phreeqc_rates.dat

# phreeqc_rates.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Augmented with kinetic rates for minerals from compilations. Based on:
#   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
# Details are given at the end of this file.

SOLUTION_MASTER_SPECIES
#
#element  species	 alk	gfw_formula	element_gfw
#
H           H+      -1  H               1.008
H(0)        H2      0   H
H(1)        H+      -1  H
E           e-      1   0               0
O           H2O     0   O               16
O(0)        O2      0   O
O(-2)       H2O     0   0
Ca          Ca+2    0   Ca              40.08
Mg          Mg+2    0   Mg              24.312
Na          Na+     0   Na              22.9898
K           K+      0   K               39.102
Fe          Fe+2    0   Fe              55.847
Fe(+2)      Fe+2    0   Fe
Fe(+3)      Fe+3    -2  Fe
Mn          Mn+2    0   Mn              54.938
Mn(+2)      Mn+2    0   Mn
Mn(+3)      Mn+3    0   Mn
Al          Al+3    0   Al              26.9815
Ba          Ba+2    0   Ba              137.34
Sr          Sr+2    0   Sr              87.62
Si          H4SiO4  0   SiO2            28.0843
Cl          Cl-     0   Cl              35.453
C           CO3-2   2   HCO3            12.0111
C(+4)       CO3-2   2   HCO3
C(-4)       CH4     0   CH4
Alkalinity  CO3-2   1   Ca0.5(CO3)0.5   50.05
S           SO4-2   0   SO4             32.064
S(6)        SO4-2   0   SO4
S(-2)       HS-     1   S
N           NO3-    0   N               14.0067
N(+5)       NO3-    0   N
N(+3)       NO2-    0   N
N(0)        N2      0   N
N(-3)       NH4+    0   N               14.0067
#Amm         AmmH+   0   AmmH           17.031
B           H3BO3   0   B               10.81
P           PO4-3   2   P               30.9738
F           F-      0   F               18.9984
Li          Li+     0   Li              6.939
Br          Br-     0   Br              79.904
Zn          Zn+2    0   Zn              65.37
Cd          Cd+2    0   Cd              112.4
Pb          Pb+2    0   Pb              207.19
Cu          Cu+2    0   Cu              63.546
Cu(+2)      Cu+2    0   Cu
Cu(+1)      Cu+1    0   Cu
#   redox-uncoupled gases
Hdg         Hdg     0   Hdg             2.016   #   H2  gas
Oxg         Oxg     0   Oxg             32      #   O2  gas
Mtg         Mtg     0   Mtg             16.032  #   CH4 gas
Sg          H2Sg    0   H2Sg            32.064  #   H2S gas
Ntg         Ntg     0   Ntg             28.0134 #   N2  gas

SOLUTION_SPECIES
H+ = H+
	-gamma 9 0
	-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
	-dw 9.31e-9 838 6.96 -2.285 0.206 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 for tracer diffusion.

# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
# a3 = -10 ? ka = DH_B * a * mu^a2  (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.)
# -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
# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
Li+ = Li+
	-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
	-Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138
	-viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl
	-dw 1.03e-9 -14 4.03 0.8341 1.679
Na+ = Na+
	-gamma 4 0.075
	-gamma 4.08 0.082 # halite solubility
	-Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566
	# -Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45 # for densities (rho) when I > 3.
	-viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062
	-dw 1.33e-9 75 3.627 0 0.7037
K+ = K+
	-gamma 3.5 0.015
	-Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1
	-viscosity 0.116 -0.191 1.52e-2 1.4e-2 2.59e-2 0.9028
	-dw 1.96e-9 254 3.484 0 0.1964
Mg+2 = Mg+2
	-gamma 5.5 0.2
	-Vm -1.41 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1
	-viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461
	-dw 0.705e-9 -4 5.569 0 1.047
Ca+2 = Ca+2
	-gamma 5 0.165
	-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1
	-viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M
	-dw 0.792e-9 34 5.411 0 1.046
Sr+2 = Sr+2
	-gamma 5.26 0.121
	-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
	-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
	-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
Ba+2 = Ba+2
	-gamma 5 0
	-gamma 4 0.153 # Barite solubility
	-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1
	-viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768
	-dw 0.848e-9 174 10.53 0 3
Fe+2 = Fe+2
	-gamma 6 0
	-Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1
	-dw 0.719e-9
Mn+2 = Mn+2
	-gamma 6 0
	-Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118
	-dw 0.688e-9
Al+3 = Al+3
	-gamma 9 0
	-Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353
	-dw 0.559e-9
H4SiO4 = H4SiO4
	-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt  2*H2O in a1
	-dw 1.1e-9
Cl- = Cl-
	-gamma 3.5 0.015
	-gamma 3.63 0.017 # cf. pitzer.dat
	-Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1
	-viscosity 0 0 0 0 0 0 1 # the reference solute
	-dw 2.033e-9 216 3.16 0.2071 0.7432
CO3-2 = CO3-2
	-gamma 5.4 0
	-Vm 6.09 -2.78 -0.405 -5.3 5.02 0 0.169 101 -1.38e-2 0.9316
	-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147
	-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
SO4-2 = SO4-2
	-gamma 5 -0.04
	-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 -0.3 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
	-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
	-viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381
	-dw 1.9e-9 104 1.11
# AmmH+ = AmmH+
	# -gamma 2.50
	# -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-9 203 1.47 2.644 6.81e-2
H3BO3 = H3BO3
	-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
	-dw 1.1e-9
PO4-3 = PO4-3
	-gamma 4 0
	-Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1
	-dw 0.612e-9
F- = F-
	-gamma 3.5 0
	-Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1
	-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586
	-dw 1.46e-9 -36 4.352
Br- = Br-
	-gamma 3 0
	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
	-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
	-dw 2.09e-9 208 3.5 0 0.5737
Zn+2 = Zn+2
	-gamma 5 0
	-Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11
	-dw 0.715e-9
Cd+2 = Cd+2
	-Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1
	-dw 0.717e-9
Pb+2 = Pb+2
	-Vm -0.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt
	-dw 0.945e-9
Cu+2 = Cu+2
	-gamma 6 0
	-Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1
	-dw 0.733e-9
# redox-uncoupled gases
Hdg = Hdg # H2
	-Vm 6.52 0.78 0.12 # supcrt
	-dw 5.13e-9
Oxg = Oxg # O2
	-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
	-dw 2.35e-9
Mtg = Mtg # CH4
	-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
	-dw 1.85e-9
Ntg = Ntg # N2
	-Vm 7 # Pray et al., 1952, IEC 44, 1146
	-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
H2Sg = H2Sg # H2S
	-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
	-dw 2.1e-9
# aqueous species
H2O = OH- + H+
	-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
	-gamma 3.5 0
	-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
	-viscosity -2.26e-2 0.106 2.184e-2  -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
	-dw 5.27e-9 478 0.8695
2 H2O = O2 + 4 H+ + 4 e-
	-log_k -86.08
	-delta_h 134.79 kcal
	-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
	-dw 2.35e-9
2 H+ + 2 e- = H2
	-log_k -3.15
	-delta_h -1.759 kcal
	-Vm 6.52 0.78 0.12 # supcrt
	-dw 5.13e-9
H+ + Cl- = HCl
	-log_k -0.5
	-analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50°C
	-gamma 0 0.4256
	-viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223
CO3-2 + H+ = HCO3-
	-log_k 10.329;  -delta_h -3.561 kcal
	-analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9
	-gamma 5.4 0
	-Vm 10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144
	-viscosity -0.6 1.366 -1.216e-2 0e-2 3.139e-2 -1.135 1.253
	-dw 1.18e-9 -190 11.386
CO3-2 + 2 H+ = CO2 + H2O
	-log_k 16.681
	-delta_h -5.738 kcal
	-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
	-Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171
	-gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
	-viscosity 6.8e-3 9.03e-2 3.27e-2 0 0 0 0.18
	-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T
	-log_k -1.8
	-analytical_expression 8.68 -0.0103 -2190
	-Vm 14.58 1.84 4.14 -2.46 -3.2
	-viscosity 1.36e-2 0.1806 3.27e-2 0 0 0 0.36
	-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
	-log_k 41.071
	-delta_h -61.039 kcal
	-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
	-dw 1.85e-9
SO4-2 + H+ = HSO4-
	-log_k 1.988;  -delta_h 3.85 kcal
	-analytic -56.889 0.006473 2307.9 19.8858
	-Vm 8.2 9.259 2.1108 -3.1618 1.1748 0 -0.3 15 0 1
	-viscosity 0.5 -6.97e-2 6.07e-2 1e-5 -0.1333 0.4865 0.7987
	-dw 1.22e-9 1000 15 2.861
HS- = S-2 + H+
	-log_k -12.918
	-delta_h 12.1 kcal
	-gamma 5 0
	-dw 0.731e-9
SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O
	-log_k 33.65
	-delta_h -60.14 kcal
	-gamma 3.5 0
	-Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt
	-dw 1.73e-9
HS- + H+ = H2S
	-log_k 6.994; -delta_h -5.3 kcal
	-analytical -11.17 0.02386 3279
	-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
	-dw 2.1e-9
2 H2S = (H2S)2 # activity correction for H2S solubility at high P, T
	-analytical_expression 10.227 -0.01384 -2200
	-Vm 36.41 -71.95 0 0 2.58
	-dw 2.1e-9
H2Sg = HSg- + H+
	-log_k -6.994; -delta_h 5.3 kcal
	-analytical_expression 11.17 -0.02386 -3279
	-gamma 3.5 0
	-Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt
	-dw 1.73e-9
2 H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
	-analytical_expression 10.227 -0.01384 -2200
	-Vm 36.41 -71.95 0 0 2.58
	-dw 2.1e-9
NO3- + 2 H+ + 2 e- = NO2- + H2O
	-log_k 28.57
	-delta_h -43.76 kcal
	-gamma 3 0
	-Vm 5.5864 5.859 3.4472 -3.0212 1.1847 # supcrt
	-dw 1.91e-9
2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O
	-log_k 207.08
	-delta_h -312.13 kcal
	-Vm 7 # Pray et al., 1952, IEC 44 1146
