm_ddl / dum; + //g_i *= sol_D[icell].spec[i].erm_ddl / ct[icell].visc1; } if (dl_aq2) { @@ -4490,7 +4528,11 @@ 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 / ct[icell].visc2; + dum = ct[icell].visc2; + if (sol_D[icell].spec[j].dw_a_v_dif) + dum = pow(dum, sol_D[icell].spec[j].dw_a_v_dif); + g_j *= sol_D[jcell].spec[j].erm_ddl / dum; + //g_j *= sol_D[jcell].spec[j].erm_ddl / ct[icell].visc2; } } b_i = A1 * sol_D[icell].spec[i].Dwt; @@ -4874,12 +4916,11 @@ Step (from cell 1 to count_cells + 1): LDBLE lav, A_ij, por, Dp1, Dp2; cxxMix * mix_ptr; cxxSurface *surface_ptr1, *surface_ptr2; - LDBLE viscos_f; + LDBLE viscos_f0; /* * temperature and viscosity correction for MCD coefficient, D_T = D_298 * viscos_298 / viscos */ - viscos_f = viscos_0; - viscos_f = viscos_0_25 / viscos_f; + viscos_f0 = viscos_0_25 / viscos_0; //n1 = 0; //n2 = n1 + 1; @@ -5089,7 +5130,7 @@ Step (from cell 1 to count_cells + 1): Dp2 = (Dp2 + Dp1) / 2; /* and the mixing factor... */ - mcd_mixf = Dp2 * viscos_f * A_ij * DDt / lav; + mcd_mixf = Dp2 * viscos_f0 * A_ij * DDt / lav; } mixf = mixf_store + mcd_mixf; @@ -5165,7 +5206,7 @@ Step (from cell 1 to count_cells + 1): Dp1 = (Dp1 + Dp2) / 2; /* and the mixing factor... */ - mcd_mixf = Dp1 * viscos_f * A_ij * DDt / lav; + mcd_mixf = Dp1 * viscos_f0 * A_ij * DDt / lav; } mixf = mixf_store + mcd_mixf; @@ -5545,12 +5586,11 @@ diff_stag_surf(int mobile_cell) LDBLE Dp1, Dp2; cxxMix *mix_ptr; cxxSurface *surface_ptr1, *surface_ptr2; - LDBLE viscos_f; + LDBLE viscos_f0; /* * temperature and viscosity correction for MCD coefficient, D_T = D_298 * Tk * viscos_298 / (298 * viscos) */ - viscos_f = viscos_0; - viscos_f = viscos_0_25 / viscos_f; + viscos_f0 = viscos_0_25 / viscos_0; cxxSurface surface_n1, surface_n2; cxxSurface *surface_n1_ptr = &surface_n1; @@ -5698,7 +5738,7 @@ diff_stag_surf(int mobile_cell) if (multi_Dflag) { Dp2 = comp_k_ptr->Get_Dw() * - pow(cell_data[i2].por, multi_Dn) * viscos_f; + pow(cell_data[i2].por, multi_Dn) * viscos_f0; Dp1 = 0; if (surf1) { @@ -5708,7 +5748,7 @@ diff_stag_surf(int mobile_cell) if (strcmp(comp_k1_ptr->Get_formula().c_str(), comp_k_ptr->Get_formula().c_str()) != 0) continue; - Dp1 = comp_k1_ptr->Get_Dw() * pow(cell_data[i1].por, multi_Dn) * viscos_f; + Dp1 = comp_k1_ptr->Get_Dw() * pow(cell_data[i1].por, multi_Dn) * viscos_f0; break; } } @@ -5757,7 +5797,7 @@ diff_stag_surf(int mobile_cell) /* find diffusion coefficients of surfaces... */ if (multi_Dflag) { - Dp1 = comp_k_ptr->Get_Dw() * pow(cell_data[i1].por, multi_Dn) * viscos_f; + Dp1 = comp_k_ptr->Get_Dw() * pow(cell_data[i1].por, multi_Dn) * viscos_f0; Dp2 = 0; if (surf2) @@ -5768,7 +5808,7 @@ diff_stag_surf(int mobile_cell) if (strcmp(comp_k1_ptr->Get_formula().c_str(), comp_k_ptr->Get_formula().c_str()) != 0) continue; - Dp2 = comp_k1_ptr->Get_Dw() * pow(cell_data[i2].por, multi_Dn) * viscos_f; + Dp2 = comp_k1_ptr->Get_Dw() * pow(cell_data[i2].por, multi_Dn) * viscos_f0; break; } } @@ -6121,7 +6161,7 @@ viscosity(cxxSurface *surf_ptr) 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 + if (t3 < -1e-5) t3 = 0; Dc += t3; if (!surf_ptr) s_x[i]->dw_t_visc = dw_t_visc + t3; @@ -6186,10 +6226,10 @@ viscosity(cxxSurface *surf_ptr) V_an /= m_an; if (!V_Cl) V_Cl = calc_vm_Cl(); - if (V_an) + if (V_an && V_Cl) fan = 2 - V_an / V_Cl; - //else - // fan = 1; + else + fan = 1; if (Dc < 0) Dc = 0; // provisional... viscos += viscos_0 * fan * (Bc + Dc); From f38c4d03c5aa7d2c6ccd3062e82ba795909b3369 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Sun, 14 Apr 2024 18:23:10 -0600 Subject: [PATCH 2/5] Tony's update to example 21 --- examples/ex21 | 46 +++-- examples/ex21.out | 496 +++++++++++++--------------------------------- examples/radial | 110 ++++------ 3 files changed, 194 insertions(+), 458 deletions(-) diff --git a/examples/ex21 b/examples/ex21 index 28d33213f..619473988 100644 --- a/examples/ex21 +++ b/examples/ex21 @@ -1,6 +1,9 @@ +#DATABASE ../database/phreeqc.dat TITLE Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201 +# NEW: viscosity effects in solution and Donnan EDL, (and, possibly correct co-ion in Donnan layer to the DLVO values) + +KNOBS; -tol 1e-16; -diagonal_scale true -KNOBS; -tol 1e-16 SOLUTION_MASTER_SPECIES # element species alk gfw_formula element_gfw Hto Hto 0.0 20 20 @@ -8,14 +11,14 @@ SOLUTION_MASTER_SPECIES Cl_tr Cl_tr- 0.0 36 36 Cs Cs+ 0.0 132.905 132.905 SOLUTION_SPECIES - Hto = Hto; log_k 0; -gamma 1e6 0; -dw 2.236e-9 - # Na_tr+ = Na_tr+; log_k 0; -gamma 4.0 0.075; -dw 1.33e-9; -erm_ddl 1.23 - # Cl_tr- = Cl_tr-; log_k 0; -gamma 3.5 0.015; -dw 1.31e-9 # dw = dw(water) / 1.55 = 2.03e-9 / 1.55 - # Cs+ = Cs+; log_k 0; -gamma 3.5 0.015; -dw 2.07e-9; -erm_ddl 1.23 -# adapted for the harmonic mean calc's in version 3.4.2 - Na_tr+ = Na_tr+; log_k 0; -gamma 4.0 0.075; -dw 1.33e-9; -erm_ddl 1.6 - Cl_tr- = Cl_tr-; log_k 0; -gamma 3.5 0.015; -dw 1.18e-9 # dw = dw(water) / 1.72 = 2.03e-9 / 1.72 - Cs+ = Cs+; log_k 0; -gamma 3.5 0.015; -dw 2.07e-9; -erm_ddl 1.6 +# start with finding tortuosity from HTO + Hto = Hto; log_k 0; -gamma 1e5 0; -dw 2.3e-9 0 0 0 0 0 0.5 # diffusion coefficient is multiplied by (viscos_0 /viscos)^0.5 +# estimate f_free and f_DL_charge, increase tortuosity + Cl_tr- = Cl_tr-; log_k 0; -gamma 3.5 0.015; -dw 1.17e-9 0 0 0 0 0 0.5 # increase tortuosity for anions: 2.03e-9 / 1.73 +# use erm_ddl to fit Na + Na_tr+ = Na_tr+; log_k 0; -gamma 4.0 0.075; -dw 1.33e-9 0 0 0 0 0 0.5 ; -erm_ddl 1.39 +# use interlayer diffusion to fit Cs + Cs+ = Cs+; log_k 0; -gamma 3.5 0.015; -dw 2.07e-9 0 0 0 0 0 0.5 ; -erm_ddl 1.39 SURFACE_MASTER_SPECIES Su_fes Su_fes- # Frayed Edge Sites Su_ii Su_ii- # Type II sites of intermediate strength @@ -49,7 +52,7 @@ SOLUTION 3 tracer solution pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 -# uncomment tracer concentrations and kg water 1 by 1... +# uncomment tracer concentrations and kg water 1 by 1... (the experimental water volumes are different) Hto 1.14e-6; -water 0.2 # Cl_tr 2.505e-2; -water 0.502 # Cs 1; Na_tr 1.87e-7; -water 1.02 @@ -79,7 +82,9 @@ USER_PUNCH # 140 CEC = 0.12 * rho_b_eps # CEC / (eq/L porewater) # adapted for the harmonic mean calc's in version 3.4.2 140 CEC = 0.09 * rho_b_eps # CEC / (eq/L porewater) -150 A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater) +150 A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater) +151 correct_$ = ' false' +# 152 correct_$ = ' true' # if 'true' correct the co-ion concentrations in the Donnan volume 160 DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4) 170 DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs' @@ -101,20 +106,19 @@ USER_PUNCH 310 READ profile_y2$(1), profile_y2$(2), profile_y2$(3), profile_y2$(4) # Define model parameters... -350 Dw = 2.5e-9 # default tracer diffusion coefficient / (m²/s) +350 Dw = 2.5e-9 # default tracer diffusion coefficient / (m²/s) 360 nfilt1 = 1 # number of cells in filter 1 370 nfilt2 = 1 # number of cells in filter 2 380 nclay = 11 # number of clay cells -390 f_free = 0.117 # fraction of free pore water (0.01 - 1) +390 f_free = 0.02 # fraction of free pore water (0.01 - 1) 400 f_DL_charge = 0.45 # fraction of CEC charge in electrical double layer -410 tort_n = -0.99 # exponent in Archie's law, -1.045 without filters +# 400 f_free = 0.1 : f_DL_charge = 0.47 # higher f_free ===> higher f_DL_charge, found from Cl- and Na+ +410 tort_n = -0.975 # exponent in Archie's law, found from HTO 420 G_clay = por_clay^tort_n # geometrical factor -430 interlayer_D$ = 'false' # 'true' or 'false' for interlayer diffusion -# 440 G_IL = 700 # geometrical factor for clay interlayers - # adapted for the harmonic mean calc's in version 3.4.2 -440 G_IL = 1300 # geometrical factor for clay interlayers +430 interlayer_D$ = 'true' # 'true' or 'false' for interlayer diffusion +440 G_IL = 1300 # geometrical factor for clay interlayers... the initial rise of Cs suggests stagnant water, see Appelo et al for the calculation 450 punch_time = 60 * 60 * 6 # punch time / seconds -460 profile$ = 'true' # 'true' or 'false' for c/x profile visualization +460 profile$ = 'false' # 'true' or 'false' for c/x profile visualization 470 IF nfilt1 = 0 THEN thickn_filter1 = 0 480 IF nfilt2 = 0 THEN thickn_filter2 = 0 @@ -165,7 +169,7 @@ USER_PUNCH 900 punch nl$ + ' Su_ ' + TRIM(STR$(f_DL_charge * CEC * V_water)) + STR$(A_por) + ' ' + STR$(V_water) 910 punch nl$ + ' Su_ii ' + TRIM(STR$(7.88e-4 * rho_b_eps * V_water)) 920 punch nl$ + ' Su_fes ' + TRIM(STR$(7.4e-5 * rho_b_eps * V_water)) -930 IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por)) +930 IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por)) + ' viscosity calc' + ' correct ' + correct_$ 940 punch nl$ + 'EXCHANGE ' + num$ + ' -equil ' + num$ 950 punch nl$ + ' X ' + TRIM(STR$((1 - f_DL_charge) * CEC * V_water)) + nl$ 960 r1 = r1 + x @@ -197,7 +201,7 @@ USER_PUNCH # Define mixing factors for the diffusive flux between cells 1 and 2: # J_12 = -2 * Dw / (x_1 / g_1 + x_2 / g_2) * (c_2 - c_1) - # Multiply with dt * A / (V = 1e-3 m³). (Actual volumes are given with SOLUTION; -water) + # Multiply with dt * A / (V = 1e-3 m³). (Actual volumes are given with SOLUTION; -water) # Use harmonic mean: g_1 = por_1 / G_1, g_2 = por_2 / G_2, x_1 = Delta(x_1), etc. 1400 IF nfilt1 > 0 THEN gf1 = por_filter1 / G_filter1 1410 IF nfilt2 > 0 THEN gf2 = por_filter2 / G_filter2 diff --git a/examples/ex21.out b/examples/ex21.out index b97d6ce4b..44e054a06 100644 --- a/examples/ex21.out +++ b/examples/ex21.out @@ -1,4 +1,4 @@ - Input file: ../examples/ex21 + Input file: ex21 Output file: ex21.out Database file: ../database/phreeqc.dat @@ -13,15 +13,18 @@ Reading data base. EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES + CALCULATE_VALUES RATES END ------------------------------------ Reading input data for simulation 1. ------------------------------------ + DATABASE ../database/phreeqc.dat TITLE Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201 KNOBS tolerance 1e-16 + diagonal_scale true SOLUTION_MASTER_SPECIES Hto Hto 0.0 20 20 Na_tr Na_tr+ 0.0 22 22 @@ -30,22 +33,22 @@ Reading input data for simulation 1. SOLUTION_SPECIES Hto = Hto log_k 0 - gamma 1e6 0 - dw 2.236e-9 - Na_tr+ = Na_tr+ - log_k 0 - gamma 4.0 0.075 - dw 1.33e-9 - erm_ddl 1.6 + gamma 1e5 0 + dw 2.3e-9 0 0 0 0 0 0.5 # diffusion coefficient is multiplied by (viscos_0 /viscos)^0.5 Cl_tr- = Cl_tr- log_k 0 gamma 3.5 0.015 - dw 1.18e-9 # dw = dw(water) / 1.72 = 2.03e-9 / 1.72 + dw 1.17e-9 0 0 0 0 0 0.5 # increase tortuosity for anions: 2.03e-9 / 1.73 + Na_tr+ = Na_tr+ + log_k 0 + gamma 4.0 0.075 + dw 1.33e-9 0 0 0 0 0 0.5 + erm_ddl 1.39 Cs+ = Cs+ log_k 0 gamma 3.5 0.015 - dw 2.07e-9 - erm_ddl 1.6 + dw 2.07e-9 0 0 0 0 0 0.5 + erm_ddl 1.39 SURFACE_MASTER_SPECIES Su_fes Su_fes- # Frayed Edge Sites Su_ii Su_ii- # Type II sites of intermediate strength @@ -107,15 +110,15 @@ Initial solution 0. column with only cell 1, two boundary solutions 0 and 2. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 123 - Density (g/cm³) = 0.99708 + Specific Conductance (µS/cm, 25°C) = 122 + Density (g/cm³) = 0.99708 Volume (L) = 1.00298 Viscosity (mPa s) = 0.89026 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.000e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.417e-09 - Temperature (°C) = 25.00 + Temperature (°C) = 25.00 Electrical balance (eq) = -1.417e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 @@ -198,7 +201,8 @@ Reading input data for simulation 2. 120 por_clay = 0.159 130 rho_b_eps = 2.7 * (1 - por_clay) / por_clay # clay bulk density / porosity / (kg/L) 140 CEC = 0.09 * rho_b_eps # CEC / (eq/L porewater) - 150 A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater) + 150 A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater) + 151 correct_$ = ' false' 160 DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4) 170 DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs' 180 READ tracer$(1), tracer$(2), tracer$(3), tracer$(4) @@ -212,18 +216,18 @@ Reading input data for simulation 2. 290 READ profile_y1$(1), profile_y1$(2), profile_y1$(3), profile_y1$(4) 300 DATA '0 1.2e-9', '0 2.5e-5', '0 6e-10', '0 auto' 310 READ profile_y2$(1), profile_y2$(2), profile_y2$(3), profile_y2$(4) - 350 Dw = 2.5e-9 # default tracer diffusion coefficient / (m²/s) + 350 Dw = 2.5e-9 # default tracer diffusion coefficient / (m²/s) 360 nfilt1 = 1 # number of cells in filter 1 370 nfilt2 = 1 # number of cells in filter 2 380 nclay = 11 # number of clay cells - 390 f_free = 0.117 # fraction of free pore water (0.01 - 1) + 390 f_free = 0.02 # fraction of free pore water (0.01 - 1) 400 f_DL_charge = 0.45 # fraction of CEC charge in electrical double layer - 410 tort_n = -0.99 # exponent in Archie's law, -1.045 without filters + 410 tort_n = -0.975 # exponent in Archie's law, found from HTO 420 G_clay = por_clay^tort_n # geometrical factor - 430 interlayer_D$ = 'false' # 'true' or 'false' for interlayer diffusion - 440 G_IL = 1300 # geometrical factor for clay interlayers + 430 interlayer_D$ = 'true' # 'true' or 'false' for interlayer diffusion + 440 G_IL = 1300 # geometrical factor for clay interlayers... the initial rise of Cs suggests stagnant water, see Appelo et al for the calculation 450 punch_time = 60 * 60 * 6 # punch time / seconds - 460 profile$ = 'true' # 'true' or 'false' for c/x profile visualization + 460 profile$ = 'false' # 'true' or 'false' for c/x profile visualization 470 IF nfilt1 = 0 THEN thickn_filter1 = 0 480 IF nfilt2 = 0 THEN thickn_filter2 = 0 490 IF tot("Hto") > 1e-10 THEN tracer = 1 ELSE IF tot("Cl_tr") > 1e-10 THEN tracer = 2 ELSE tracer = 3 @@ -264,7 +268,7 @@ Reading input data for simulation 2. 900 punch nl$ + ' Su_ ' + TRIM(STR$(f_DL_charge * CEC * V_water)) + STR$(A_por) + ' ' + STR$(V_water) 910 punch nl$ + ' Su_ii ' + TRIM(STR$(7.88e-4 * rho_b_eps * V_water)) 920 punch nl$ + ' Su_fes ' + TRIM(STR$(7.4e-5 * rho_b_eps * V_water)) - 930 IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por)) + 930 IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por)) + ' viscosity calc' + ' correct ' + correct_$ 940 punch nl$ + 'EXCHANGE ' + num$ + ' -equil ' + num$ 950 punch nl$ + ' X ' + TRIM(STR$((1 - f_DL_charge) * CEC * V_water)) + nl$ 960 r1 = r1 + x @@ -433,16 +437,16 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. pH = 7.600 pe = 13.120 Equilibrium with O2(g) - Specific Conductance (µS/cm, 23°C) = 28957 - Density (g/cm³) = 1.01168 + Specific Conductance (µS/cm, 23°C) = 29068 + Density (g/cm³) = 1.01168 Volume (L) = 0.20146 - Viscosity (mPa s) = 0.96825 + Viscosity (mPa s) = 0.96933 Activity of water = 0.990 - Ionic strength (mol/kgw) = 3.653e-01 + Ionic strength (mol/kgw) = 3.633e-01 Mass of water (kg) = 2.000e-01 - Total carbon (mol/kg) = 4.811e-04 - Total CO2 (mol/kg) = 4.811e-04 - Temperature (°C) = 23.00 + Total carbon (mol/kg) = 4.808e-04 + Total CO2 (mol/kg) = 4.808e-04 + Temperature (°C) = 23.00 Electrical balance (eq) = -1.312e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.10 Iterations = 6 @@ -454,92 +458,94 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 5.191e-07 3.419e-07 -6.285 -6.466 -0.181 -3.26 - H+ 3.238e-08 2.512e-08 -7.490 -7.600 -0.110 0.00 + OH- 5.188e-07 3.419e-07 -6.285 -6.466 -0.181 -3.26 + H+ 3.237e-08 2.512e-08 -7.490 -7.600 -0.110 0.00 H2O 5.551e+01 9.899e-01 1.744 -0.004 0.000 18.06 -C(4) 4.811e-04 - HCO3- 3.809e-04 2.707e-04 -3.419 -3.568 -0.148 25.73 - CaHCO3+ 3.057e-05 2.214e-05 -4.515 -4.655 -0.140 9.84 - NaHCO3 2.383e-05 2.891e-05 -4.623 -4.539 0.084 28.00 - MgHCO3+ 2.149e-05 1.449e-05 -4.668 -4.839 -0.171 5.70 - CO2 1.499e-05 1.585e-05 -4.824 -4.800 0.024 34.33 - CaCO3 4.767e-06 5.185e-06 -5.322 -5.285 0.037 -14.61 - MgCO3 1.903e-06 2.070e-06 -5.721 -5.684 0.037 -17.09 - CO3-2 1.901e-06 4.849e-07 -5.721 -6.314 -0.593 -1.67 - SrHCO3+ 6.993e-07 4.970e-07 -6.155 -6.304 -0.148 (0) - SrCO3 3.448e-08 3.750e-08 -7.462 -7.426 0.037 -14.14 - (CO2)2 3.964e-12 4.312e-12 -11.402 -11.365 0.037 68.67 +C(4) 4.808e-04 + HCO3- 3.732e-04 2.653e-04 -3.428 -3.576 -0.148 25.30 + NaHCO3 3.141e-05 3.713e-05 -4.503 -4.430 0.073 31.75 + CaHCO3+ 3.053e-05 2.211e-05 -4.515 -4.655 -0.140 9.84 + MgHCO3+ 2.162e-05 1.458e-05 -4.665 -4.836 -0.171 5.70 + CO2 1.470e-05 1.553e-05 -4.833 -4.809 0.024 34.33 + CaCO3 4.764e-06 5.180e-06 -5.322 -5.286 0.036 -14.61 + MgCO3 1.916e-06 2.083e-06 -5.718 -5.681 0.036 -17.09 + CO3-2 1.860e-06 4.753e-07 -5.731 -6.323 -0.593 -1.75 + SrHCO3+ 6.993e-07 4.972e-07 -6.155 -6.303 -0.148 (0) + KHCO3 1.203e-07 1.212e-07 -6.920 -6.916 0.003 41.01 + SrCO3 3.451e-08 3.752e-08 -7.462 -7.426 0.036 -14.14 + (CO2)2 3.810e-12 4.142e-12 -11.419 -11.383 0.036 68.67 Ca 2.580e-02 - Ca+2 2.384e-02 6.616e-03 -1.623 -2.179 -0.557 -17.02 - CaSO4 1.923e-03 2.092e-03 -2.716 -2.679 0.037 7.42 - CaHCO3+ 3.057e-05 2.214e-05 -4.515 -4.655 -0.140 9.84 - CaCO3 4.767e-06 5.185e-06 -5.322 -5.285 0.037 -14.61 - CaOH+ 5.916e-08 4.327e-08 -7.228 -7.364 -0.136 (0) - CaHSO4+ 4.591e-10 3.358e-10 -9.338 -9.474 -0.136 (0) + Ca+2 2.427e-02 6.744e-03 -1.615 -2.171 -0.556 -17.03 + CaSO4 1.495e-03 1.625e-03 -2.825 -2.789 0.036 7.42 + CaHCO3+ 3.053e-05 2.211e-05 -4.515 -4.655 -0.140 9.84 + CaCO3 4.764e-06 5.180e-06 -5.322 -5.286 0.036 -14.61 + CaOH+ 6.029e-08 4.411e-08 -7.220 -7.355 -0.136 (0) + CaHSO4+ 3.566e-10 2.609e-10 -9.448 -9.584 -0.136 (0) Cl 3.000e-01 - Cl- 3.000e-01 2.017e-01 -0.523 -0.695 -0.172 18.53 - HCl 1.235e-09 1.767e-09 -8.908 -8.753 0.155 (0) + Cl- 3.000e-01 2.018e-01 -0.523 -0.695 -0.172 18.53 + HCl 1.239e-09 1.768e-09 -8.907 -8.752 0.155 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.617 -44.580 0.037 28.61 + H2 0.000e+00 0.000e+00 -44.617 -44.580 0.036 28.61 Hto 1.140e-09 Hto 1.140e-09 1.140e-09 -8.943 -8.943 0.000 (0) K 1.610e-03 - K+ 1.595e-03 1.064e-03 -2.797 -2.973 -0.176 9.40 - KSO4- 1.464e-05 7.267e-06 -4.834 -5.139 -0.304 29.98 + K+ 1.584e-03 1.057e-03 -2.800 -2.976 -0.176 9.40 + KSO4- 2.634e-05 2.196e-05 -4.579 -4.658 -0.079 13.22 + KHCO3 1.203e-07 1.212e-07 -6.920 -6.916 0.003 41.01 Mg 1.690e-02 - Mg+2 1.509e-02 4.612e-03 -1.821 -2.336 -0.515 -20.64 - MgSO4 1.750e-03 2.071e-03 -2.757 -2.684 0.073 -1.17 - Mg(SO4)2-2 4.016e-05 1.278e-05 -4.396 -4.894 -0.497 46.11 - MgHCO3+ 2.149e-05 1.449e-05 -4.668 -4.839 -0.171 5.70 - MgCO3 1.903e-06 2.070e-06 -5.721 -5.684 0.037 -17.09 - MgOH+ 7.495e-07 5.502e-07 -6.125 -6.259 -0.134 (0) + Mg+2 1.548e-02 4.737e-03 -1.810 -2.324 -0.514 -20.64 + MgSO4 1.371e-03 1.621e-03 -2.863 -2.790 0.073 -8.62 + Mg(SO4)2-2 2.393e-05 7.622e-06 -4.621 -5.118 -0.497 27.97 + MgHCO3+ 2.162e-05 1.458e-05 -4.665 -4.836 -0.171 5.70 + MgCO3 1.916e-06 2.083e-06 -5.718 -5.681 0.036 -17.09 + MgOH+ 7.695e-07 5.652e-07 -6.114 -6.248 -0.134 (0) Na 2.400e-01 - Na+ 2.374e-01 1.721e-01 -0.624 -0.764 -0.140 -0.85 - NaSO4- 2.562e-03 1.263e-03 -2.591 -2.899 -0.307 18.52 - NaHCO3 2.383e-05 2.891e-05 -4.623 -4.539 0.084 28.00 - NaOH 5.408e-18 5.883e-18 -17.267 -17.230 0.037 (0) -O(0) 2.437e-04 - O2 1.218e-04 1.325e-04 -3.914 -3.878 0.037 30.24 + Na+ 2.347e-01 1.701e-01 -0.629 -0.769 -0.140 -0.85 + NaSO4- 5.252e-03 3.746e-03 -2.280 -2.426 -0.147 2.97 + NaHCO3 3.141e-05 3.713e-05 -4.503 -4.430 0.073 31.75 + NaOH 5.351e-18 5.818e-18 -17.272 -17.235 0.036 (0) +O(0) 2.438e-04 + O2 1.219e-04 1.325e-04 -3.914 -3.878 0.036 30.24 S(6) 1.410e-02 - SO4-2 7.729e-03 1.805e-03 -2.112 -2.743 -0.632 16.64 - NaSO4- 2.562e-03 1.263e-03 -2.591 -2.899 -0.307 18.52 - CaSO4 1.923e-03 2.092e-03 -2.716 -2.679 0.037 7.42 - MgSO4 1.750e-03 2.071e-03 -2.757 -2.684 0.073 -1.17 - SrSO4 4.061e-05 4.418e-05 -4.391 -4.355 0.037 24.16 - Mg(SO4)2-2 4.016e-05 1.278e-05 -4.396 -4.894 -0.497 46.11 - KSO4- 1.464e-05 7.267e-06 -4.834 -5.139 -0.304 29.98 - HSO4- 5.771e-09 4.222e-09 -8.239 -8.374 -0.136 40.64 - CaHSO4+ 4.591e-10 3.358e-10 -9.338 -9.474 -0.136 (0) + SO4-2 5.877e-03 1.376e-03 -2.231 -2.861 -0.631 32.28 + NaSO4- 5.252e-03 3.746e-03 -2.280 -2.426 -0.147 2.97 + CaSO4 1.495e-03 1.625e-03 -2.825 -2.789 0.036 7.42 + MgSO4 1.371e-03 1.621e-03 -2.863 -2.790 0.073 -8.62 + SrSO4 3.161e-05 3.437e-05 -4.500 -4.464 0.036 24.16 + KSO4- 2.634e-05 2.196e-05 -4.579 -4.658 -0.079 13.22 + Mg(SO4)2-2 2.393e-05 7.622e-06 -4.621 -5.118 -0.497 27.97 + HSO4- 4.398e-09 3.217e-09 -8.357 -8.493 -0.136 40.64 + CaHSO4+ 3.566e-10 2.609e-10 -9.448 -9.584 -0.136 (0) Sr 5.050e-04 - Sr+2 4.637e-04 1.285e-04 -3.334 -3.891 -0.557 -16.73 - SrSO4 4.061e-05 4.418e-05 -4.391 -4.355 0.037 24.16 - SrHCO3+ 6.993e-07 4.970e-07 -6.155 -6.304 -0.148 (0) - SrCO3 3.448e-08 3.750e-08 -7.462 -7.426 0.037 -14.14 - SrOH+ 3.705e-10 2.598e-10 -9.431 -9.585 -0.154 (0) + Sr+2 4.727e-04 1.312e-04 -3.325 -3.882 -0.557 -16.74 + SrSO4 3.161e-05 3.437e-05 -4.500 -4.464 0.036 24.16 + SrHCO3+ 6.993e-07 4.972e-07 -6.155 -6.303 -0.148 (0) + SrCO3 3.451e-08 3.752e-08 -7.462 -7.426 0.036 -14.14 + SrOH+ 3.781e-10 2.652e-10 -9.422 -9.576 -0.154 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(296 K, 1 atm) - Anhydrite -0.67 -4.92 -4.26 CaSO4 + Anhydrite -0.78 -5.03 -4.26 CaSO4 Aragonite -0.17 -8.49 -8.32 CaCO3 - Arcanite -6.78 -8.69 -1.91 K2SO4 + Arcanite -6.91 -8.81 -1.91 K2SO4 Calcite -0.03 -8.49 -8.47 CaCO3 - Celestite 0.01 -6.63 -6.65 SrSO4 - CO2(g) -3.36 -4.80 -1.44 CO2 + Celestite -0.10 -6.74 -6.65 SrSO4 + CO2(g) -3.36 -4.81 -1.44 CO2 Dolomite -0.09 -17.14 -17.05 CaMg(CO3)2 - Epsomite -3.36 -5.11 -1.75 MgSO4:7H2O - Gypsum -0.35 -4.93 -4.58 CaSO4:2H2O + Epsomite -3.47 -5.22 -1.75 MgSO4:7H2O + Gypsum -0.46 -5.04 -4.58 CaSO4:2H2O H2(g) -41.48 -44.58 -3.10 H2 H2O(g) -1.56 -0.00 1.55 H2O Halite -3.03 -1.46 1.57 NaCl - Hexahydrite -3.54 -5.11 -1.57 MgSO4:6H2O - Kieserite -3.91 -5.08 -1.17 MgSO4:H2O - Mirabilite -2.99 -4.32 -1.33 Na2SO4:10H2O + Hexahydrite -3.64 -5.21 -1.57 MgSO4:6H2O + Kieserite -4.02 -5.19 -1.17 MgSO4:H2O + Mirabilite -3.12 -4.44 -1.33 Na2SO4:10H2O O2(g) -1.00 -3.88 -2.88 O2 Pressure 0.1 atm, phi 1.000 Strontianite -0.94 -10.21 -9.27 SrCO3 Sylvite -4.56 -3.67 0.89 KCl - Thenardite -3.98 -4.27 -0.29 Na2SO4 + Thenardite -4.11 -4.40 -0.29 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -574,7 +580,7 @@ Reading input data for simulation 3. Fe(2) 0.0 Alkalinity 0.476 SOLUTION 5 - water 7.7322e-05 + water 1.3217e-05 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -592,12 +598,12 @@ Reading input data for simulation 3. Su_ 3.8224e-04 5.2840e+05 6.6087e-04 Su_ii 7.4371e-06 Su_fes 6.9841e-07 - donnan 1.6711e-09 + donnan 1.8546e-09 viscosity calc correct false EXCHANGE 5 equilibrate 5 X 4.6718e-04 SOLUTION 6 - water 9.5113e-05 + water 1.6259e-05 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -615,12 +621,12 @@ Reading input data for simulation 3. Su_ 4.7019e-04 5.2840e+05 8.1293e-04 Su_ii 9.1484e-06 Su_fes 8.5911e-07 - donnan 1.6711e-09 + donnan 1.8546e-09 viscosity calc correct false EXCHANGE 6 equilibrate 6 X 5.7468e-04 SOLUTION 7 - water 1.1291e-04 + water 1.9300e-05 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -638,12 +644,12 @@ Reading input data for simulation 3. Su_ 5.5814e-04 5.2840e+05 9.6500e-04 Su_ii 1.0860e-05 Su_fes 1.0198e-06 - donnan 1.6711e-09 + donnan 1.8546e-09 viscosity calc correct false EXCHANGE 7 equilibrate 7 X 6.8218e-04 SOLUTION 8 - water 1.3070e-04 + water 2.2341e-05 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -661,12 +667,12 @@ Reading input data for simulation 3. Su_ 6.4610e-04 5.2840e+05 1.1171e-03 Su_ii 1.2571e-05 Su_fes 1.1805e-06 - donnan 1.6711e-09 + donnan 1.8546e-09 viscosity calc correct false EXCHANGE 8 equilibrate 8 X 7.8967e-04 SOLUTION 9 - water 1.4849e-04 + water 2.5383e-05 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -684,12 +690,12 @@ Reading input data for simulation 3. Su_ 7.3405e-04 5.2840e+05 1.2691e-03 Su_ii 1.4282e-05 Su_fes 1.3412e-06 - donnan 1.6711e-09 + donnan 1.8546e-09 viscosity calc correct false EXCHANGE 9 equilibrate 9 X 8.9717e-04 SOLUTION 10 - water 1.6628e-04 + water 2.8424e-05 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -707,12 +713,12 @@ Reading input data for simulation 3. Su_ 8.2200e-04 5.2840e+05 1.4212e-03 Su_ii 1.5994e-05 Su_fes 1.5019e-06 - donnan 1.6711e-09 + donnan 1.8546e-09 viscosity calc correct false EXCHANGE 10 equilibrate 10 X 1.0047e-03 SOLUTION 11 - water 1.8407e-04 + water 3.1465e-05 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -730,12 +736,12 @@ Reading input data for simulation 3. Su_ 9.0996e-04 5.2840e+05 1.5733e-03 Su_ii 1.7705e-05 Su_fes 1.6626e-06 - donnan 1.6711e-09 + donnan 1.8546e-09 viscosity calc correct false EXCHANGE 11 equilibrate 11 X 1.1122e-03 SOLUTION 12 - water 2.0186e-04 + water 3.4507e-05 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -753,12 +759,12 @@ Reading input data for simulation 3. Su_ 9.9791e-04 5.2840e+05 1.7253e-03 Su_ii 1.9416e-05 Su_fes 1.8233e-06 - donnan 1.6711e-09 + donnan 1.8546e-09 viscosity calc correct false EXCHANGE 12 equilibrate 12 X 1.2197e-03 SOLUTION 13 - water 2.1966e-04 + water 3.7548e-05 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -776,12 +782,12 @@ Reading input data for simulation 3. Su_ 1.0859e-03 5.2840e+05 1.8774e-03 Su_ii 2.1127e-05 Su_fes 1.9840e-06 - donnan 1.6711e-09 + donnan 1.8546e-09 viscosity calc correct false EXCHANGE 13 equilibrate 13 X 1.3272e-03 SOLUTION 14 - water 2.3745e-04 + water 4.0589e-05 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -799,12 +805,12 @@ Reading input data for simulation 3. Su_ 1.1738e-03 5.2840e+05 2.0295e-03 Su_ii 2.2839e-05 Su_fes 2.1448e-06 - donnan 1.6711e-09 + donnan 1.8546e-09 viscosity calc correct false EXCHANGE 14 equilibrate 14 X 1.4347e-03 SOLUTION 15 - water 2.5524e-04 + water 4.3631e-05 pH 7.6 pe 14 O2(g) -1.0 temp 23 @@ -822,7 +828,7 @@ Reading input data for simulation 3. Su_ 1.2618e-03 5.2840e+05 2.1815e-03 Su_ii 2.4550e-05 Su_fes 2.3055e-06 - donnan 1.6711e-09 + donnan 1.8546e-09 viscosity calc correct false EXCHANGE 15 equilibrate 15 X 1.5422e-03 @@ -874,29 +880,29 @@ Reading input data for simulation 3. MIX 3 4 6.6932e-04 MIX 4 - 5 1.9640e-04 + 5 2.0070e-04 MIX 5 - 6 1.5725e-04 + 6 1.6165e-04 MIX 6 - 7 1.8971e-04 + 7 1.9501e-04 MIX 7 - 8 2.2216e-04 + 8 2.2837e-04 MIX 8 - 9 2.5461e-04 + 9 2.6173e-04 MIX 9 - 10 2.8706e-04 + 10 2.9509e-04 MIX 10 - 11 3.1951e-04 + 11 3.2845e-04 MIX 11 - 12 3.5196e-04 + 12 3.6180e-04 MIX 12 - 13 3.8441e-04 + 13 3.9516e-04 MIX 13 - 14 4.1686e-04 + 14 4.2852e-04 MIX 14 - 15 4.4931e-04 + 15 4.6188e-04 MIX 15 - 16 7.7653e-04 + 16 7.9394e-04 MIX 16 17 4.2533e-03 END @@ -908,8 +914,8 @@ Reading input data for simulation 3. bcond 1 2 stagnant 15 timest 1.5429e+03 - multi_d true 2.5000e-09 1.5900e-01 0.0 9.9000e-01 - interlayer_d false 0.001 0.0 1300 + multi_d true 2.5000e-09 1.5900e-01 0.0 9.7500e-01 + interlayer_d true 0.001 0.0 1300 punch_frequency 14 punch_cells 17 USER_GRAPH 1 Example 21 @@ -928,245 +934,9 @@ WARNING: No porosities were read; used the value 1.59e-01 from -multi_D. 50 plot_xy days - dt / (2 * 3600 * 24), (a - get(2)) / dt / 8.2988e-03, color = Green, symbol = None 60 put(a, 2) 70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None - END -WARNING: -Calculating transport: 1 (mobile) cells, 1120 shifts, 1 mixruns... - - -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-17 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-15 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling ... - -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-17 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-15 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling ... - -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-17 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-15 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling ... - -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-17 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-15 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling ... - -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-17 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-15 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling ... - -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-17 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-15 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling ... - -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-17 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-15 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling ... - -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-17 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-15 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying diagonal scaling ... - - TRANSPORT - shifts 0 - punch_frequency 2 - punch_cells 3-17 - USER_GRAPH 1 -WARNING: No porosities were read; used the value 1.59e-01 from -multi_D. - -detach - USER_GRAPH 5 Example 21 - -chart_title "Hto Concentration Profile: Filter1 | Clay | Filter2" - -axis_scale x_axis 0 2.2220e+01 - -axis_scale y_axis 0 1.2e-9 - -axis_scale sy_axis 0 1.2e-9 - -axis_titles "DISTANCE, IN MILLIMETERS" "FREE PORE-WATER MOLALITY" "TOTAL MOLALITY" - -headings Hto_free Hto_tot - -plot_concentration_vs x - -initial_solutions true - 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14) - 20 IF (1 = 0 OR cell_no > 4) THEN GOTO 60 - 30 IF (cell_no = 4) THEN xval = xval + 0.5 * 1.8000e-03 - 40 IF (cell_no > 4 AND cell_no < 5) THEN xval = xval + 1.8000e-03 - 50 GOTO 200 - 60 IF (cell_no = 5) THEN xval = xval + 0.5 * 1.8000e-03 + 0.5 * 1.7109e-03 - 70 IF (cell_no > 5 AND cell_no < 16) THEN xval = xval + 1.7109e-03 