	-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
	-log_k 119.077
	-delta_h -187.055 kcal
	-gamma 2.5 0
	-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-9 203 1.47 2.644 6.81e-2
#AmmH+ = Amm + H+
NH4+ = NH3 + H+
	-log_k -9.252
	-delta_h 12.48 kcal
	-analytic 0.6322 -0.001225 -2835.76
	-Vm 6.69 2.8 3.58 -2.88 1.43
	-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
	-dw 2.28e-9
#AmmH+ + SO4-2 = AmmHSO4-
NH4+ + SO4-2 = NH4SO4-
	-gamma 2.08 -0.0416
	-log_k	1.211; -delta_h 8.56 kJ
	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
	-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
	-dw 0.9e-9 100 2.1 2 0
H3BO3 = H2BO3- + H+
	-log_k -9.24
	-delta_h 3.224 kcal
H3BO3 + F- = BF(OH)3-
	-log_k -0.4
	-delta_h 1.85 kcal
H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O
	-log_k 7.63
	-delta_h 1.618 kcal
H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O
	-log_k 13.67
	-delta_h -1.614 kcal
H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O
	-log_k 20.28
	-delta_h -1.846 kcal
PO4-3 + H+ = HPO4-2
	-log_k 12.346
	-delta_h -3.53 kcal
	-gamma 5 0
	-dw 0.69e-9
	-Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1
PO4-3 + 2 H+ = H2PO4-
	-log_k 19.553
	-delta_h -4.52 kcal
	-gamma 5.4 0
	-Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1
	-dw 0.846e-9
PO4-3 + 3 H+ = H3PO4
	log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3
	delta_h -10.1 kJ
	-Vm 7.47 12.4 6.29 -3.29 0
H+ + F- = HF
	-log_k 3.18
	-delta_h 3.18 kcal
	-analytic -2.033 0.012645 429.01
	-Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt
H+ + 2 F- = HF2-
	-log_k 3.76
	-delta_h 4.55 kcal
	-Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt
Ca+2 + H2O = CaOH+ + H+
	-log_k -12.78
Ca+2 + CO3-2 = CaCO3
	-log_k 3.224; -delta_h 3.545 kcal
	-analytic -1228.732 -0.29944 35512.75 485.818
	-dw 4.46e-10 # complexes: calc'd with the Pikal formula
	-Vm -.243 -8.3748 9.0417 -2.4328 -.03 # supcrt
Ca+2 + CO3-2 + H+ = CaHCO3+
	-log_k 10.91; -delta_h 4.38 kcal
	-analytic -6.009 3.377e-2 2044
	-gamma 6 0
	-Vm 30.19 .01 5.75 -2.78 .308 5.4
	-dw 5.06e-10
Ca+2 + SO4-2 = CaSO4
	-log_k 2.25
	-delta_h 1.325 kcal
	-dw 4.71e-10
	-Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt
Ca+2 + HSO4- = CaHSO4+
	-log_k 1.08
Ca+2 + PO4-3 = CaPO4-
	-log_k 6.459
	-delta_h 3.1 kcal
	-gamma 5.4 0
Ca+2 + HPO4-2 = CaHPO4
	-log_k 2.739
	-delta_h 3.3 kcal
Ca+2 + H2PO4- = CaH2PO4+
	-log_k 1.408
	-delta_h 3.4 kcal
	-gamma 5.4 0
# Ca+2 + F- = CaF+
	# -log_k	0.94
	# -delta_h 4.120	kcal
	# -gamma	5.5  0.0
	# -Vm   .9846  -5.3773  7.8635  -2.5567  .6911 5.5 # supcrt
Mg+2 + H2O = MgOH+ + H+
	-log_k -11.44
	-delta_h 15.952 kcal
	-gamma 6.5 0
Mg+2 + CO3-2 = MgCO3
	-log_k 2.98
	-delta_h 2.713 kcal
	-analytic 0.991 0.00667
	-Vm -0.5837 -9.2067 9.3687 -2.3984 -.03 # supcrt
	-dw 4.21e-10
Mg+2 + H+ + CO3-2 = MgHCO3+
	-log_k 11.399
	-delta_h -2.771 kcal
	-analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9
	-gamma 4 0
	-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
	-dw 4.78e-10
Mg+2 + SO4-2 = MgSO4
	-gamma 0 0.2
	-log_k 2.42; -delta_h 19 kJ
	-analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
	-Vm 8.65 -10.21 29.58 -18.6 1.061
	-viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-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 -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2
	-viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3
	-dw 0.845e-9 -200 8 0 0.965
Mg+2 + PO4-3 = MgPO4-
	-log_k 6.589
	-delta_h 3.1 kcal
	-gamma 5.4 0
Mg+2 + HPO4-2 = MgHPO4
	-log_k 2.87
	-delta_h 3.3 kcal
Mg+2 + H2PO4- = MgH2PO4+
	-log_k 1.513
	-delta_h 3.4 kcal
	-gamma 5.4 0
Mg+2 + F- = MgF+
	-log_k 1.82
	-delta_h 3.2 kcal
	-gamma 4.5 0
	-Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt
# Na+ + OH- = NaOH
	# -log_k -14.7 # remove this complex
Na+ + HCO3- = NaHCO3
	-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
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 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325
	-viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208
	-dw 1.13e-9 -23 8.5 0.392 0.521
Na+ + HPO4-2 = NaHPO4-
	-log_k 0.29
	-gamma 5.4 0
	-Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1
Na+ + F- = NaF
	-log_k -0.24
	-Vm 2.7483 -1.0708 6.1709 -2.7347 -.03 # supcrt
K+ + HCO3- = KHCO3
	-log_k -0.35;  -delta_h 12 kJ
	-gamma 0 9.4e-3
	-Vm 9.48 0 0 0 -0.542
	-viscosity 0.7 -1.289 9e-2
K+ + SO4-2 = KSO4-
	-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 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919
	-viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69
	-dw 0.9e-9 63 8.48 0 1.8
K+ + HPO4-2 = KHPO4-
	-log_k 0.29
	-gamma 5.4 0
	-Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1
Fe+2 + H2O = FeOH+ + H+
	-log_k -9.5
	-delta_h 13.2 kcal
	-gamma 5 0
Fe+2 + 3 H2O = Fe(OH)3- + 3 H+
	-log_k -31
	-delta_h 30.3 kcal
	-gamma 5 0
Fe+2 + Cl- = FeCl+
	-log_k 0.14
Fe+2 + CO3-2 = FeCO3
	-log_k 4.38
Fe+2 + HCO3- = FeHCO3+
	-log_k 2
Fe+2 + SO4-2 = FeSO4
	-log_k 2.25
	-delta_h 3.23 kcal
	-Vm -13 0 123
Fe+2 + HSO4- = FeHSO4+
	-log_k 1.08
Fe+2 + 2 HS- = Fe(HS)2
	-log_k 8.95
Fe+2 + 3 HS- = Fe(HS)3-
	-log_k 10.987
Fe+2 + HPO4-2 = FeHPO4
	-log_k 3.6
Fe+2 + H2PO4- = FeH2PO4+
	-log_k 2.7
	-gamma 5.4 0
Fe+2 + F- = FeF+
	-log_k 1
Fe+2 = Fe+3 + e-
	-log_k -13.02
	-delta_h 9.68 kcal
	-gamma 9 0
Fe+3 + H2O = FeOH+2 + H+
	-log_k -2.19
	-delta_h 10.4 kcal
	-gamma 5 0
Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+
	-log_k -5.67
	-delta_h 17.1 kcal
	-gamma 5.4 0
Fe+3 + 3 H2O = Fe(OH)3 + 3 H+
	-log_k -12.56
	-delta_h 24.8 kcal
Fe+3 + 4 H2O = Fe(OH)4- + 4 H+
	-log_k -21.6
	-delta_h 31.9 kcal
	-gamma 5.4 0
Fe+2 + 2 H2O = Fe(OH)2 + 2 H+
	-log_k -20.57
	-delta_h 28.565 kcal
2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+
	-log_k -2.95
	-delta_h 13.5 kcal
3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+
	-log_k -6.3
	-delta_h 14.3 kcal
Fe+3 + Cl- = FeCl+2
	-log_k 1.48
	-delta_h 5.6 kcal
	-gamma 5 0
Fe+3 + 2 Cl- = FeCl2+
	-log_k 2.13
	-gamma 5 0
Fe+3 + 3 Cl- = FeCl3
	-log_k 1.13
Fe+3 + SO4-2 = FeSO4+
	-log_k 4.04
	-delta_h 3.91 kcal
	-gamma 5 0
Fe+3 + HSO4- = FeHSO4+2
	-log_k 2.48
Fe+3 + 2 SO4-2 = Fe(SO4)2-
	-log_k 5.38
	-delta_h 4.6 kcal
Fe+3 + HPO4-2 = FeHPO4+
	-log_k 5.43
	-delta_h 5.76 kcal
	-gamma 5 0
Fe+3 + H2PO4- = FeH2PO4+2
	-log_k 5.43
	-gamma 5.4 0
Fe+3 + F- = FeF+2
	-log_k 6.2
	-delta_h 2.7 kcal
	-gamma 5 0
Fe+3 + 2 F- = FeF2+
	-log_k 10.8
	-delta_h 4.8 kcal
	-gamma 5 0
Fe+3 + 3 F- = FeF3
	-log_k 14
	-delta_h 5.4 kcal
Mn+2 + H2O = MnOH+ + H+
	-log_k -10.59
	-delta_h 14.4 kcal
	-gamma 5 0
Mn+2 + 3 H2O = Mn(OH)3- + 3 H+
	-log_k -34.8
	-gamma 5 0
Mn+2 + Cl- = MnCl+
	-log_k 0.61
	-gamma 5 0
	-Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1
Mn+2 + 2 Cl- = MnCl2
	-log_k 0.25
	-Vm 1e-5 0 144
Mn+2 + 3 Cl- = MnCl3-
	-log_k -0.31
	-gamma 5 0
	-Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1
Mn+2 + CO3-2 = MnCO3
	-log_k 4.9
Mn+2 + HCO3- = MnHCO3+
	-log_k 1.95
	-gamma 5 0
Mn+2 + SO4-2 = MnSO4
	-log_k 2.25
	-delta_h 3.37 kcal
	-Vm -1.31 -1.83 62.3 -2.7
Mn+2 + 2 NO3- = Mn(NO3)2
	-log_k 0.6
	-delta_h -0.396 kcal
	-Vm 6.16 0 29.4 0 0.9
Mn+2 + F- = MnF+
	-log_k 0.84
	-gamma 5 0
Mn+2 = Mn+3 + e-
	-log_k -25.51
	-delta_h 25.8 kcal
	-gamma 9 0
Al+3 + H2O = AlOH+2 + H+
	-log_k -5
	-delta_h 11.49 kcal
	-analytic -38.253 0 -656.27 14.327
	-gamma 5.4 0
	-Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353
Al+3 + 2 H2O = Al(OH)2+ + 2 H+
	-log_k -10.1
	-delta_h 26.9 kcal
	-gamma 5.4 0
	-analytic 88.5 0 -9391.6 -27.121
Al+3 + 3 H2O = Al(OH)3 + 3 H+
	-log_k -16.9
	-delta_h 39.89 kcal
	-analytic 226.374 0 -18247.8 -73.597
Al+3 + 4 H2O = Al(OH)4- + 4 H+
	-log_k -22.7
	-delta_h 42.3 kcal
	-analytic 51.578 0 -11168.9 -14.865
	-gamma 4.5 0
	-dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959
Al+3 + SO4-2 = AlSO4+
	-log_k 3.5
	-delta_h 2.29 kcal
	-gamma 4.5 0
Al+3 + 2 SO4-2 = Al(SO4)2-
	-log_k 5
	-delta_h 3.11 kcal
	-gamma 4.5 0
Al+3 + HSO4- = AlHSO4+2
	-log_k 0.46
Al+3 + F- = AlF+2
	-log_k 7
	-delta_h 1.06 kcal
	-gamma 5.4 0
Al+3 + 2 F- = AlF2+
	-log_k 12.7
	-delta_h 1.98 kcal
	-gamma 5.4 0
Al+3 + 3 F- = AlF3
	-log_k 16.8
	-delta_h 2.16 kcal
Al+3 + 4 F- = AlF4-
	-log_k 19.4
	-delta_h 2.2 kcal
	-gamma 4.5 0
# Al+3 + 5 F- = AlF5-2
	# log_k 20.6
	# delta_h 1.840 kcal
# Al+3 + 6 F- = AlF6-3
	# log_k 20.6
	# delta_h -1.670	kcal
H4SiO4 = H3SiO4- + H+
	-log_k -9.83
	-delta_h 6.12 kcal
	-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
	-gamma 4 0
	-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt  H2O in a1
H4SiO4 = H2SiO4-2 + 2 H+
	-log_k -23
	-delta_h 17.6 kcal
	-analytic -294.0184 -0.07265 11204.49 108.18466 -1119669
	-gamma 5.4 0
H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O
	-log_k 30.18
	-delta_h -16.26 kcal
	-gamma 5 0
	-Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt
Ba+2 + H2O = BaOH+ + H+
	-log_k -13.47
	-gamma 5 0
Ba+2 + CO3-2 = BaCO3
	-log_k 2.71
	-delta_h 3.55 kcal
	-analytic 0.113 0.008721
	-Vm .2907 -7.0717 8.5295 -2.4867 -.03 # supcrt
Ba+2 + HCO3- = BaHCO3+
	-log_k 0.982
	-delta_h 5.56 kcal
	-analytic -3.0938 0.013669
Ba+2 + SO4-2 = BaSO4
	-log_k 2.7
Sr+2 + H2O = SrOH+ + H+
	-log_k -13.29
	-gamma 5 0
Sr+2 + CO3-2 + H+ = SrHCO3+
	-log_k 11.509
	-delta_h 2.489 kcal
	-analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9
	-gamma 5.4 0
Sr+2 + CO3-2 = SrCO3
	-log_k 2.81
	-delta_h 5.22 kcal
	-analytic -1.019 0.012826
	-Vm -.1787 -8.2177 8.9799 -2.4393 -.03 # supcrt
Sr+2 + SO4-2 = SrSO4
	-log_k 2.29
	-delta_h 2.08 kcal
	-Vm 6.791 -.9666 6.13 -2.739 -.001 # celestite solubility
Li+ + SO4-2 = LiSO4-
	-log_k 0.64
	-gamma 5 0
Cu+2 + e- = Cu+
	-log_k 2.72
	-delta_h 1.65 kcal
	-gamma 2.5 0
Cu+ + 2 Cl- = CuCl2-
	-log_k 5.5
	-delta_h -0.42 kcal
	-gamma 4 0
Cu+ + 3 Cl- = CuCl3-2
	-log_k 5.7
	-delta_h 0.26 kcal
	-gamma 5 0
Cu+2 + CO3-2 = CuCO3
	-log_k 6.73
Cu+2 + 2 CO3-2 = Cu(CO3)2-2
	-log_k 9.83
Cu+2 + HCO3- = CuHCO3+
	-log_k 2.7
Cu+2 + Cl- = CuCl+
	-log_k 0.43
	-delta_h 8.65 kcal
	-gamma 4 0
	-Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1
Cu+2 + 2 Cl- = CuCl2
	-log_k 0.16
	-delta_h 10.56 kcal
	-Vm 26.8 0 -136
Cu+2 + 3 Cl- = CuCl3-
	-log_k -2.29
	-delta_h 13.69 kcal
	-gamma 4 0
Cu+2 + 4 Cl- = CuCl4-2
	-log_k -4.59
	-delta_h 17.78 kcal
	-gamma 5 0
Cu+2 + F- = CuF+
	-log_k 1.26
	-delta_h 1.62 kcal
Cu+2 + H2O = CuOH+ + H+
	-log_k -8
	-gamma 4 0
Cu+2 + 2 H2O = Cu(OH)2 + 2 H+
	-log_k -13.68
Cu+2 + 3 H2O = Cu(OH)3- + 3 H+
	-log_k -26.9
Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
	-log_k -39.6
2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+
	-log_k -10.359
	-delta_h 17.539 kcal
	-analytical 2.497 0 -3833
Cu+2 + SO4-2 = CuSO4
	-log_k 2.31
	-delta_h 1.22 kcal
	-Vm 5.21 0 -14.6
Cu+2 + 3 HS- = Cu(HS)3-
	-log_k 25.9
Zn+2 + H2O = ZnOH+ + H+
	-log_k -8.96
	-delta_h 13.4 kcal
Zn+2 + 2 H2O = Zn(OH)2 + 2 H+
	-log_k -16.9
Zn+2 + 3 H2O = Zn(OH)3- + 3 H+
	-log_k -28.4
Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+
	-log_k -41.2
Zn+2 + Cl- = ZnCl+
	-log_k 0.43
	-delta_h 7.79 kcal
	-gamma 4 0
	-Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1
Zn+2 + 2 Cl- = ZnCl2
	-log_k 0.45
	-delta_h 8.5 kcal
	-Vm -10.1 4.57 241 -2.97 -1e-3
Zn+2 + 3 Cl- = ZnCl3-
	-log_k 0.5
	-delta_h 9.56 kcal
	-gamma 4 0
	-Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1
Zn+2 + 4 Cl- = ZnCl4-2
	-log_k 0.2
	-delta_h 10.96 kcal
	-gamma 5 0
	-Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1
Zn+2 + H2O + Cl- = ZnOHCl + H+
	-log_k -7.48
Zn+2 + 2 HS- = Zn(HS)2
	-log_k 14.94
Zn+2 + 3 HS- = Zn(HS)3-
	-log_k 16.1
Zn+2 + CO3-2 = ZnCO3
	-log_k 5.3
Zn+2 + 2 CO3-2 = Zn(CO3)2-2
	-log_k 9.63
Zn+2 + HCO3- = ZnHCO3+
	-log_k 2.1
Zn+2 + SO4-2 = ZnSO4
	-log_k 2.37
	-delta_h 1.36 kcal
	-Vm 2.51 0 18.8
Zn+2 + 2 SO4-2 = Zn(SO4)2-2
	-log_k 3.28
	-Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1
Zn+2 + Br- = ZnBr+
	-log_k -0.58
Zn+2 + 2 Br- = ZnBr2
	-log_k -0.98
Zn+2 + F- = ZnF+
	-log_k 1.15
	-delta_h 2.22 kcal
Cd+2 + H2O = CdOH+ + H+
	-log_k -10.08
	-delta_h 13.1 kcal
Cd+2 + 2 H2O = Cd(OH)2 + 2 H+
	-log_k -20.35
Cd+2 + 3 H2O = Cd(OH)3- + 3 H+
	-log_k -33.3
Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+
	-log_k -47.35
2 Cd+2 + H2O = Cd2OH+3 + H+
	-log_k -9.39
	-delta_h 10.9 kcal
Cd+2 + H2O + Cl- = CdOHCl + H+
	-log_k -7.404
	-delta_h 4.355 kcal
Cd+2 + NO3- = CdNO3+
	-log_k 0.4
	-delta_h -5.2 kcal
	-Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1
Cd+2 + Cl- = CdCl+
	-log_k 1.98
	-delta_h 0.59 kcal
	-Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1
Cd+2 + 2 Cl- = CdCl2
	-log_k 2.6
	-delta_h 1.24 kcal
	-Vm 5.53
Cd+2 + 3 Cl- = CdCl3-
	-log_k 2.4
	-delta_h 3.9 kcal
	-Vm 4.6 0 83.9 0 0 0 0 0 0 1
Cd+2 + CO3-2 = CdCO3
	-log_k 2.9
Cd+2 + 2 CO3-2 = Cd(CO3)2-2
	-log_k 6.4
Cd+2 + HCO3- = CdHCO3+
	-log_k 1.5
Cd+2 + SO4-2 = CdSO4
	-log_k 2.46
	-delta_h 1.08 kcal
	-Vm 10.4 0 57.9
Cd+2 + 2 SO4-2 = Cd(SO4)2-2
	-log_k 3.5
	-Vm -6.29 0 -93 0 9.5 7 0 0 0 1
Cd+2 + Br- = CdBr+
	-log_k 2.17
	-delta_h -0.81 kcal
Cd+2 + 2 Br- = CdBr2
	-log_k 2.9
Cd+2 + F- = CdF+
	-log_k 1.1
Cd+2 + 2 F- = CdF2
	-log_k 1.5
Cd+2 + HS- = CdHS+
	-log_k 10.17
Cd+2 + 2 HS- = Cd(HS)2
	-log_k 16.53
Cd+2 + 3 HS- = Cd(HS)3-
	-log_k 18.71
Cd+2 + 4 HS- = Cd(HS)4-2
	-log_k 20.9
Pb+2 + H2O = PbOH+ + H+
	-log_k -7.71
Pb+2 + 2 H2O = Pb(OH)2 + 2 H+
	-log_k -17.12
Pb+2 + 3 H2O = Pb(OH)3- + 3 H+
	-log_k -28.06
Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+
	-log_k -39.7
2 Pb+2 + H2O = Pb2OH+3 + H+
	-log_k -6.36
Pb+2 + Cl- = PbCl+
	-log_k 1.6
	-delta_h 4.38 kcal
	-Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt
Pb+2 + 2 Cl- = PbCl2
	-log_k 1.8
	-delta_h 1.08 kcal
	-Vm 6.5402 8.1879 2.5318 -3.1175 -.03 # supcrt
Pb+2 + 3 Cl- = PbCl3-
	-log_k 1.7
	-delta_h 2.17 kcal
	-Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt
Pb+2 + 4 Cl- = PbCl4-2
	-log_k 1.38
	-delta_h 3.53 kcal
	-Vm 16.415 32.2997 -6.9452 -4.1143 2.3118 # supcrt
Pb+2 + CO3-2 = PbCO3
	-log_k 7.24
Pb+2 + 2 CO3-2 = Pb(CO3)2-2
	-log_k 10.64
Pb+2 + HCO3- = PbHCO3+
	-log_k 2.9
Pb+2 + SO4-2 = PbSO4
	-log_k 2.75
Pb+2 + 2 SO4-2 = Pb(SO4)2-2
	-log_k 3.47
Pb+2 + 2 HS- = Pb(HS)2
	-log_k 15.27
Pb+2 + 3 HS- = Pb(HS)3-
	-log_k 16.57
3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+
	-log_k -23.88
	-delta_h 26.5 kcal
Pb+2 + NO3- = PbNO3+
	-log_k 1.17
Pb+2 + Br- = PbBr+
	-log_k 1.77
	-delta_h 2.88 kcal
Pb+2 + 2 Br- = PbBr2
	-log_k 1.44
Pb+2 + F- = PbF+
	-log_k 1.25
Pb+2 + 2 F- = PbF2
	-log_k 2.56
Pb+2 + 3 F- = PbF3-
	-log_k 3.42
Pb+2 + 4 F- = PbF4-2
	-log_k 3.1