ELSE GOTO 90 - 80 GOTO 200 - 90 IF (cell_no = 16) THEN xval = xval + 0.5 * 1.7109e-03 + 0.5 * 1.6000e-03 - 100 IF (cell_no > 16 AND cell_no <= 16) THEN xval = xval + 1.6000e-03 - 110 IF (cell_no = 17) THEN xval = xval + 0.5 * 1.6000e-03 - 200 y1 = TOT("Hto") - 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus - 220 IF cell_no = 3 THEN put(y1, 15) - 230 IF (cell_no < 5 OR cell_no > 15) THEN GOTO 400 - 240 y2 = SYS("Hto") / (tot("water") + edl("water")) - 250 REM y2 = y2 / 1.4281e+01# conc / kg solid - 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2 - 270 IF (cell_no > 6) THEN GOTO 400 - 280 IF 1 THEN plot_xy 1.8000e+00, get(15), color = Black, symbol = None - 290 IF 1 THEN plot_xy 2.0620e+01, get(15), color = Black, symbol = None - 300 put(0, 15) - 400 put(xval, 14) END WARNING: -Calculating transport: 1 (mobile) cells, 0 shifts, 1 mixruns... +Calculating transport: 1 (mobile) cells, 1120 shifts, 1 mixruns... END diff --git a/examples/radial b/examples/radial index decf7574b..dde9f8dc1 100644 --- a/examples/radial +++ b/examples/radial @@ -9,7 +9,7 @@ SOLUTION 4; -water 1.3963e-03 # cells in Opalinus Clay... -SOLUTION 5; -water 7.7322e-05 +SOLUTION 5; -water 1.3217e-05 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 @@ -17,11 +17,11 @@ SURFACE 5; -equil 5; Su_ 3.8224e-04 5.2840e+05 6.6087e-04 Su_ii 7.4371e-06 Su_fes 6.9841e-07 - -Donnan 1.6711e-09 + -Donnan 1.8546e-09 viscosity calc correct false EXCHANGE 5; -equil 5; X 4.6718e-04 -SOLUTION 6; -water 9.5113e-05 +SOLUTION 6; -water 1.6259e-05 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 @@ -29,11 +29,11 @@ SURFACE 6; -equil 6; Su_ 4.7019e-04 5.2840e+05 8.1293e-04 Su_ii 9.1484e-06 Su_fes 8.5911e-07 - -Donnan 1.6711e-09 + -Donnan 1.8546e-09 viscosity calc correct false EXCHANGE 6; -equil 6; X 5.7468e-04 -SOLUTION 7; -water 1.1291e-04 +SOLUTION 7; -water 1.9300e-05 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 @@ -41,11 +41,11 @@ SURFACE 7; -equil 7; Su_ 5.5814e-04 5.2840e+05 9.6500e-04 Su_ii 1.0860e-05 Su_fes 1.0198e-06 - -Donnan 1.6711e-09 + -Donnan 1.8546e-09 viscosity calc correct false EXCHANGE 7; -equil 7; X 6.8218e-04 -SOLUTION 8; -water 1.3070e-04 +SOLUTION 8; -water 2.2341e-05 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 @@ -53,11 +53,11 @@ SURFACE 8; -equil 8; Su_ 6.4610e-04 5.2840e+05 1.1171e-03 Su_ii 1.2571e-05 Su_fes 1.1805e-06 - -Donnan 1.6711e-09 + -Donnan 1.8546e-09 viscosity calc correct false EXCHANGE 8; -equil 8; X 7.8967e-04 -SOLUTION 9; -water 1.4849e-04 +SOLUTION 9; -water 2.5383e-05 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 @@ -65,11 +65,11 @@ SURFACE 9; -equil 9; Su_ 7.3405e-04 5.2840e+05 1.2691e-03 Su_ii 1.4282e-05 Su_fes 1.3412e-06 - -Donnan 1.6711e-09 + -Donnan 1.8546e-09 viscosity calc correct false EXCHANGE 9; -equil 9; X 8.9717e-04 -SOLUTION 10; -water 1.6628e-04 +SOLUTION 10; -water 2.8424e-05 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 @@ -77,11 +77,11 @@ SURFACE 10; -equil 10; Su_ 8.2200e-04 5.2840e+05 1.4212e-03 Su_ii 1.5994e-05 Su_fes 1.5019e-06 - -Donnan 1.6711e-09 + -Donnan 1.8546e-09 viscosity calc correct false EXCHANGE 10; -equil 10; X 1.0047e-03 -SOLUTION 11; -water 1.8407e-04 +SOLUTION 11; -water 3.1465e-05 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 @@ -89,11 +89,11 @@ SURFACE 11; -equil 11; Su_ 9.0996e-04 5.2840e+05 1.5733e-03 Su_ii 1.7705e-05 Su_fes 1.6626e-06 - -Donnan 1.6711e-09 + -Donnan 1.8546e-09 viscosity calc correct false EXCHANGE 11; -equil 11; X 1.1122e-03 -SOLUTION 12; -water 2.0186e-04 +SOLUTION 12; -water 3.4507e-05 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 @@ -101,11 +101,11 @@ SURFACE 12; -equil 12; Su_ 9.9791e-04 5.2840e+05 1.7253e-03 Su_ii 1.9416e-05 Su_fes 1.8233e-06 - -Donnan 1.6711e-09 + -Donnan 1.8546e-09 viscosity calc correct false EXCHANGE 12; -equil 12; X 1.2197e-03 -SOLUTION 13; -water 2.1966e-04 +SOLUTION 13; -water 3.7548e-05 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 @@ -113,11 +113,11 @@ SURFACE 13; -equil 13; Su_ 1.0859e-03 5.2840e+05 1.8774e-03 Su_ii 2.1127e-05 Su_fes 1.9840e-06 - -Donnan 1.6711e-09 + -Donnan 1.8546e-09 viscosity calc correct false EXCHANGE 13; -equil 13; X 1.3272e-03 -SOLUTION 14; -water 2.3745e-04 +SOLUTION 14; -water 4.0589e-05 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 @@ -125,11 +125,11 @@ SURFACE 14; -equil 14; Su_ 1.1738e-03 5.2840e+05 2.0295e-03 Su_ii 2.2839e-05 Su_fes 2.1448e-06 - -Donnan 1.6711e-09 + -Donnan 1.8546e-09 viscosity calc correct false EXCHANGE 14; -equil 14; X 1.4347e-03 -SOLUTION 15; -water 2.5524e-04 +SOLUTION 15; -water 4.3631e-05 pH 7.6; pe 14 O2(g) -1.0; temp 23 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 @@ -137,7 +137,7 @@ SURFACE 15; -equil 15; Su_ 1.2618e-03 5.2840e+05 2.1815e-03 Su_ii 2.4550e-05 Su_fes 2.3055e-06 - -Donnan 1.6711e-09 + -Donnan 1.8546e-09 viscosity calc correct false EXCHANGE 15; -equil 15; X 1.5422e-03 @@ -170,18 +170,18 @@ END # mixing factors... MIX 3; 4 6.6932e-04 -MIX 4; 5 1.9640e-04 -MIX 5; 6 1.5725e-04 -MIX 6; 7 1.8971e-04 -MIX 7; 8 2.2216e-04 -MIX 8; 9 2.5461e-04 -MIX 9; 10 2.8706e-04 -MIX 10; 11 3.1951e-04 -MIX 11; 12 3.5196e-04 -MIX 12; 13 3.8441e-04 -MIX 13; 14 4.1686e-04 -MIX 14; 15 4.4931e-04 -MIX 15; 16 7.7653e-04 +MIX 4; 5 2.0070e-04 +MIX 5; 6 1.6165e-04 +MIX 6; 7 1.9501e-04 +MIX 7; 8 2.2837e-04 +MIX 8; 9 2.6173e-04 +MIX 9; 10 2.9509e-04 +MIX 10; 11 3.2845e-04 +MIX 11; 12 3.6180e-04 +MIX 12; 13 3.9516e-04 +MIX 13; 14 4.2852e-04 +MIX 14; 15 4.6188e-04 +MIX 15; 16 7.9394e-04 MIX 16; 17 4.2533e-03 END TRANSPORT @@ -189,8 +189,8 @@ TRANSPORT -shifts 1120 -flow diff; -cells 1; -bcon 1 2; -stag 15 -time 1.5429e+03 - -multi_D true 2.5000e-09 1.5900e-01 0.0 9.9000e-01 - -interlayer_D false 0.001 0.0 1300 + -multi_D true 2.5000e-09 1.5900e-01 0.0 9.7500e-01 + -interlayer_D true 0.001 0.0 1300 -punch_fr 14; -punch_c 17 USER_GRAPH 1 Example 21 @@ -206,42 +206,4 @@ USER_GRAPH 1 Example 21 50 plot_xy days - dt / (2 * 3600 * 24), (a - get(2)) / dt / 8.2988e-03, color = Green, symbol = None 60 put(a, 2) 70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None -END -TRANSPORT - -shifts 0 - -punch_fr 2; -punch_c 3-17 -USER_GRAPH 1; -detach -USER_GRAPH 5 Example 21 - - -chart_title "Hto Concentration Profile: Filter1 | Clay | Filter2" - -axis_scale x_axis 0 2.2220e+01 - -axis_scale y_axis 0 1.2e-9 - -axis_scale sy_axis 0 1.2e-9 - -axis_titles "DISTANCE, IN MILLIMETERS" "FREE PORE-WATER MOLALITY" "TOTAL MOLALITY" - -headings Hto_free Hto_tot - -plot_concentration_vs x - -initial_solutions true - 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14) - 20 IF (1 = 0 OR cell_no > 4) THEN GOTO 60 - 30 IF (cell_no = 4) THEN xval = xval + 0.5 * 1.8000e-03 - 40 IF (cell_no > 4 AND cell_no < 5) THEN xval = xval + 1.8000e-03 - 50 GOTO 200 - 60 IF (cell_no = 5) THEN xval = xval + 0.5 * 1.8000e-03 + 0.5 * 1.7109e-03 - 70 IF (cell_no > 5 AND cell_no < 16) THEN xval = xval + 1.7109e-03 ELSE GOTO 90 - 80 GOTO 200 - 90 IF (cell_no = 16) THEN xval = xval + 0.5 * 1.7109e-03 + 0.5 * 1.6000e-03 - 100 IF (cell_no > 16 AND cell_no <= 16) THEN xval = xval + 1.6000e-03 - 110 IF (cell_no = 17) THEN xval = xval + 0.5 * 1.6000e-03 - 200 y1 = TOT("Hto") - 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus - 220 IF cell_no = 3 THEN put(y1, 15) - 230 IF (cell_no < 5 OR cell_no > 15) THEN GOTO 400 - 240 y2 = SYS("Hto") / (tot("water") + edl("water")) - 250 REM y2 = y2 / 1.4281e+01# conc / kg solid - 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2 - 270 IF (cell_no > 6) THEN GOTO 400 - 280 IF 1 THEN plot_xy 1.8000e+00, get(15), color = Black, symbol = None - 290 IF 1 THEN plot_xy 2.0620e+01, get(15), color = Black, symbol = None - 300 put(0, 15) - 400 put(xval, 14) END From 11d454d6beb05d6b423fe2f9f39978e81e765b45 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Mon, 15 Apr 2024 17:07:18 -0600 Subject: [PATCH 3/5] Issue resolution to be tested: Valgrind-Conditional jump or move depends on uninitialised value (SC) #48 --- src/basicsubs.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/basicsubs.cpp b/src/basicsubs.cpp index 11b540074..2111557cc 100644 --- a/src/basicsubs.cpp +++ b/src/basicsubs.cpp @@ -247,14 +247,15 @@ calc_SC(void) class species *s_ptr; int i; LDBLE ka, l_z, Dw, ff, sqrt_mu, a, a2, a3, av, v_Cl = 1; + SC = 0; sqrt_mu = sqrt(mu_x); bool Falk = false; s_ptr = s_search("H+"); + if (s_ptr == NULL) s_ptr = s_h3oplus; if (s_ptr == NULL) return(0); else if (s_ptr->dw_a3 > 24) Falk = true; - SC = 0; //LDBLE ta1, ta2, ta3, ta4; //for (i = 0; i < (int)this->s_x.size(); i++) //{ From d59404e20b1a709a4e9038b4b34d293255bad7dc Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Mon, 15 Apr 2024 20:28:18 -0600 Subject: [PATCH 4/5] updated RELEASE.TXT --- doc/RELEASE.TXT | 13 +++++++++++++ 1 file changed, 13 insertions(+) diff --git a/doc/RELEASE.TXT b/doc/RELEASE.TXT index 3af3db05d..53a367d72 100644 --- a/doc/RELEASE.TXT +++ b/doc/RELEASE.TXT @@ -1,4 +1,17 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@ + ----------------- + April 15, 2024 + ----------------- + PHREEQC: Fixed a memory error with iso.dat because it uses H3O+ instead of + H+. The SC variable was uninitialized in that situation. + + DATABASES: Amm.dat, phreeqc.dat, and pitzer.dat were updated with + revisions to viscosity and specific conductance. + + PhreeqcRM and IPhreeqc: Fixed bug with the temperature grid for llnl. Some + internal testing and list generators used the default temperature of 25C, + which caused an error if the temperature grid did not span 25C. + ----------------- March 25, 2024 ----------------- From 25a9fe5f9600361c037af5c419b3f5bc4fa0d15e Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Tue, 16 Apr 2024 22:08:12 -0600 Subject: [PATCH 5/5] fix for new Valgrind problem. Added a newer CEMDATA database for the