PHASES
Calcite
	CaCO3 = CO3-2 + Ca+2
	-log_k -8.48
	-delta_h -2.297 kcal
	-analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982
	-Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)
Aragonite
	CaCO3 = CO3-2 + Ca+2
	-log_k -8.336
	-delta_h -2.589 kcal
	-analytic -171.9773 -0.077993 2903.293 71.595
	-Vm 34.04
Dolomite
	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
	-log_k -17.09
	-delta_h -9.436 kcal
	-analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275
	-Vm 64.5
Siderite
	FeCO3 = Fe+2 + CO3-2
	-log_k -10.89
	-delta_h -2.48 kcal
	-Vm 29.2
Rhodochrosite
	MnCO3 = Mn+2 + CO3-2
	-log_k -11.13
	-delta_h -1.43 kcal
	-Vm 31.1
Strontianite
	SrCO3 = Sr+2 + CO3-2
	-log_k -9.271
	-delta_h -0.4 kcal
	-analytic 155.0305 0 -7239.594 -56.58638
	-Vm 39.69
Witherite
	BaCO3 = Ba+2 + CO3-2
	-log_k -8.562
	-delta_h 0.703 kcal
	-analytic 607.642 0.121098 -20011.25 -236.4948
	-Vm 46
Gypsum
	CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
	-log_k -4.58
	-delta_h -0.109 kcal
	-analytic 68.2401 0 -3221.51 -25.0627
	-analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
	-Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)
Anhydrite
	CaSO4 = Ca+2 + SO4-2
	-log_k -4.36
	-delta_h -1.71 kcal
	-analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
	-Vm 46.1 # 136.14 / 2.95
Celestite
	SrSO4 = Sr+2 + SO4-2
	-log_k -6.63
	-delta_h -4.037 kcal
#	  -analytic	  -14805.9622	-2.4660924	 756968.533	 5436.3588	  -40553604.0
	-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
	-Vm 46.4
Barite
	BaSO4 = Ba+2 + SO4-2
	-log_k -9.97
	-delta_h 6.35 kcal
	-analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960
	-Vm 52.9
Arcanite
	K2SO4 = SO4-2 + 2 K+
	log_k -1.776; -delta_h 5 kcal
	-analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3
	# Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06
	-Vm 65.5
Mirabilite
	Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
	-analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3
	Vm 216
Thenardite
	Na2SO4 = 2 Na+ + SO4-2
	-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3
	-Vm 52.9
Epsomite
	MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
	log_k -1.74; -delta_h 10.57 kJ
	-analytical_expression -3.59 6.21e-3
	Vm 147
Hexahydrite
	MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O
	log_k -1.57; -delta_h 2.35 kJ
	-analytical_expression -1.978 1.38e-3
	Vm 132
Kieserite
	MgSO4:H2O = Mg+2 + SO4-2 + H2O
	log_k -1.16; -delta_h 9.22 kJ
	-analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5
	Vm 53.8
Hydroxyapatite
	Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2
	-log_k -3.421
	-delta_h -36.155 kcal
	-Vm 128.9
Fluorite
	CaF2 = Ca+2 + 2 F-
	-log_k -10.6
	-delta_h 4.69 kcal
	-analytic 66.348 0 -4298.2 -25.271
	-Vm 15.7
SiO2(a)
	SiO2 + 2 H2O = H4SiO4
	-log_k -2.71
	-delta_h 3.34 kcal
	-analytic -0.26 0 -731
Chalcedony
	SiO2 + 2 H2O = H4SiO4
	-log_k -3.55
	-delta_h 4.72 kcal
	-analytic -0.09 0 -1032
	-Vm 23.1
Quartz
	SiO2 + 2 H2O = H4SiO4
	-log_k -3.98
	-delta_h 5.99 kcal
	-analytic 0.41 0 -1309
	-Vm 22.67
Gibbsite
	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
	-log_k 8.11
	-delta_h -22.8 kcal
	-Vm 32.22
Al(OH)3(a)
	Al(OH)3 + 3 H+ = Al+3 + 3 H2O
	-log_k 10.8
	-delta_h -26.5 kcal
Kaolinite
	Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3
	-log_k 7.435
	-delta_h -35.3 kcal
	-Vm 99.35
Albite
	NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4
	-log_k -18.002
	-delta_h 25.896 kcal
	-Vm 101.31
Anorthite
	CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4
	-log_k -19.714
	-delta_h 11.58 kcal
	-Vm 105.05
K-feldspar
	KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4
	-log_k -20.573
	-delta_h 30.82 kcal
	-Vm 108.15
K-mica
	KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4
	-log_k 12.703
	-delta_h -59.376 kcal
Chlorite(14A)
	Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O
	-log_k 68.38
	-delta_h -151.494 kcal
Ca-Montmorillonite
	Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165 Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+
	-log_k -45.027
	-delta_h 58.373 kcal
	-Vm 156.16
Talc
	Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4
	-log_k 21.399
	-delta_h -46.352 kcal
	-Vm 68.34
Illite
	K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H+
	-log_k -40.267
	-delta_h 54.684 kcal
	-Vm 141.48
Chrysotile
	Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2
	-log_k 32.2
	-delta_h -46.8 kcal
	-analytic 13.248 0 10217.1 -6.1894
	-Vm 106.5808 # 277.11/2.60
Sepiolite
	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4
	-log_k 15.76
	-delta_h -10.7 kcal
	-Vm 143.765
Sepiolite(d)
	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4
	-log_k 18.66
Hematite
	Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
	-log_k -4.008
	-delta_h -30.845 kcal
	-Vm 30.39
Goethite
	FeOOH + 3 H+ = Fe+3 + 2 H2O
	-log_k -1
	-delta_h -14.48 kcal
	-Vm 20.84
Fe(OH)3(a)
	Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
	-log_k 4.891
Pyrite
	FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS-
	-log_k -18.479
	-delta_h 11.3 kcal
	-Vm 23.48
FeS(ppt)
	FeS + H+ = Fe+2 + HS-
	-log_k -3.915
Mackinawite
	FeS + H+ = Fe+2 + HS-
	-log_k -4.648
	-Vm 20.45
Sulfur
	S + 2 H+ + 2 e- = H2S
	-log_k 4.882
	-delta_h -9.5 kcal
Vivianite
	Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O
	-log_k -36
Pyrolusite # H2O added for surface calc's
	MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O
	-log_k 41.38
	-delta_h -65.11 kcal
Hausmannite
	Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O
	-log_k 61.03
	-delta_h -100.64 kcal
Manganite
	MnOOH + 3 H+ + e- = Mn+2 + 2 H2O
	-log_k 25.34
Pyrochroite
	Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
	-log_k 15.2
Halite
	NaCl = Cl- + Na+
	log_k 1.57
	-delta_h 1.37
	#-analytic -713.4616   -.1201241   37302.21    262.4583    -2106915.
	-Vm 27.1
Sylvite
	KCl = K+ + Cl-
	log_k 0.9
	-delta_h 8.5
	# -analytic	3.984	0.0   -919.55
	Vm 37.5
# Gases...
CO2(g)
	CO2 = CO2
	-log_k -1.468
	-delta_h -4.776 kcal
	-analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5
	-T_c 304.2 # critical T, K
	-P_c 72.86 # critical P, atm
	-Omega 0.225 # acentric factor
H2O(g)
	H2O = H2O
	-log_k 1.506; delta_h -44.03 kJ
	-T_c 647.3; -P_c 217.6; -Omega 0.344
	-analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6
O2(g)
	O2 = O2
	-log_k -2.8983
	-analytic -7.5001 7.8981e-3 0 0 2.0027e5
	-T_c 154.6; -P_c 49.8; -Omega 0.021
H2(g)
	H2 = H2
	-log_k -3.105
	-delta_h -4.184 kJ
	-analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5
	-T_c 33.2; -P_c 12.8; -Omega -0.225
N2(g)
	N2 = N2
	-log_k -3.1864
	-analytic -58.453 1.818e-3 3199 17.909 -27460
	-T_c 126.2; -P_c 33.5; -Omega 0.039
H2S(g)
	H2S = H+ + HS-
	log_k -7.93
	-delta_h 9.1
	-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
	-T_c 373.2; -P_c 88.2; -Omega 0.1
CH4(g)
	CH4 = CH4
	-log_k -2.8
	-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
	-T_c 190.6; -P_c 45.4; -Omega 0.008
#Amm(g)
#	Amm = Amm
NH3(g)
	NH3 = NH3
	-log_k 1.7966
	-analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192
	-T_c 405.6; -P_c 111.3; -Omega 0.25
# redox-uncoupled gases
Oxg(g)
	Oxg = Oxg
	-analytic -7.5001 7.8981e-3 0 0 2.0027e5
	-T_c 154.6; -P_c 49.8; -Omega 0.021
Hdg(g)
	Hdg = Hdg
	-analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5
	-T_c 33.2; -P_c 12.8; -Omega -0.225
Ntg(g)
	Ntg = Ntg
	-analytic -58.453 1.818e-3 3199 17.909 -27460
	T_c 126.2; -P_c 33.5; -Omega 0.039
Mtg(g)
	Mtg = Mtg
	-log_k -2.8
	-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
	-T_c 190.6; -P_c 45.4; -Omega 0.008
H2Sg(g)
	H2Sg = H+ + HSg-
	log_k -7.93
	-delta_h 9.1
	-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
	-T_c 373.2; -P_c 88.2; -Omega 0.1
Melanterite
	FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2
	-log_k -2.209
	-delta_h 4.91 kcal
	-analytic 1.447 -0.004153 0 0 -214949
Alunite
	KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O
	-log_k -1.4
	-delta_h -50.25 kcal
Jarosite-K
	KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2
	-log_k -9.21
	-delta_h -31.28 kcal
Zn(OH)2(e)
	Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
	-log_k 11.5
Smithsonite
	ZnCO3 = Zn+2 + CO3-2
	-log_k -10
	-delta_h -4.36 kcal
Sphalerite
	ZnS + H+ = Zn+2 + HS-
	-log_k -11.618
	-delta_h 8.25 kcal
Willemite 289
	Zn2SiO4 + 4 H+ = 2 Zn+2 + H4SiO4
	-log_k 15.33
	-delta_h -33.37 kcal
Cd(OH)2
	Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
	-log_k 13.65
Otavite 315
	CdCO3 = Cd+2 + CO3-2
	-log_k -12.1
	-delta_h -0.019 kcal
CdSiO3 328
	CdSiO3 + H2O + 2 H+ = Cd+2 + H4SiO4
	-log_k 9.06
	-delta_h -16.63 kcal
CdSO4 329
	CdSO4 = Cd+2 + SO4-2
	-log_k -0.1
	-delta_h -14.74 kcal
Cerussite 365
	PbCO3 = Pb+2 + CO3-2
	-log_k -13.13
	-delta_h 4.86 kcal
Anglesite 384
	PbSO4 = Pb+2 + SO4-2
	-log_k -7.79
	-delta_h 2.15 kcal
Pb(OH)2 389
	Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O
	-log_k 8.15
	-delta_h -13.99 kcal
GAS_BINARY_PARAMETERS
H2O(g)  CO2(g)           0.19
H2O(g)  H2S(g)           0.19
H2O(g)  H2Sg(g)          0.19
H2O(g)  CH4(g)           0.49
H2O(g)  Mtg(g)           0.49
H2O(g)  Methane(g)       0.49
H2O(g)  N2(g)            0.49
H2O(g)  Ntg(g)           0.49
H2O(g)  Ethane(g)        0.49
H2O(g)  Propane(g)       0.55
EXCHANGE_MASTER_SPECIES
	X X-
EXCHANGE_SPECIES
	X- = X-
	-log_k 0

	Na+ + X- = NaX
	-log_k 0
	-gamma 4.08 0.082

	K+ + X- = KX
	-log_k 0.7
	-gamma 3.5 0.015
	-delta_h -4.3 # Jardine & Sparks, 1984

	Li+ + X- = LiX
	-log_k -0.08
	-gamma 6 0
	-delta_h 1.4 # Merriam & Thomas, 1956

# !!!!!
#	  H+ + X- = HX
#	  -log_k  1.0
#	  -gamma  9.0	0

#	AmmH+ + X- = AmmHX
	NH4+ + X- = NH4X
	-log_k 0.6
	-gamma 2.5 0
	-delta_h -2.4 # Laudelout et al., 1968

	Ca+2 + 2 X- = CaX2
	-log_k 0.8
	-gamma 5 0.165
	-delta_h 7.2 # Van Bladel & Gheyl, 1980

	Mg+2 + 2 X- = MgX2
	-log_k 0.6
	-gamma 5.5 0.2
	-delta_h 7.4 # Laudelout et al., 1968

	Sr+2 + 2 X- = SrX2
	-log_k 0.91
	-gamma 5.26 0.121
	-delta_h 5.5 # Laudelout et al., 1968

	Ba+2 + 2 X- = BaX2
	-log_k 0.91
	-gamma 4 0.153
	-delta_h 4.5 # Laudelout et al., 1968

	Mn+2 + 2 X- = MnX2
	-log_k 0.52
	-gamma 6 0

	Fe+2 + 2 X- = FeX2
	-log_k 0.44
	-gamma 6 0

	Cu+2 + 2 X- = CuX2
	-log_k 0.6
	-gamma 6 0

	Zn+2 + 2 X- = ZnX2
	-log_k 0.8
	-gamma 5 0

	Cd+2 + 2 X- = CdX2
	-log_k 0.8
	-gamma 0 0

	Pb+2 + 2 X- = PbX2
	-log_k 1.05
	-gamma 0 0

	Al+3 + 3 X- = AlX3
	-log_k 0.41
	-gamma 9 0

	AlOH+2 + 2 X- = AlOHX2
	-log_k 0.89
	-gamma 0 0

SURFACE_MASTER_SPECIES
	Hfo_s Hfo_sOH
	Hfo_w Hfo_wOH
SURFACE_SPECIES
# All surface data from
# Dzombak and Morel, 1990
#
#
# Acid-base data from table 5.7
#
# strong binding site--Hfo_s,

	Hfo_sOH = Hfo_sOH
	-log_k 0

	Hfo_sOH + H+ = Hfo_sOH2+
	-log_k 7.29 # = pKa1,int

	Hfo_sOH = Hfo_sO- + H+
	-log_k -8.93 # = -pKa2,int

# weak binding site--Hfo_w

	Hfo_wOH = Hfo_wOH
	-log_k 0

	Hfo_wOH + H+ = Hfo_wOH2+
	-log_k 7.29 # = pKa1,int

	Hfo_wOH = Hfo_wO- + H+
	-log_k -8.93 # = -pKa2,int
###############################################
# CATIONS #
###############################################
#
# Cations from table 10.1 or 10.5
#
# Calcium
	Hfo_sOH + Ca+2 = Hfo_sOHCa+2
	-log_k 4.97

	Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
	-log_k -5.85
# Strontium
	Hfo_sOH + Sr+2 = Hfo_sOHSr+2
	-log_k 5.01

	Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+
	-log_k -6.58

	Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+
	-log_k -17.6
# Barium
	Hfo_sOH + Ba+2 = Hfo_sOHBa+2
	-log_k 5.46

	Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+
	-log_k -7.2 # table 10.5
#
# Cations from table 10.2
#
# Cadmium
	Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+
	-log_k 0.47

	Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+
	-log_k -2.91
# Zinc
	Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+
	-log_k 0.99

	Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+
	-log_k -1.99
# Copper
	Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+
	-log_k 2.89

	Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+
	-log_k 0.6 # table 10.5
# Lead
	Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+
	-log_k 4.65

	Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+
	-log_k 0.3 # table 10.5
#
# Derived constants table 10.5
#
# Magnesium
	Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+
	-log_k -4.6
# Manganese
	Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+
	-log_k -0.4 # table 10.5

	Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+
	-log_k -3.5 # table 10.5
# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096
	Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
	-log_k -0.95
# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M
	Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
	-log_k -2.98

	Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+
	-log_k -11.55
###############################################
# ANIONS #
###############################################
#
# Anions from table 10.6
#
# Phosphate
	Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O
	-log_k 31.29

	Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O
	-log_k 25.39

	Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O
	-log_k 17.72
#
# Anions from table 10.7
#
# Borate
	Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O
	-log_k 0.62
#
# Anions from table 10.8
#
# Sulfate
	Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O
	-log_k 7.78

	Hfo_wOH + SO4-2 = Hfo_wOHSO4-2
	-log_k 0.79
#
# Derived constants table 10.10
#
	Hfo_wOH + F- + H+ = Hfo_wF + H2O
	-log_k 8.7

	Hfo_wOH + F- = Hfo_wOHF-
	-log_k 1.6
#
# Carbonate: Van Geen et al., 1994 reoptimized for D&M model
#
	Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O
	-log_k 12.56