database collection. --- .../CEMDATA18-31-03-2022-phaseVol.dat | 1394 +++++++++++++++++ src/basicsubs.cpp | 1 - 2 files changed, 1394 insertions(+), 1 deletion(-) create mode 100644 database/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat diff --git a/database/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat b/database/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat new file mode 100644 index 000000000..14c260118 --- /dev/null +++ b/database/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat @@ -0,0 +1,1394 @@ +# Cemdata18: A chemical thermodynamic database for hydrated Portland cements and alkali-activated materials +# Authors: Barbara Lothenbach, Dmitrii Kulik, Thomas Matschei, Magdalena Balonis, Luis Baquerizo, Belay Dilnesa, George Dan Miron, Rupert J. Myers +# Published in Cement and Concrete Research, 2018, in press +# +# Based on CEMDATA18 version 01 (09.10.2017) and PSI/Nagra 12/07 GEM format +# +# Exported to PHREEQC format using ThermoMatch (https://bitbucket.org/gems4/thermomatch) reactions generator and export modules +# +# Temperature dependence described by three-term analytical model +# Valid range : 0 - 100°C +# +# +# Phreeqc version date: 08.05.2018 +# update 03.12.2018 - added missing phases: zeoliteP_Ca, chabazite, M075SH, M15SH, zeoliteX, natrolite, zeoliteY +# update 08.01.2019 - corrected INFCNA formula and reaction; 23.09.2019 fixed logK to 17.4787 +# update 16.01.2019 - fixed a3 parameter from the logK analytical function (wrong converted from A[3]*ln(T) GEMS to +# phreeqc A[3]*log10(T); for phases aded in update update 03.12.2018) +# update 31.03.2022 - added missing C4FeCl2H10 (Fe Friedel's salt ideal composition) and reactions for Fe(OH)3(am) and Fe(OH)3(mic) with original source +# Hummel et al. (2002) Nagra/PSI Chemical Thermodynamic Data Base 01/01. Nagra Technical Report NTB 02-16 +# +# for questions contact: Barbara Lothenbach (barbara.lothenbach@empa.ch); G. Dan Miron (dan.miron@psi.ch) + +SOLUTION_MASTER_SPECIES + + +# +# elemen species alk gfw_formula element_gfw atomic number +# + + +Al AlO2- 0.0 AlO2 26.981541 # 13 +C CO3-2 0.0 CO3 12.0108 # 6 +# C(0) SCN- 0.0 SCN # +# C(-1) HCN 0.0 HCN # +C(+4) CO3-2 2.0 CO3 # +C(-4) CH4 0.0 CH4 # +Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 # +Ca Ca+2 0.0 Ca 40.077999 # 20 +Cl Cl- 0.0 Cl 35.452999 # 17 +Cl(-1) Cl- 0.0 Cl # +Cl(7) ClO4- 0.0 ClO4 # +Fe FeO2- 0.0 FeO2 55.845001 # 26 +# Fe(2) FeS 0.0 FeS # +Fe(3) FeO2- 0.0 FeO2 # +H H+ 0.0 H 1.00795 # 1 +H(0) H2 0.0 H2 # +H(1) H+ -1.0 H # +K K+ 0.0 K 39.098301 # 19 +Mg Mg+2 0.0 Mg 24.305 # 12 +N NO3- 0.0 NO3 14.0067 # 7 +N(-3) NH4+ 0.0 NH4 # +N(0) N2 0.0 N2 # +# N(-1) HCN 0.0 HCN # +N(+5) NO3- 0.0 NO3 # +Na Na+ 0.0 Na 22.989799 # 11 +O H2O 0.0 O2 15.9994 # 8 +O(0) O2 0.0 O2 # +O(-2) H2O 0.0 H2O # +S SO4-2 0.0 S 32.067001 # 16 +S(-2) HS- 1.0 HS # +# S(0) S 0.0 S # +S(2) S2O3-2 0.0 S2O3 # +S(4) SO3-2 0.0 SO3 # +S(6) SO4-2 0.0 SO4 # +Si SiO2 0.0 SiO2 28.085501 # 14 +Sr Sr+2 0.0 Sr 87.620003 # 38 +E e- 0 0.0 0 # + + +SOLUTION_SPECIES + +# PMATCH MASTER SPECIES + + +AlO2- = AlO2- + -gamma 4 0.064 + -log_k 0.0 + +Ca+2 = Ca+2 + -gamma 4.86 0.15 + -log_k 0.0 + +Cl- = Cl- + -gamma 3.71 0.01 + -log_k 0.0 + +CO3-2 = CO3-2 + -gamma 5.4 0.064 + -log_k 0.0 + +e- = e- + -gamma 9 0.064 + -log_k 0.0 + +FeO2- = FeO2- + -gamma 4 0.064 + -log_k 0.0 + +H2O = H2O + -gamma 0.0 0 + -log_k 0.0 + +H+ = H+ + -gamma 9 0.064 + -log_k 0.0 + +K+ = K+ + -gamma 3.71 0.01 + -log_k 0.0 + +Mg+2 = Mg+2 + -gamma 5.46 0.22 + -log_k 0.0 + +Na+ = Na+ + -gamma 4.32 0.06 + -log_k 0.0 + +NO3- = NO3- + -gamma 3 0 + -log_k 0.0 + +SiO2 = SiO2 + -gamma 0.0 0 + -log_k 0.0 + +SO4-2 = SO4-2 + -gamma 5.31 -0.07 + -log_k 0.0 + +Sr+2 = Sr+2 + -gamma 5.48 0.11 + -log_k 0.0 + +# PMATCH SECONDARY MASTER SPECIES + + +H+ + FeO2- = FeO2H + -analytical_expression 29.546087 0 737.003635 -9.286176 0 0 0 + -gamma 0.0 0 + -log_K 9.039877 + +H2O + SiO2 = SiO3-2 + 2H+ + -analytical_expression -10.000668 0 -3917.496558 0 0 0 0 + -gamma 4 0.064 + -log_K -23.139999 + +H2O + SiO2 = HSiO3- + H+ + -analytical_expression 67.706653 0 -4741.842127 -24.899348 0 0 0 + -gamma 4 0.064 + -log_K -9.810017 + +Mg+2 + H2O = Mg(OH)+ + H+ + -analytical_expression -27.037806 0 -2051.344448 9.084125 0 0 0 + -gamma 4 0.064 + -log_K -11.44 + +Mg+2 + H2O + SiO2 = Mg(HSiO3)+ + H+ + -analytical_expression -24.956609 0 -403.475592 7.274665 0 0 0 + -gamma 4 0.064 + -log_K -8.31003 + +NO3- + 8e- + 9H+ = NH3 + 3H2O + -analytical_expression -107.400094 0 42212.00396 30.601079 0 0 0 + -gamma 0.0 0 + -log_K 109.900031 + +Na+ + H2O = NaOH + H+ + -analytical_expression 40.022689 0 -4902.375428 -15.260091 0 0 0 + -gamma 0.0 0 + -log_K -14.179994 + +H2O + K+ = KOH + H+ + -analytical_expression 55.772715 0 -5964.687625 -20.298401 0 0 0 + -gamma 0.0 0 + -log_K -14.45995 + +H2O = OH- + H+ + -analytical_expression 69.848379 0 -6215.240028 -25.461346 0 0 0 + -gamma 10.65 0.064 + -log_K -14.000072 + +CO3-2 + NO3- + SO4-2 + 16e- + 20H+ = SCN- + 10H2O + -analytical_expression -403.337321 0 68953.389243 132.954532 0 0 0 + -gamma 4 0.064 + -log_K 156.933672 + +CO3-2 + NO3- + 10e- + 13H+ = HCN + 6H2O + -analytical_expression -242.754542 0 48438.203406 79.874649 0 0 0 + -gamma 0.0 0 + -log_K 117.350397 + +CO3-2 + Sr+2 = Sr(CO3) + -analytical_expression -62.653523 0 2074.553325 23.642085 0 0 0 + -gamma 0.0 0 + -log_K 2.805165 + +CO3-2 + Sr+2 + H+ = SrHCO3+ + -analytical_expression -179.980045 0 9094.004136 65.062273 0 0 0 + -gamma 4 0.064 + -log_K 11.51358 + +e- + 4H+ + FeO2- = Fe+2 + 2H2O + -analytical_expression -122.476876 0 16777.048756 40.747293 0 0 0 + -gamma 5.08 0.16 + -log_K 34.619927 + +e- + 3H+ + FeO2- = FeOH+ + H2O + -analytical_expression -129.83045 0 14350.241615 43.169306 0 0 0 + -gamma 4 0.064 + -log_K 25.119997 + +NO3- + 8e- + 10H+ = NH4+ + 3H2O + -analytical_expression -103.801782 0 44761.476983 29.424107 0 0 0 + -gamma 2.5 0.064 + -log_K 119.136999 + +SO4-2 + 2e- + 2H+ = SO3-2 + H2O + -analytical_expression -16.749207 0 1175.143358 3.803176 0 0 0 + -gamma 4.5 0 + -log_K -3.396962 + +SO4-2 + Mg+2 = Mg(SO4) + -analytical_expression -65.503097 0 2716.841523 23.747178 0 0 0 + -gamma 0.0 0 + -log_K 2.36999 + +SO4-2 + K+ = KSO4- + -analytical_expression -72.976676 0 3150.048361 25.565951 0 0 0 + -gamma 4 0.064 + -log_K 0.850029 + +SO4-2 + H+ = HSO4- + -analytical_expression -95.450023 0 3428.229466 34.730939 0 0 0 + -gamma 4 0.064 + -log_K 1.987722 + +SO4-2 + Na+ = Na(SO4)- + -analytical_expression -67.94723 0 2908.645146 23.800045 0 0 0 + -gamma 4 0.064 + -log_K 0.700065 + +SO4-2 + Sr+2 = Sr(SO4) + -analytical_expression -65.057619 0 2594.980137 23.699973 0 0 0 + -gamma 0.0 0 + -log_K 2.289927 + +Sr+2 + H2O + SiO2 = SrSiO3 + 2H+ + -analytical_expression -0.03398 0 -5596.700024 0.0146 0 0 0 + -gamma 0.0 0 + -log_K -18.770009 + +Sr+2 + H2O = Sr(OH)+ + H+ + -analytical_expression 24.083524 0 -5334.855026 -7.872656 0 0 0 + -gamma 4 0.064 + -log_K -13.290021 + +SO4-2 + e- + 5H+ + FeO2- = FeHSO4+ + 2H2O + -analytical_expression -340.160684 0 26093.962654 117.331514 0 0 0 + -gamma 4 0.064 + -log_K 37.687879 + +SO4-2 + e- + 4H+ + FeO2- = Fe(SO4) + 2H2O + -analytical_expression -187.703581 0 19421.940132 64.431753 0 0 0 + -gamma 0.0 0 + -log_K 36.869911 + +SO4-2 + 4H+ + FeO2- = Fe(SO4)+ + 2H2O + -analytical_expression -179.460087 0 16269.573383 60.834841 0 0 0 + -gamma 4 0.064 + -log_K 25.639965 + +SO4-2 + 2e- + 3H+ = HSO3- + H2O + -analytical_expression -104.341666 0 4987.683177 36.952237 0 0 0 + -gamma 4 0.064 + -log_K 3.823027 + +SO4-2 + 5H+ + FeO2- = FeHSO4+2 + 2H2O + -analytical_expression -386.282594 0 27250.332754 129.707435 0 0 0 + -gamma 4 0.064 + -log_K 26.067958 + +SO4-2 + 8e- + 9H+ = HS- + 4H2O + -analytical_expression -135.448856 0 18639.971235 43.088749 0 0 0 + -gamma 3.5 0.064 + -log_K 33.690011 + +SO4-2 + AlO2- + 4H+ = Al(SO4)+ + 2H2O + -analytical_expression -92.70801 0 12391.461203 31.492469 0 0 0 + -gamma 4 0.064 + -log_K 26.779235 + +SO4-2 + 8e- + 10H+ = H2S + 4H2O + -analytical_expression -227.994702 0 24084.360505 75.934677 0 0 0 + -gamma 0 0 + -log_K 40.679974 + +CO3-2 + Na+ + H+ = NaHCO3 + -analytical_expression -150.324123 0 7758.548881 54.307766 0 0 0 + -gamma 0.0 0 + -log_K 10.078938 + +CO3-2 + Na+ = NaCO3- + -analytical_expression -72.698173 0 4313.391269 24.046388 0 0 0 + -gamma 4 0.064 + -log_K 1.269963 + +4H+ + FeO2- = Fe+3 + 2H2O + -analytical_expression -117.578761 0 14084.096983 37.156205 0 0 0 + -gamma 9 0 + -log_K 21.599876 + +3H+ + FeO2- = Fe(OH)+2 + H2O + -analytical_expression -100.979091 0 11351.458414 33.266688 0 0 0 + -gamma 4 0.064 + -log_K 19.409983 + +3Cl- + 4H+ + FeO2- = FeCl3 + 2H2O + -analytical_expression -403.034321 0 27439.514698 134.865165 0 0 0 + -gamma 0.0 0 + -log_K 22.729861 + +AlO2- + 2H+ = AlO+ + H2O + -analytical_expression -0.423917 0 3851.729324 -0.084762 0 0 0 + -gamma 4 0.064 + -log_K 12.285123 + +AlO2- + 3H+ = Al(OH)+2 + H2O + -analytical_expression -67.530882 0 9473.0536 21.693818 0 0 0 + -gamma 4 0.064 + -log_K 17.921907 + +AlO2- + H2O + SiO2 = AlSiO5-3 + 2H+ + -analytical_expression -10.000641 0 -3759.481479 0 0 0 0 + -gamma 4 0.064 + -log_K -22.609995 + +AlO2- + 3H+ + SiO2 = AlHSiO3+2 + H2O + -analytical_expression 49.32925 0 3459.291193 -16.35201 0 0 0 + -gamma 4 0.064 + -log_K 20.469103 + +AlO2- + 4H+ = Al+3 + 2H2O + -analytical_expression -32.960146 0 10342.694854 8.547302 0 0 0 + -gamma 6.65 0.19 + -log_K 22.879124 + +2SO4-2 + AlO2- + 4H+ = Al(SO4)2- + 2H2O + -analytical_expression -162.337197 0 15848.175089 55.754663 0 0 0 + -gamma 4 0.064 + -log_K 28.77922 + +2SO4-2 + 8e- + 10H+ = S2O3-2 + 5H2O + -analytical_expression -201.732708 0 22219.585517 66.771654 0 0 0 + -gamma 4 0.064 + -log_K 38.014086 + +2H2O = O2 + 4e- + 4H+ + -analytical_expression -37.318475 0 -27028.699677 16.968388 