	Hfo_wOH + CO3-2 + 2 H+ = Hfo_wHCO3 + H2O
	-log_k 20.62
#
# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422.
#
	Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O	; log_K 4.28
	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22
	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69

MEAN_GAMMAS
CaCl2    Ca+2  1  Cl-    2
CaSO4    Ca+2  1  SO4-2  1
CaCO3    Ca+2  1  CO3-2  1
Ca(OH)2  Ca+2  1  OH-    2
MgCl2    Mg+2  1  Cl-    2
MgSO4    Mg+2  1  SO4-2  1
MgCO3    Mg+2  1  CO3-2  1
Mg(OH)2  Mg+2  1  OH-    2
NaCl     Na+   1  Cl-    1
Na2SO4   Na+   2  SO4-2  1
NaHCO3   Na+   1  HCO3-  1
Na2CO3   Na+   2  CO3-2  1
NaOH     Na+   1  OH-    1
KCl      K+    1  Cl-    1
K2SO4    K+    2  SO4-2  1
HCO3     K+    1  HCO3-  1
K2CO3    K+    2  CO3-2  1
KOH      K+    1  OH-    1
HCl      H+    1  Cl-    1
H2SO4    H+    2  SO4-2  1
HBr      H+    1  Br-    1

RATES

###########
#Quartz
###########
#
#######
# Example of quartz kinetic rates block:
#	  KINETICS
#	  Quartz
#		  -m0  158.8	 # 90 % Qu
#		  -parms 0.146  1.5
#		  -step 3.1536e8 in 10
#		  -tol 1e-12

Quartz
  -start
1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683
2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol
3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259)
4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz
5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35

10 dif_temp = 1/TK - 1/298
20 pk_w = 13.7 + 4700.4 * dif_temp
40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz"))
#			  Integrate...
50 SAVE moles * TIME
  -end

###########
#K-feldspar
###########
#
# Sverdrup and Warfvinge, 1995, Estimating field weathering rates
# using laboratory kinetics: Reviews in mineralogy and geochemistry,
# vol. 31, p. 485-541.
#
# As described in:
# Appelo and Postma, 2005, Geochemistry, groundwater
# and pollution, 2nd Edition: A.A. Balkema Publishers,
# p. 162-163 and 395-399.
#
# Assume soil is 10% K-feldspar by mass in 1 mm spheres (radius 0.05 mm)
# Assume density of rock and Kspar is 2600 kg/m^3 = 2.6 kg/L
# GFW Kspar 0.278 kg/mol
#
# Moles of Kspar per liter pore space calculation:
#   Mass of rock per liter pore space = 0.7*2.6/0.3	  = 6.07	kg rock/L pore space
#   Mass of Kspar per liter pore space 6.07x0.1	   = 0.607    kg Kspar/L pore space
#   Moles of Kspar per liter pore space 0.607/0.278	  = 2.18	mol Kspar/L pore space
#
# Specific area calculation:
#   Volume of sphere 4/3 x pi x r^3			  = 5.24e-13 m^3 Kspar/sphere
#   Mass of sphere 2600 x 5.24e-13			= 1.36e-9  kg Kspar/sphere
#   Moles of Kspar in sphere 1.36e-9/0.278		= 4.90e-9  mol Kspar/sphere
#   Surface area of one sphere 4 x pi x r^2		  = 3.14e-8  m^2/sphere
#   Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar
#
#
# Example of KINETICS data block for K-feldspar rate:
#	  KINETICS 1
#	  K-feldspar
#		  -m0 2.18	    # 10% Kspar, 0.1 mm cubes
#		  -m  2.18	    # Moles per L pore space
#		  -parms 6.41  0.1    # m^2/mol Kspar, fraction adjusts lab rate to field rate
#		  -time 1.5 year in 40

K-feldspar
 -start
1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar
3 REM PARM(2) = Adjusts lab rate to field rate
4 REM temp corr: from A&P, p. 162: E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
5 REM K-Feldspar parameters
10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3
20 RESTORE 10
30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
40 DATA 3500, 2000, 2500, 2000
50 RESTORE 40
60 READ e_H, e_H2O, e_OH, e_CO2
70 pk_CO2 = 13
80 n_CO2 = 0.6
100 REM Generic rate follows
110 dif_temp = 1/TK - 1/281
120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
130 REM rate by H+
140 pk_H = pk_H + e_H * dif_temp
150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
160 REM rate by hydrolysis
170 pk_H2O = pk_H2O + e_H2O * dif_temp
180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC)
190 REM rate by OH-
200 pk_OH = pk_OH + e_OH * dif_temp
210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH
220 REM rate by CO2
230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp
240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2
250 rate = rate_H + rate_H2O + rate_OH + rate_CO2
260 area = PARM(1) * M0 *(M/M0)^0.67
270 rate = PARM(2) * area * rate * (1-SR("K-feldspar"))
280 moles = rate * TIME
290 SAVE moles
 -end


###########
#Albite
###########
#
# Sverdrup and Warfvinge, 1995, Estimating field weathering rates
# using laboratory kinetics: Reviews in mineralogy and geochemistry,
# vol. 31, p. 485-541.
#
# As described in:
# Appelo and Postma, 2005, Geochemistry, groundwater
# and pollution, 2nd Edition: A.A. Balkema Publishers,
# p. 162-163 and 395-399.
#
# Example of KINETICS data block for Albite rate:
#	  KINETICS 1
#	  Albite
#		  -m0 0.46	    # 2% Albite, 0.1 mm cubes
#		  -m  0.46	    # Moles per L pore space
#		  -parms 6.04  0.1    # m^2/mol Albite, fraction adjusts lab rate to field rate
#		  -time 1.5 year in 40
#
# Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.05 mm)
# Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L
# GFW Albite 0.262 kg/mol
#
# Moles of Albite per liter pore space calculation:
#   Mass of rock per liter pore space = 0.7*2.6/0.3	  = 6.07	kg rock/L pore space
#   Mass of Albite per liter pore space 6.07x0.02	 = 0.121    kg Albite/L pore space
#   Moles of Albite per liter pore space 0.607/0.262	 = 0.46	mol Albite/L pore space
#
# Specific area calculation:
#   Volume of sphere 4/3 x pi x r^3			  = 5.24e-13 m^3 Albite/sphere
#   Mass of sphere 2600 x 5.24e-13			= 1.36e-9  kg Albite/sphere
#   Moles of Albite in sphere 1.36e-9/0.262		  = 5.20e-9  mol Albite/sphere
#   Surface area of one sphere 4 x pi x r^2		  = 3.14e-8  m^2/sphere
#   Specific area of Albite in sphere 3.14e-8/5.20e-9	= 6.04 m^2/mol Albite

Albite
 -start
1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
2 REM PARM(1) = Specific area of Albite m^2/mol Albite
3 REM PARM(2) = Adjusts lab rate to field rate
4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
5 REM Albite parameters
10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3
20 RESTORE 10
30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH
40 DATA 3500, 2000, 2500, 2000
50 RESTORE 40
60 READ e_H, e_H2O, e_OH, e_CO2
70 pk_CO2 = 13
80 n_CO2 = 0.6
100 REM Generic rate follows
110 dif_temp = 1/TK - 1/281
120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
130 REM rate by H+
140 pk_H = pk_H + e_H * dif_temp
150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)
160 REM rate by hydrolysis
170 pk_H2O = pk_H2O + e_H2O * dif_temp
180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC)
190 REM rate by OH-
200 pk_OH = pk_OH + e_OH * dif_temp
210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH
220 REM rate by CO2
230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp
240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2
250 rate = rate_H + rate_H2O + rate_OH + rate_CO2
260 area = PARM(1) * M0 *(M/M0)^0.67
270 rate = PARM(2) * area * rate * (1-SR("Albite"))
280 moles = rate * TIME
290 SAVE moles
 -end

########
#Calcite
########
# Example of KINETICS data block for calcite rate,
#   in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257
# KINETICS 1
# Calcite
# -tol   1e-8
# -m0    3.e-3
# -m	3.e-3
# -parms 1.67e5   0.6  # cm^2/mol calcite, exp factor
# -time  1 day

Calcite
   -start
1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite
2 REM PARM(2) = exponent for M/M0