0 0 0 + -gamma 0.0 0 + -log_K -85.986052 + +2e- + 2H+ = H2 + -analytical_expression -52.093194 0 2359.24879 16.599428 0 0 0 + -gamma 0.0 0 + -log_K -3.105969 + +2H2O + 4SiO2 = Si4O10-4 + 4H+ + -analytical_expression -0.000122 0 -10822.837161 0 0 0 0 + -gamma 4 0.064 + -log_K -36.299995 + +2H+ + FeO2- = FeO+ + H2O + -analytical_expression -39.343808 0 6777.47262 13.151347 0 0 0 + -gamma 4 0.064 + -log_K 15.929981 + +2FeO2- + 6H+ = Fe2(OH)2+4 + 2H2O + -analytical_expression -228.211639 0 25217.742482 74.31241 0 0 0 + -gamma 4 0.064 + -log_K 40.249753 + +FeO2- + 3H+ + SiO2 = FeHSiO3+2 + H2O + -analytical_expression -40.172013 0 9342.250604 12.256824 0 0 0 + -gamma 4 0.064 + -log_K 21.489856 + +3FeO2- + 8H+ = Fe3(OH)4+5 + 2H2O + -analytical_expression -348.553863 0 39126.962643 111.468617 0 0 0 + -gamma 4 0.064 + -log_K 58.499629 + +2SO4-2 + 4H+ + FeO2- = Fe(SO4)2- + 2H2O + -analytical_expression -249.059673 0 19527.889672 85.087253 0 0 0 + -gamma 4 0.064 + -log_K 26.980004 + +SO4-2 + 8e- + 8H+ = S-2 + 4H2O + -analytical_expression -154.448832 0 18639.971266 43.088749 0 0 0 + -gamma 4 0.064 + -log_K 14.690011 + +2NO3- + 10e- + 12H+ = N2 + 6H2O + -analytical_expression -258.961738 0 79047.238923 81.272772 0 0 0 + -gamma 0.0 0 + -log_K 207.26792 + +AlO2- + H+ = AlO2H + -analytical_expression 58.704239 0 -1368.552981 -19.263945 0 0 0 + -gamma 0.0 0 + -log_K 6.446694 + +Ca+2 + H2O = Ca(OH)+ + H+ + -analytical_expression 14.192136 0 -4635.53095 -4.617086 0 0 0 + -gamma 4 0.064.064 + -log_K -12.780039 + +CO3-2 + e- + 4H+ + FeO2- = FeCO3 + 2H2O + -analytical_expression -186.917805 0 19661.212978 64.650733 0 0 0 + -gamma 0.0 0 + -log_K 38.999888 + +CO3-2 + Ca+2 + H+ = Ca(HCO3)+ + -analytical_expression -184.735846 0 9335.338708 66.625146 0 0 0 + -gamma 4 0.064 + -log_K 11.434569 + +CO3-2 + Ca+2 = CaCO3 + -analytical_expression -62.597364 0 2198.635138 23.620516 0 0 0 + -gamma 0.0 0 + -log_K 3.224223 + +CO3-2 + e- + 5H+ + FeO2- = FeHCO3+ + 2H2O + -analytical_expression -308.32264 0 26778.821505 107.279171 0 0 0 + -gamma 4 0.064 + -log_K 46.948848 + +CO3-2 + H+ = HCO3- + -analytical_expression -81.274179 0 4730.952703 30.607236 0 0 0 + -gamma 5.4 0 + -log_K 10.328936 + +CO3-2 + Mg+2 + H+ = Mg(HCO3)+ + -analytical_expression -188.634028 0 9470.015117 68.00288 0 0 0 + -gamma 4 0.064 + -log_K 11.397078 + +CO3-2 + Mg+2 = Mg(CO3) + -analytical_expression -63.463292 0 2552.360636 23.392206 0 0 0 + -gamma 0 0 + -log_K 2.979656 + +CO3-2 + 8e- + 10H+ = CH4 + 3H2O + -analytical_expression -246.104883 0 24658.587079 81.464185 0 0 0 + -gamma 0 0 + -log_K 38.17789 + +CO3-2 + 2H+ = CO2 + H2O + -analytical_expression -200.217775 0 10740.0203 73.098171 0 0 0 + -gamma 0.0 0 + -log_K 16.681026 + +Ca+2 + H2O + SiO2 = CaSiO3 + 2H+ + -analytical_expression -10.000639 0 -2546.007503 0 0 0 0 + -gamma 0 0 + -log_K -18.54 + +Ca+2 + H2O + SiO2 = Ca(HSiO3)+ + H+ + -analytical_expression -20.400451 0 -822.7361 5.880359 0 0 0 + -gamma 4 0.064 + -log_K -8.609958 + +Ca+2 + SO4-2 = CaSO4 + -analytical_expression -64.25357 0 2770.028075 23.141785 0 0 0 + -gamma 0.0 0 + -log_K 2.300088 + +Mg+2 + H2O + SiO2 = MgSiO3 + 2H+ + -analytical_expression 124.447476 0 -10098.720791 -43.652583 0 0 0 + -gamma 0 0 + -log_K -17.440008 + +Cl- + 4H2O = ClO4- + 8e- + 8H+ + -analytical_expression 49.886974 0 -63068.038263 -10.53711 0 0 0 + -gamma 3 0 + -log_K -187.715268 + +Cl- + e- + 4H+ + FeO2- = FeCl+ + 2H2O + -analytical_expression -206.567427 0 20469.070501 69.783235 0 0 0 + -gamma 4 0.064 + -log_K 34.759905 + +Cl- + 4H+ + FeO2- = FeCl+2 + 2H2O + -analytical_expression -190.269722 0 17206.948818 62.898167 0 0 0 + -gamma 4 0.064 + -log_K 23.079893 + +2Cl- + 4H+ + FeO2- = FeCl2+ + 2H2O + -analytical_expression -333.532333 0 23878.594387 112.01482 0 0 0 + -gamma 4 0.064 + -log_K 23.729853 + + + +PHASES + + +CH4(g) + CH4 + 3H2O = CO3-2 + 8e- + 10H+ + -Vm 24789.71191 + -analytical_expression 156.470612 0 -20218.503151 -52.416322 0 0 0 + -log_K -41.034386 + +CO2(g) + CO2 + H2O = CO3-2 + 2H+ + -Vm 24789.71191 + -analytical_expression 123.151237 0 -6471.092769 -48.330215 0 0 0 + -log_K -18.14878 + +H2(g) + H2 = 2e- + 2H+ + -Vm 24789.71191 + -analytical_expression -0.006568 0 0.285413 0.002204 0 0 0 + -log_K 0 + +H2O(g) + H2O = H2O + -Vm 24789.71191 + -analytical_expression -18.473651 0 2820.718831 4.244215 0 0 0 + -log_K 1.489127 + +H2S(g) + H2S + 4H2O = SO4-2 + 8e- + 10H+ + -Vm 24789.71191 + -analytical_expression 173.087205 0 -20865.981223 -58.499322 0 0 0 + -log_K -41.699938 + +N2(g) + N2 + 6H2O = 2NO3- + 10e- + 12H+ + -Vm 24789.71191 + -analytical_expression 182.234055 0 -75312.823228 -56.614603 0 0 0 + -log_K -210.455352 + +O2(g) + O2 + 4e- + 4H+ = 2H2O + -Vm 24789.71191 + -analytical_expression -39.356141 0 30857.471179 7.664541 0 0 0 + -log_K 83.104854 + +5CA + (CaO)1.25(SiO2)1(Al2O3)0.125(H2O)1.625 + 2.25H+ = 1.25Ca+2 + 0.25AlO2- + 2.75H2O + SiO2 + -Vm 57.3 + -analytical_expression -8.681198 0 5225.70552 2.847338 0 0 0 + -log_K 15.88995 + +5CNA + (CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25(H2O)1.375 + 2.75H+ = 1.25Ca+2 + 0.5Na+ + 0.25AlO2- + 2.75H2O + SiO2 + -Vm 64.51 + -analytical_expression -15.798737 0 7769.891839 5.245569 0 0 0 + -log_K 23.240018 + +AlOHam + Al(OH)3 = AlO2- + H+ + H2O + -Vm 31.956 + -analytical_expression 21.767964 0 -4668.909881 -8.028999 0 0 0 + -log_K -13.760077 + +AlOHmic + Al(OH)3 = AlO2- + H+ + H2O + -Vm 31.956 + -analytical_expression 18.115845 0 -3851.361281 -8.028975 0 0 0 + -log_K -14.670074 + +Amor-Sl + SiO2 = SiO2 + -Vm 29 + -analytical_expression 0 0 -809.189752 0 0 0 0 + -log_K -2.714066 + +Anh + CaSO4 = Ca+2 + SO4-2 + -Vm 45.94 + -analytical_expression 131.227142 0 -5228.525356 -47.707058 0 0 0 + -log_K -4.357536 + +Arg + CaCO3 = CO3-2 + Ca+2 + -Vm 34.15 + -analytical_expression 130.197564 0 -5675.517045 -48.293026 0 0 0 + -log_K -8.336133 + +Brc + Mg(OH)2 + 2H+ = Mg+2 + 2H2O + -Vm 24.63 + -analytical_expression -21.32009 0 6782.887663 6.227777 0 0 0 + -log_K 16.8401 + +C2AClH5 + Ca2AlCl(OH)6(H2O)2 + 2H+ = 2Ca+2 + Cl- + AlO2- + 6H2O + -Vm 136.15 + -analytical_expression 66.786476 0 1762.591495 -23.542598 0 0 0 + -log_K 14.365171 + +C2AH7.5 + Ca2Al2(OH)10(H2O)2.5 + 2H+ = 2Ca+2 + 2AlO2- + 8.5H2O + -Vm 179.71001 + -analytical_expression 17.808797 0 3827.297306 -6.644028 0 0 0 + -log_K 14.200141 + +C2AH65 + Ca2Al(OH)7(H2O)3 + 3H+ = 2Ca+2 + AlO2- + 8H2O + -Vm 137.235 + -analytical_expression 27.662014 0 7522.207466 -9.502063 0 0 0 + -log_K 29.376623 + +C2S + (CaO)2SiO2 + 4H+ = 2Ca+2 + 2H2O + SiO2 + -Vm 51.79 + -analytical_expression -4.75838 0 12467.437992 0.569296 0 0 0 + -log_K 38.567691 + +C3A + (CaO)3Al2O3 + 4H+ = 3Ca+2 + 2AlO2- + 2H2O + -Vm 89.217 + -analytical_expression 71.858176 0 21788.248051 -30.009988 0 0 0 + -log_K 71.013492 + +C3AFS0.84H4.32 + (AlFeO3)(Ca3O3(SiO2)0.84(H2O)4.32) + 4H+ = FeO2- + 3Ca+2 + AlO2- + 6.32H2O + 0.84SiO2 + -Vm 145.51 + -analytical_expression 84.816859 0 6813.298737 -34.506414 0 0 0 + -log_K 22.280635 + +C3AH6 + Ca3Al2O6(H2O)6 + 4H+ = 3Ca+2 + 2AlO2- + 8H2O + -Vm 149.702 + -analytical_expression 6.92717 0 11498.865007 -4.036936 0 0 0 + -log_K 35.500282 + +C3AS0.41H5.18 + Ca3Al2O6(SiO2)0.41(H2O)5.18 + 4H+ = 3Ca+2 + 2AlO2- + 7.18H2O + 0.41SiO2 + -Vm 146.12 + -analytical_expression 15.787929 0 9382.192907 -7.403224 0 0 0 + -log_K 28.932364 + +C3AS0.84H4.32 + AlCa3AlO6(SiO2)0.84(H2O)4.32 + 4H+ = 3Ca+2 + 2AlO2- + 6.32H2O + 0.84SiO2 + -Vm 142.492 + -analytical_expression 25.095111 0 8272.186752 -10.93384 0 0 0 + -log_K 25.780644 + +C3FH6 + Ca3Fe2O6(H2O)6 + 4H+ = 2FeO2- + 3Ca+2 + 8H2O + -Vm 155.287 + -analytical_expression 128.806374 0 8307.518545 -51.310648 0 0 0 + -log_K 29.700289 + +C3FS0.84H4.32 + (FeFeO3)(Ca3O3(SiO2)0.84(H2O)4.32) + 4H+ = 2FeO2- + 3Ca+2 + 6.32H2O + 0.84SiO2 + -Vm 148.523 + -analytical_expression 145.738478 0 5354.444017 -58.078978 0 0 0 + -log_K 19.980634 + +C3FS1.34H3.32 + Ca3Fe2O6(SiO2)1.34(H2O)3.32 + 4H+ = 2FeO2- + 3Ca+2 + 5.32H2O + 1.34SiO2 + -Vm 148.523 + -analytical_expression 155.93451 0 4156.512613 -62.109626 0 0 0 + -log_K 16.18562 + +C3S + (CaO)3SiO2 + 6H+ = 3Ca+2 + 3H2O + SiO2 + -Vm 73.18 + -analytical_expression -6.720801 0 23294.175088 0.748984 0 0 0 + -log_K 73.405906 + +C4AClH10 + Ca4Al2Cl2(OH)12(H2O)4 + 4H+ = 2Cl- + 4Ca+2 + 2AlO2- + 12H2O + -Vm 272.3 + -analytical_expression 133.572952 0 3525.182989 -47.085195 0 0 0 + -log_K 28.730289 + +C4FeCl2H10 + Ca4Fe2Cl2(OH)12(H2O)4 + 4H+ = 12H2O + 2FeO2- + 2Cl- + 4Ca+2 + -Vm 278.04000854492 + -analytical_expression 251.42095310846 0 3211.1112086654 -94.8876323436921 0 0 0 + -log_K 27.391529 + +C4AF + (CaO)4(Al2O3)(Fe2O3) + 4H+ = 2FeO2- + 4Ca+2 + 2AlO2- + 2H2O + -Vm 130.202 + -analytical_expression 307.746518 0 6436.091359 -112.699532 0 0 0 + -log_K 50.893809 + +C4AH11 + Ca4Al2(OH)14(H2O)4 + 6H+ = 4Ca+2 + 2AlO2- + 14H2O + -Vm 257.346 + -analytical_expression 75.788218 0 15723.564353 -27.493686 0 0 0 + -log_K 60.486292 + +C4AH13 + Ca4Al2(OH)14(H2O)6 + 6H+ = 4Ca+2 + 2AlO2- + 16H2O + -Vm 274.47001 + -analytical_expression 55.325344 0 15044.855527 -19.004596 0 0 0 + -log_K 58.751897 + +C4AH19 + Ca4Al2(OH)14(H2O)12 + 6H+ = 4Ca+2 + 2AlO2- + 22H2O + -Vm 368.69999 + -analytical_expression -11.900205 0 16241.7182 6.460722 0 0 0 + -log_K 58.550427 + +C4AsClH12 + Ca4Al2Cl(SO4)0.5(OH)12(H2O)6 + 4H+ = Cl- + 4Ca+2 + 0.5SO4-2 + 2AlO2- + 14H2O + -Vm 288.60001 + -analytical_expression 119.688175 0 3706.96797 -42.248411 0 0 0 + -log_K 27.470295 + +C4FH13 + Ca4Fe2(OH)14(H2O)6 + 6H+ = 2FeO2- + 4Ca+2 + 16H2O + -Vm 285.94 + -analytical_expression 138.614269 0 5051.345155 -41.341951 0 0 0 + -log_K 53.250431 + +C12A7 + (CaO)12(Al2O3)7 + 10H+ = 12Ca+2 + 14AlO2- + 5H2O + -Vm 517.79999 + -analytical_expression 523.897526 0 50319.498133 -212.361273 0 0 0 + -log_K 166.898035 + +CA2 + CaO(Al2O3)2 + H2O = Ca+2 + 4AlO2- + 2H+ + -Vm 89.04 + -analytical_expression 153.425544 0 -10161.804838 -60.379629 0 0 0 + -log_K -29.744525 + +CA + CaOAl2O3 = Ca+2 + 2AlO2- + -Vm 53.66 + -analytical_expression 77.01585 0 -458.174791 -30.627906 0 0 0 + -log_K -0.026104 + +CAH10 + CaOAl2O3(H2O)10 = Ca+2 + 2AlO2- + 10H2O + -Vm 193.985 + -analytical_expression 13.654578 0 -2505.455035 -5.191264 0 0 0 + -log_K -7.599997 + +Cal + CaCO3 = CO3-2 + Ca+2 + -Vm 36.934 + -analytical_expression 130.276347 0 -5689.203921 -48.36444 0 0 0 + -log_K -8.479966 + +Cls + SrSO4 = SO4-2 + Sr+2 + -Vm 46.25 + -analytical_expression 138.560301 0 -6425.421539 -49.967439 0 0 0 + -log_K -6.631871 + +CSH3T-T2C + ((CaO)0.75(SiO2)0.5(H2O)1.25)2 + 3H+ = 1.5Ca+2 + 4H2O + SiO2 + -Vm 80.5584 + -analytical_expression -18.242686 0 7428.082891 7.517428 0 0 0 + -log_K 25.270837 + +CSH3T-T5C + ((CaO)1(SiO2)1(H2O)2)1.25 + 2.5H+ = 1.25Ca+2 + 3.75H2O + 1.25SiO2 + -Vm 79.2605 + -analytical_expression -18.519024 0 5127.78826 7.864154 0 0 0 + -log_K 18.137305 + +CSH3T-TobH + (CaO)1(SiO2)1.5(H2O)2.5 + 2H+ = Ca+2 + 3.5H2O + 1.5SiO2 + -Vm 84.96 + -analytical_expression -18.821451 0 3282.489718 8.22098 0 0 0 + -log_K 12.528815 + +CSHQ-JenD + (CaO)1.5(SiO2)0.6667(H2O)2.5 + 3H+ = 1.5Ca+2 + 4H2O + 0.6667SiO2 + -Vm 81 + -analytical_expression -15.591756 0 8609.739692 6.24251 0 0 0 + -log_K 28.730362 + +CSHQ-JenH + (CaO)1.3333(SiO2)1(H2O)2.1667 + 2.6666H+ = 1.3333Ca+2 + 3.5H2O + SiO2 + -Vm 76 + -analytical_expression -17.10944 0 6470.553982 7.107847 0 0 0 + -log_K 22.179305 + +CSHQ-TobD + ((CaO)1.25(SiO2)1(H2O)2.75)0.6667 + 1.66675H+ = 0.833375Ca+2 + 2.6668H2O + 0.6667SiO2 + -Vm 48 + -analytical_expression -10.916344 0 3959.367696 4.563888 0 0 0 + -log_K 13.655314 + +CSHQ-TobH + (CaO)0.6667(SiO2)1(H2O)1.5 + 1.3334H+ = 0.6667Ca+2 + 2.1667H2O + SiO2 + -Vm 55 + -analytical_expression -12.519254 0 2163.381583 5.476331 0 0 0 + -log_K 8.286642 + +Dis-Dol + CaMg(CO3)2 = 2CO3-2 + Ca+2 + Mg+2 + -Vm 64.39 + -analytical_expression 251.91928 0 -10035.250176 -94.890789 0 0 0 + -log_K -16.539822 + +ECSH1-KSH + ((KOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.7H2O + 0.2SiO2 + 0.5K+ + -Vm 12.4 + -analytical_expression -5.730562 0 1108.807169 3.035639 0 0 0 + -log_K 5.360034 + +ECSH1-NaSH + ((NaOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.5Na+ + 0.7H2O + 0.2SiO2 + -Vm 10.5 + -analytical_expression -12.608734 0 1575.198378 5.146974 0 0 0 + -log_K 5.270073 + +ECSH1-SH + (SiO2H2O)1 = H2O + SiO2 + -Vm 33.8 + -analytical_expression 0 0 -775.067607 0 0 0 0 + -log_K -2.600016 + +ECSH1-SrSH + ((Sr(OH)2)1SiO2H2O)1 + 2H+ = Sr+2 + 3H2O + SiO2 + -Vm 64 + -analytical_expression -14.8975 0 4225.657132 6.516963 0 0 0 + -log_K 15.400027 + +ECSH1-TobCa + ((Ca(OH)2)0.8333SiO2H2O)1 + 1.6666H+ = 0.8333Ca+2 + 2.6666H2O + SiO2 + -Vm 68 + -analytical_expression -13.776918 0 3023.19863 5.923868 0 0 0 + -log_K 11.019995 + +ECSH2-JenCa + ((Ca(OH)2)1.6667SiO2H2O)0.6 + 2.00004H+ = 1.00002Ca+2 + 2.60004H2O + 0.6SiO2 + -Vm 36 + -analytical_expression -22.977998 0 5250.037507 9.284551 0 0 0 + -log_K 17.603574 + +ECSH2-KSH + ((KOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.7H2O + 0.2SiO2 + 0.5K+ + -Vm 12.4 + -analytical_expression -5.730562 0 1257.985538 3.035639 0 0 0 + -log_K 5.860381 + +ECSH2-NaSH + ((NaOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.5Na+ + 0.7H2O + 0.2SiO2 + -Vm 10.5 + -analytical_expression -12.608734 0 1724.011114 5.146974 0 0 0 + -log_K 5.769194 + +ECSH2-SrSH + ((Sr(OH)2)1SiO2H2O)1 + 2H+ = Sr+2 + 3H2O + SiO2 + -Vm 64 + -analytical_expression -14.8975 0 4463.945549 6.516963 0 0 0 + -log_K 16.19925 + +ECSH2-TobCa + ((Ca(OH)2)0.8333SiO2H2O)1 + 1.6666H+ = 0.8333Ca+2 + 2.6666H2O + SiO2 + -Vm 68 + -analytical_expression -13.776918 0 3023.19863 5.923868 0 0 0 + -log_K 11.019995 + +ettringite + ((H2O)2)Ca6Al2(SO4)3(OH)12(H2O)24 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 34H2O + -Vm 707.03003 + -analytical_expression 249.812807 0 -9575.448133 -83.467765 0 0 0 + -log_K 11.100288 + +ettringite03_ss + (SO4)Ca2Al0.6666667(OH)4(H2O)8.6666667 + 1.3333332H+ = 2Ca+2 + SO4-2 + 0.6666667AlO2- + 11.3333333H2O + 0.0000001e- # added + 0.0000001e- to charge balance the reaction + -Vm 235.67699 + -analytical_expression 83.270833 0 -3192.056993 -27.822547 0 0 0 + -log_K 3.699287 + +ettringite05 + Ca3Al(SO4)1.5(OH)6(H2O)13 + 2H+ = 3Ca+2 + 1.5SO4-2 + AlO2- + 17H2O + -Vm 353.51501 + -analytical_expression 124.906404 0 -4787.82619 -41.733882 0 0 0 + -log_K 5.549801 + +ettringite9 + Ca6Al2(SO4)3(OH)12(H2O)3 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 11H2O + -Vm 360.99998 + -analytical_expression 515.195568 0 -5706.663308 -181.076858 0 0 0 + -log_K 47.941168 + +Ettringite9_des + Ca6Al2(SO4)3(OH)12(H2O)3 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 11H2O + -Vm 360.99998 + -analytical_expression 515.195568 0 -5706.663308 -181.076858 0 0 0 + -log_K 47.941168 + +ettringite13 + Ca6Al2(SO4)3(OH)12(H2O)7 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 15H2O + -Vm 410.60001 + -analytical_expression 411.78326 0 9912.899169 -164.096652 0 0 0 + -log_K 38.931914 + +Ettringite13_des + Ca6Al2(SO4)3(OH)12(H2O)7 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 15H2O + -Vm 410.60001 + -analytical_expression 411.78326 0 9912.899169 -164.096652 0 0 0 + -log_K 38.931914 + +ettringite30 + Ca6Al2(SO4)3(OH)12(H2O)24 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 32H2O + -Vm 707.79999 + -analytical_expression 272.821479 0 -9993.558256 -91.956855 0 0 0 + -log_K 11.701736 + +Fe-ettringite05 + Ca3Fe(SO4)1.5(OH)6(H2O)13 + 2H+ = FeO2- + 3Ca+2 + 1.5SO4-2 + 17H2O + -Vm 358.77998 + -analytical_expression 197.364253 0 -8624.223942 -65.634539 0 0 0 + -log_K 5.999868 + +Fe-ettringite + Ca6Fe2(SO4)3(OH)12(H2O)26 + 4H+ = 2FeO2- + 6Ca+2 + 3SO4-2 + 34H2O + -Vm 717.55997 + -analytical_expression 394.728405 0 -17248.229444 -131.269079 0 0 0 + -log_K 12.000367 + +Fe-hemicarbonate + Ca3O3Fe2O3(CaCO3)0.5(CaO2H2)0.5(H2O)9.5 + 5H+ = 2FeO2- + 0.5CO3-2 + 4Ca+2 + 12.5H2O + -Vm 273.393 + -analytical_expression 193.828235 0 10447.417422 -76.660531 0 0 0 + -log_K 39.170367 + +Fe-monosulph05 + Ca2FeS0.5O5(H2O)6 + 2H+ = FeO2- + 2Ca+2 + 0.5SO4-2 + 7H2O + -Vm 160.56999 + -analytical_expression 120.283422 0 2063.244429 -46.465814 0 0 0 + -log_K 12.215835 + +Fe-monosulphate + Ca4Fe2SO10(H2O)12 + 4H+ = 2FeO2- + 4Ca+2 + SO4-2 + 14H2O + -Vm 321.13998 + -analytical_expression 240.566801 0 4126.078131 -92.931614 0 0 0 + -log_K 24.430286 + +Fe + Fe + 2H2O = FeO2- + 3e- + 4H+ + -Vm 7.092 + -analytical_expression 132.340967 0 -12404.074019 -44.182581 0 0 0 + -log_K -18.589211 + +Femonocarbonate + Ca4O4Fe2O3CO2(H2O)12 + 4H+ = 2FeO2- + CO3-2 + 4Ca+2 + 14H2O + -Vm 291.66599 + -analytical_expression 249.334962 0 1093.382606 -93.590513 0 0 0 + -log_K 21.410284 + +FeOOHmic + FeOOH = FeO2- + H+ + -Vm 34.3055 + -analytical_expression 100.061618 0 -8235.848429 -37.195525 0 0 0 + -log_K -19.600073 + +Fe(OH)3(am) + Fe(OH)3 = H2O + H+ + FeO2- + -Vm 34.0 + -analytical_expression 122.5787585403 0 -14084.096873518 -37.156204153846 0 0 0 + -log_K -16.599876 + +Fe(OH)3(mic) + Fe(OH)3 = H2O + H+ + FeO2- + -Vm 34.0 + -analytical_expression 120.57875815185 0 -14084.096873518 -37.156204153846 0 0 0 + -log_K -18.599876 + +FeCO3(pr) + FeCO3 + 2H2O = 4H+ + FeO2- + e- + CO3-2 + -Vm 0 + -analytical_expression 242.999905233 0 -22598.476532107 -85.7871290067801 0 0 0 + -log_K -45.070013 + +Gbs + Al(OH)3 = AlO2- + H+ + H2O + -Vm 31.956 + -analytical_expression 21.767948 0 -5075.650047 -8.028994 0 0 0 + -log_K -15.123224 + +Gp + CaSO4(H2O)2 = Ca+2 + SO4-2 + 2H2O + -Vm 74.69 + -analytical_expression 111.52996 0 -5116.920989 -39.988271 0 0 0 + -log_K -4.580905 + +Gr + C + 3H2O = CO3-2 + 4e- + 6H+ + -Vm 5.298 + -analytical_expression 162.956174 0 -16787.603977 -56.097644 0 0 0 + -log_K -32.159364 + +Gt + FeO(OH) = FeO2- + H+ + -Vm 20.82 + -analytical_expression 107.380005 0 -11314.633767 -37.192105 0 0 0 + -log_K -22.599869 + +Hem + Fe2O3 + H2O = 2FeO2- + 2H+ + -Vm 30.274 + -analytical_expression 223.79664 0 -21596.779136 -78.175762 0 0 0 + -log_K -42.079928 + +hemicarbonat10.5 + (CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)10 + 5H+ = 0.5CO3-2 + 4Ca+2 + 2AlO2- + 13H2O + -Vm 261.264 + -analytical_expression 77.626118 0 10184.22042 -27.955532 0 0 0 + -log_K 42.602279 + +hemicarbonate + (CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)11.5 + 5H+ = 0.5CO3-2 + 4Ca+2 + 2AlO2- + 14.5H2O + -Vm 284.515 + -analytical_expression 62.269608 0 9549.770855 -21.589162 0 0 0 + -log_K 40.870354 + +hemicarbonate9 + (CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)8.5 + 5H+ = 0.5CO3-2 + 4Ca+2 + 2AlO2- + 11.5H2O + -Vm 249.26001 + -analytical_expression 93.058654 0 11173.871793 -34.321784 0 0 0 + -log_K 45.601854 + +hemihydrate + CaSO4(H2O)0.5 = Ca+2 + SO4-2 + 0.5H2O + -Vm 61.73 + -analytical_expression 126.983644 0 -4904.135062 -46.116125 0 0 0 + -log_K -3.591424 + +hydrotalcite + Mg4Al2O7(H2O)10 + 6H+ = 4Mg+2 + 2AlO2- + 13H2O + -Vm 220.2 + -analytical_expression -64.408885 0 14558.45083 17.606952 0 0 0 + -log_K 27.981048 + +INFCA + (CaO)1(SiO2)1.1875(Al2O3)0.15625(H2O)1.65625 + 1.6875H+ = Ca+2 + 0.3125AlO2- + 2.5H2O + 1.1875SiO2 + -Vm 59.31 + -analytical_expression -4.743157 0 2835.081302 1.693048 0 0 0 + -log_K 8.953727 + +INFCN + (CaO)1(SiO2)1.5(Na2O)0.3125(H2O)1.1875 + 2.625H+ = Ca+2 + 0.625Na+ + 2.5H2O + 1.5SiO2 + -Vm 71.07 + -analytical_expression -20.845546 0 6107.503138 7.727791 0 0 0 + -log_K 18.759957 + +INFCNA + (CaO)1(SiO2)1.1875(Al2O3)0.15625(Na2O)0.34375(H2O)1.3125 + 2.375H+ = 0.3125AlO2- + Ca+2 + 0.6875Na+ + 2.5H2O + 1.1875SiO2 # (CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25(H2O)1.375 + 2.75H+ = 1.25Ca+2 + 0.5Na+ + 0.25AlO2- + 2.75H2O + SiO2 + -Vm 64.51 + -analytical_expression -14.774576 0 5861.456900 4.990089 0 0 0 # -15.798737 0 7769.891839 5.245569 0 0 0 + -log_K 17.4787 #17.23247 # 23.240018 + +Jennite + (SiO2)1(CaO)1.666667(H2O)2.1 + 3.333334H+ = 1.666667Ca+2 + 3.766667H2O + SiO2 + -Vm 78.4 + -analytical_expression -19.396078 0 8669.561341 7.93557 0 0 0 + -log_K 29.311107 + +K2O + K2O + 2H+ = H2O + 2K+ + -Vm 40.38 + -analytical_expression 6.476756 0 22428.269631 0.967431 0 0 0 + -log_K 84.040201 + +K2SO4 + K2SO4 = SO4-2 + 2K+ + -Vm 65.5 + -analytical_expression 135.069553 0 -7146.619808 -45.622186 0 0 0 + -log_K -1.789931 + +Kln + Al2Si2O5(OH)4 = 2AlO2- + 2H+ + H2O + 2SiO2 + -Vm 99.52 + -analytical_expression 54.870319 0 -12400.265644 -20.854932 0 0 0 + -log_K -38.323299 + +KSiOH + ((KOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.7H2O + 0.2SiO2 + 0.5K+ + -Vm 12.4 + -analytical_expression -5.730562 0 1187.456467 3.035639 0 0 0 + -log_K 5.763688 # fixed from 20 to 25 C standard state + +Lim + CaO + 2H+ = Ca+2 + H2O + -Vm 16.764 + -analytical_expression -1.936052 0 10151.015229 0.193158 0 0 0 + -log_K 32.576144 + +M4A-OH-LDH + Mg4Al2(OH)14(H2O)3 + 6H+ = 4Mg+2 + 2AlO2- + 13H2O + -Vm 219.1 + -analytical_expression -64.757092 0 16457.781625 17.72704 0 0 0 + -log_K 34.300378 + +M6A-OH-LDH + Mg6Al2(OH)18(H2O)3 + 10H+ = 6Mg+2 + 2AlO2- + 17H2O + -Vm 305.44001 + -analytical_expression -107.049491 0 30008.834801 30.062691 0 0 0 + -log_K 67.980719 + +M8A-OH-LDH + Mg8Al2(OH)22(H2O)3 + 14H+ = 8Mg+2 + 2AlO2- + 21H2O + -Vm 392.36 + -analytical_expression -149.690514 0 43575.149605 42.518503 0 0 0 + -log_K 101.660954 + +Mag + FeFe2O4 + 2H2O = 3FeO2- + e- + 4H+ + -Vm 44.524 + -analytical_expression 342.751579 0 -34317.547939 -119.4011 0 0 0 + -log_K -67.799781 + +Melanterite + FeSO4(H2O)7 = FeO2- + SO4-2 + e- + 4H+ + 5H2O + -Vm 146.5 + -analytical_expression 42.012261 0 -13764.024167 -13.205643 0 0 0 + -log_K -36.829266 + +Mg2AlC0.5OH + Mg2Al(OH)6(CO3)0.5(H2O)2 + 2H+ = 0.5CO3-2 + 2Mg+2 + AlO2- + 6H2O + -Vm 110.64 + -analytical_expression 52.087082 0 2427.559551 -21.950718 0 0 0 + -log_K 5.905352 + +Mg2FeC0.5OH + Mg2Fe(OH)6(CO3)0.5(H2O)2 + 2H+ = FeO2- + 0.5CO3-2 + 2Mg+2 + 6H2O + -Vm 118.24 + -analytical_expression 123.467564 0 -1619.112448 -45.350343 0 0 0 + -log_K 5.819333 + +Mg3AlC0.5OH + Mg3Al(OH)8(CO3)0.5(H2O)2.5 + 4H+ = 0.5CO3-2 + 3Mg+2 + AlO2- + 8.5H2O + -Vm 114.96 + -analytical_expression 30.767468 0 9200.105421 -15.723139 0 0 0 + -log_K 22.710152 + +Mg3FeC0.5OH + Mg3Fe(OH)8(CO3)0.5(H2O)2.5 + 4H+ = FeO2- + 0.5CO3-2 + 3Mg+2 + 8.5H2O + -Vm 119.04 + -analytical_expression 102.147972 0 5075.604806 -39.122772 0 0 0 + -log_K 22.364849 + +Mgs + MgCO3 = CO3-2 + Mg+2 + -Vm 28.02 + -analytical_expression 122.077828 0 -4543.697257 -46.52635 0 0 0 + -log_K -8.287956 + +monocarbonate05 + Ca2AlC0.5O4.5(H2O)5.5 + 2H+ = 0.5CO3-2 + 2Ca+2 + AlO2- + 6.5H2O + -Vm 130.979 + -analytical_expression 70.00517 0 1099.718617 -24.823618 0 0 0 + -log_K 12.265064 + +monocarbonate9 + Ca4Al2CO9(H2O)9 + 4H+ = CO3-2 + 4Ca+2 + 2AlO2- + 11H2O + -Vm 233.56001 + -analytical_expression 158.243914 0 4217.516791 -58.13549 0 0 0 + -log_K 28.529678 + +monocarbonate + Ca4Al2CO9(H2O)11 + 4H+ = CO3-2 + 4Ca+2 + 2AlO2- + 13H2O + -Vm 261.95801 + -analytical_expression 140.009891 0 2199.460032 -49.64706 0 0 0 + -log_K 24.530285 + +mononitrate + Ca4Al2(OH)12N2O6(H2O)4 + 4H+ = 4Ca+2 + 2NO3- + 2AlO2- + 12H2O + -Vm 296.6 + -analytical_expression 125.898043 0 2205.916688 -42.823015 0 0 0 + -log_K 27.330282 + +mononitrite + Ca4Al2(OH)12N2O4(H2O)4 = 4Ca+2 + 2NO3- + 4e- + 2AlO2- + 10H2O + -Vm 275.1 + -analytical_expression 155.801032 0 -16841.373096 -50.526302 0 0 0 + -log_K -25.773636 + +monosulphate9 + Ca4Al2SO10(H2O)9 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 11H2O + -Vm 274.59999 + -analytical_expression 159.852574 0 4550.796558 -58.584347 0 0 0 + -log_K 30.131523 + +monosulphate10_5 + Ca4Al2SO10(H2O)10.5 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 12.5H2O + -Vm 281.6 + -analytical_expression 145.904159 0 3409.965469 -52.21689 0 0 0 + -log_K 28.112004 + +monosulphate12 + Ca4Al2SO10(H2O)12 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 14H2O + -Vm 310.1 + -analytical_expression 129.176276 0 3298.866824 -45.84964 0 0 0 + -log_K 26.766183 + +monosulphate14 + Ca4Al2SO10(H2O)14 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 16H2O + -Vm 331.6 + -analytical_expression 102.943376 0 4849.121605 -37.359536 0 0 0 + -log_K 26.74029 + +monosulphate16 + Ca4Al2SO10(H2O)16 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 18H2O + -Vm 350.49999 + -analytical_expression 86.970337 0 3920.996004 -29.6115 0 0 0 + -log_K 26.825486 + +monosulphate1205 + Ca2AlS0.5O5(H2O)6 + 2H+ = 2Ca+2 + 0.5SO4-2 + AlO2- + 7H2O + -Vm 155 + -analytical_expression 64.588687 0 1649.307718 -22.925 0 0 0 + -log_K 13.382785 + +Na2O + Na2O + 2H+ = 2Na+ + H2O + -Vm 25 + -analytical_expression -23.111565 0 19655.835929 9.951451 0 0 0 + -log_K 67.426798 + +Na2SO4 + Na2SO4 = SO4-2 + 2Na+ + -Vm 53.33 + -analytical_expression 88.450221 0 -3841.556012 -30.659122 0 0 0 + -log_K -0.276627 + +NaSiOH + ((NaOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.5Na+ + 0.7H2O + 0.2SiO2 + -Vm 10.5 + -analytical_expression -12.612802 0 1646.66001 5.148192 0 0 0 + -log_K 5.64873 # fixed from 20 to 25 C standard state + +Ord-Dol + CaMg(CO3)2 = 2CO3-2 + Ca+2 + Mg+2 + -Vm 64.34 + -analytical_expression 252.520277 0 -10378.423105 -94.890789 0 0 0 + -log_K -17.089923 + +Portlandite + Ca(OH)2 + 2H+ = Ca+2 + 2H2O + -Vm 33.06 + -analytical_expression -11.299363 0 7301.394065 3.883957 0 0 0 + -log_K 22.799937 + +Py + FeSS + 10H2O = FeO2- + 2SO4-2 + 15e- + 20H+ + -Vm 23.94 + -analytical_expression 494.259016 0 -62035.882103 -164.356773 0 0 0 + -log_K -120.499988 + +Qtz + SiO2 = SiO2 + -Vm 22.688 + -analytical_expression 0 0 -1117.053188 0 0 0 0 + -log_K -3.745943 + +Sd + FeCO3 + 2H2O = FeO2- + CO3-2 + e- + 4H+ + -Vm 29.378 + -analytical_expression 250.136977 0 -22250.818869 -89.320508 0 0 0 + -log_K -45.510001 + +straetlingite5_5 + Ca2Al2SiO7(H2O)5.5 + 2H+ = 2Ca+2 + 2AlO2- + 6.5H2O + SiO2 + -Vm 212.80001 + -analytical_expression 37.907778 0 2181.475531 -15.409059 0 0 0 + -log_K 7.084478 + +straetlingite7 + Ca2Al2SiO7(H2O)7 + 2H+ = 2Ca+2 + 2AlO2- + 8H2O + SiO2 + -Vm 215.49999 + -analytical_expression 23.157422 0 1202.259407 -9.042894 0 0 0 + -log_K 4.808689 + +straetlingite + Ca2Al2SiO7(H2O)8 + 2H+ = 2Ca+2 + 2AlO2- + 9H2O + SiO2 + -Vm 216.11 + -analytical_expression 11.402755 0 1366.913776 -4.798679 0 0 0 + -log_K 4.107923 + +Str + SrCO3 = CO3-2 + Sr+2 + -Vm 39.01 + -analytical_expression 135.252007 0 -6419.173204 -49.705385 0 0 0 + -log_K -9.270604 + +Sulfur + S + 4H2O = SO4-2 + 6e- + 8H+ + -Vm 15.61 + -analytical_expression 181.434769 0 -20059.230933 -60.591388 0 0 0 + -log_K -35.786877 + +syngenite + K2Ca(SO4)2H2O = Ca+2 + 2SO4-2 + H2O + 2K+ + -Vm 127.54 + -analytical_expression 256.448003 0 -12598.952713 -89.469888 0 0 0 + -log_K -7.200017 + +T2C-CNASHss + (CaO)1.5(SiO2)1(H2O)2.5 + 3H+ = 1.5Ca+2 + 4H2O + SiO2 + -Vm 80.6 + -analytical_expression -18.253184 0 7517.243302 7.519834 0 0 0 + -log_K 25.565334 + +T5C-CNASHss + (CaO)1.25(SiO2)1.25(H2O)2.5 + 2.5H+ = 1.25Ca+2 + 3.75H2O + 1.25SiO2 + -Vm 79.3 + -analytical_expression -18.534936 0 5220.492792 7.869445 0 0 0 + -log_K 18.445467 + +thaumasite + (CaSiO3)(CaSO4)(CaCO3)(H2O)15 + 2H+ = CO3-2 + 3Ca+2 + SO4-2 + 16H2O + SiO2 + -Vm 330 + -analytical_expression 167.233706 0 -8544.402669 -56.373637 0 0 0 + -log_K -0.939919 + +Tob-I + (SiO2)2.4(CaO)2(H2O)3.2 + 4H+ = 2Ca+2 + 5.2H2O + 2.4SiO2 + -Vm 140.8 + -analytical_expression -33.40536 0 7370.767991 14.318972 0 0 0 + -log_K 26.745369 + +Tob-II + (SiO2)1(CaO)0.833333(H2O)1.333333 + 1.666666H+ = 0.833333Ca+2 + 2.166666H2O + SiO2 + -Vm 58.7 + -analytical_expression -13.918819 0 3071.259317 5.96621 0 0 0 + -log_K 11.143844 + +TobH-CNASHss + (CaO)1(SiO2)1.5(H2O)2.5 + 2H+ = Ca+2 + 3.5H2O + 1.5SiO2 + -Vm 85 + -analytical_expression -18.816693 0 3362.507631 8.219057 0 0 0 + -log_K 12.797208 + +tricarboalu03 + (CO3)Ca2Al0.6666667(OH)4(H2O)8.6666667 + 1.3333332H+ = CO3-2 + 2Ca+2 + 0.6666667AlO2- + 11.3333333H2O + 0.0000001e- # added + 0.0000001e- to charge balance the reaction + -Vm 216.8 + -analytical_expression 82.318066 0 -2586.079211 -28.479545 0 0 0 + -log_K 3.167231 + +Tro + FeS + 6H2O = FeO2- + SO4-2 + 9e- + 12H+ + -Vm 18.2 + -analytical_expression 314.679591 0 -38228.907533 -105.106645 0 0 0 + -log_K -73.61999 + +zeoliteP_Ca + Ca(Al2Si2)O8(H2O)4.5 = 2AlO2- + Ca+2 + 2SiO2 + 4.5H2O + -Vm 152.85 + -analytical_expression 132.861 0 -5357.72 -54.635048311 0 0 0 + -log_k -20.3 + +chabazite + Ca(Al2Si4)O12(H2O)6 = 2AlO2- + Ca+2 + 4SiO2 + 6H2O + -Vm 251.16 + -analytical_expression 34.7164 0 -7737.68 -13.968471285 0 0 0 + -log_K -25.8 + +M075SH + Mg1.5Si2O5.5(H2O)2.5 = 1.5Mg+2 + 2SiO2 + 3OH- + H2O + -Vm 94.885 + -analytical_expression 189.002 0 -12089.2 -71.567338050 0 0 0 + -log_K -28.8 + +M15SH + Mg1.5SiO3.5(H2O)2.5 = 1.5Mg+2 + 1SiO2 + 3OH- + H2O + -Vm 74.32 + -analytical_expression 181.544 0 -10396.4 -68.757032944 0 0 0 + -log_K -23.57 + +zeoliteX + Na2(Al2Si2.5)O9(H2O)6.2 = 2AlO2- + 2Na+ + 2.5SiO2 + 6.2H2O + -Vm 213.6 + -analytical_expression 11.7196 0 -6871.84 -3.5447606731 0 0 0 + -log_K -20.1 + +natrolite + Na2(Al2Si3)O10(H2O)2 = 2AlO2- + 2Na+ + 3SiO2 + 2H2O + -Vm 169.2 + -analytical_expression 31.8586 0 -9899.44 -11.661534306 0 0 0 + -log_K -30.2 + +zeoliteY + Na2(Al2Si4)O12(H2O)8 = 2AlO2- + 2Na+ + 4SiO2 + 8H2O + -Vm 282.93 + -analytical_expression -4.67273 0 -7863.67 2.4440328952 0 0 0 + -log_K -25 diff --git a/src/basicsubs.cpp b/src/basicsubs.cpp index 2111557cc..3ef3d6c5e 100644 --- a/src/basicsubs.cpp +++ b/src/basicsubs.cpp @@ -251,7 +251,6 @@ calc_SC(void) sqrt_mu = sqrt(mu_x); bool Falk = false; s_ptr = s_search("H+"); - if (s_ptr == NULL) s_ptr = s_h3oplus; if (s_ptr == NULL) return(0); else if (s_ptr->dw_a3 > 24) Falk = true;