10 si_cc = SI("Calcite")
20 IF (M <= 0 and si_cc < 0) THEN GOTO 200
30 k1 = 10^(0.198 - 444 / TK )
40 k2 = 10^(2.84 - 2177 /TK )
50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317 / TK)
60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737 / TK )
80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M
110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O"))
120 rate = rate * (1 - 10^(2/3*si_cc))
130 moles = rate * 0.001 * TIME # convert from mmol to mol
200 SAVE moles
   -end

#######
#Pyrite
#######
#
# Williamson, M.A. and Rimstidt, J.D., 1994,
# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454,
# rate equation is mol m^-2 s^-1.
#
# Example of KINETICS data block for pyrite rate:
#	  KINETICS 1
#	  Pyrite
#		  -tol    1e-8
#		  -m0	5.e-4
#		  -m	 5.e-4
#		  -parms  0.3	0.67	.5	 -0.11
#		  -time 1 day in 10
Pyrite
  -start
1 REM Williamson and Rimstidt, 1994
2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite)
3 REM PARM(2) = exp for (M/M0)
4 REM PARM(3) = exp for O2
5 REM PARM(4) = exp for H+

10 REM Dissolution in presence of DO
20 if (M <= 0) THEN GOTO 200
30 if (SI("Pyrite") >= 0) THEN GOTO 200
40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+")
50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0)
60 moles = 10^(log_area + log_rate) * TIME
200 SAVE moles
  -end

##########
#Organic_C
##########
#
# Example of KINETICS data block for SOC (sediment organic carbon):
#	  KINETICS 1
#	  Organic_C
#		  -formula C
#		  -tol    1e-8
#		  -m	 5e-3   # SOC in mol
#		  -time 30 year in 15
Organic_C
 -start
1 REM Additive Monod kinetics for SOC (sediment organic carbon)
2 REM Electron acceptors: O2, NO3, and SO4

10 if (M <= 0) THEN GOTO 200
20 mO2 = MOL("O2")
30 mNO3 = TOT("N(5)")
40 mSO4 = TOT("S(6)")
50 k_O2 = 1.57e-9 # 1/sec
60 k_NO3 = 1.67e-11 # 1/sec
70 k_SO4 = 1.e-13 # 1/sec
80 rate = k_O2 * mO2/(2.94e-4 + mO2)
90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3)
100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4)
110 moles = rate * M * (M/M0) * TIME
200 SAVE moles
 -end

###########
#Pyrolusite
###########
#
# Postma, D. and Appelo, C.A.J., 2000, GCA, vol. 64, pp. 1237-1247.
# Rate equation given as mol L^-1 s^-1
#
# Example of KINETICS data block for Pyrolusite
#	  KINETICS 1-12
#	  Pyrolusite
#		  -tol    1.e-7
#		  -m0	0.1
#		  -m	 0.1
#		  -time 0.5 day in 10
Pyrolusite
  -start
10 if (M <= 0) THEN GOTO 200
20 sr_pl = SR("Pyrolusite")
30 if (sr_pl > 1) THEN GOTO 100
40 REM sr_pl <= 1, undersaturated
50 Fe_t = TOT("Fe(2)")
60 if Fe_t < 1e-8 then goto 200
70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl)
80 GOTO 200
100 REM sr_pl > 1, supersaturated
110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
200 SAVE moles * SOLN_VOL
  -end

#
#  Additional definition of PHASES, RATE parameters, and RATES examples
#
#  RATE_PARAMETERS_PK has parameters from Palandri and Kharaka (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068.
#
#  RATE_PARAMETERS_SVD has two examples from Sverdrup, Oelkers, Lampa, Belyazid, Kurz, and Akselsson (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58.
#
#  RATE_PARAMETERS_HERMANSKA has parameters from Hermanska, Voigt, Marieni, Declercq, and Oelkers (2022, 2023). A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807, Part II: Secondary silicate minerals. Chemical Geology, p.121632.

#
#  Example RATES definitions and input files with KINETICS show the application in
#  Albite_PK # Palandri and Kharaka
#  Albite_Svd # Sverdrup
#  Albite_Hermanska
#  Calcite_PK # Palandri and Kharaka
#  Calcite # Plummer, Wigley, Parkhurst 1978, AJS 278, 179-216.
#  Quartz_PK # Palandri and Kharaka
#  Quartz_Svd # Sverdrup
#  Quartz_Hermanska #
#  Quartz_Rimstidt_Barnes
#  Montmorillonite # Na, K, Mg, Ca exchange, Hermanska rate for the TOT layer
#
PHASES # defined for formulas and affinities of kinetic (mostly) dissolving minerals
#        Unless noted otherwise, data from ThermoddemV1.10_15Dec2020.dat,
#           tidied with lsp.exe from https://phreeplot.org/lsp/lsp.html

Actinolite # Hornblende, Ferroactinolite
Ca2(Mg2.25Fe2.5Al0.25)(Si7.75Al0.25)O22(OH)2 + 15 H+ + 7 H2O = 0.5 Al+3 + 2 Ca+2 + 2.5 Fe+2 + 2.25 Mg+2 + 7.75 H4SiO4
	log_k 7.128
	delta_h -181.662 #kJ/mol #19bla/lac
	-analytic -5.0954182E3 -6.949504E-1 3.0825312E5 1.8133351E3 -1.8767155E7

Almandine # (alpha)
Fe3Al2Si3O12 + 12 H+ = 2 Al+3 + 3 Fe+2 + 3 H4SiO4
	log_k 42.18
	delta_h -458.683 #kJ/mol #95rob/hem
	-analytic -3.0848427E3 -4.4981168E-1 1.9672956E5 1.0990475E3 -1.0509115E7

Analcime
Na0.99Al0.99Si2.01O6:H2O + 3.96 H+ + 1.04 H2O = 0.99 Al+3 + 0.99 Na+ + 2.01 H4SiO4
	log_k 6.654
	delta_h -98 #kJ/mol #04neu/hov
	-analytic -1.3403358E3 -1.8135021E-1 8.3684586E4 4.7527556E2 -4.9476886E6

Andalusite
Al2SiO5 + 6 H+ = 2 Al+3 + H4SiO4 + H2O
	log_k 16.206
	delta_h -244.61 #kJ/mol #Internal calculation
	-analytic -1.339469E3 -2.048042E-1 8.5279067E4 4.7661954E2 -4.3249835E6

Andesine # defined for elemental release
Na0.6Ca0.4Si2.6Al1.4O8 + 8 H2O = 0.6 Na+ + 0.4 Ca+2 + 2.6 H4SiO4 + 1.4 Al(OH)4-

Andradite
Ca3Fe2Si3O12 + 12 H+ = 3 Ca+2 + 2 Fe+3 + 3 H4SiO4
	log_k 33.787
	delta_h -327.864 #kJ/mol #Internal calculation
	-analytic -2.9077837E3 -4.2372897E-1 1.7981493E5 1.040602E3 -9.7870213E6

Anglesite
PbSO4 = Pb+2 + SO4-2
	log_k -7.848
	delta_h 11.55 #kJ/mol #89cox/wag
	-analytic -1.6531905E3 -2.6395706E-1 9.1051907E4 5.9877724E2 -5.5987833E6

Annite
KFe3(AlSi3)O10(OH)2 + 10 H+ = Al+3 + 3 Fe+2 + K+ + 3 H4SiO4
	log_k 32.771
	delta_h -306.153 #kJ/mol #92cir/nav
	-analytic -2.6382558E3 -3.7460641E-1 1.6621477E5 9.4111433E2 -9.2002058E6

Anorthite
Ca(Al2Si2)O8 + 8 H+ = 2 Al+3 + Ca+2 + 2 H4SiO4
	log_k 24.235
	delta_h -303.522 #kJ/mol #95rob/hem
	-analytic -1.9788284E3 -2.9190197E-1 1.2612201E5 7.0425974E2 -6.7173266E6

Anthophyllite
Mg7Si8O22(OH)2 + 14 H+ + 8 H2O = 7 Mg+2 + 8 H4SiO4
	log_k 73.783
	delta_h -583.247 #kJ/mol #95rob/hem
	-analytic -5.2321622E3 -7.0079895E-1 3.3845592E5 1.8579984E3 -1.9360477E7

Antigorite
Mg48Si34O85(OH)62 + 96 H+ = 48 Mg+2 + 34 H4SiO4 + 11 H2O
	log_k 500.08
	delta_h -3743.421 #kJ/mol #98hol/pow
	-analytic -2.9383249E4 -4.0195982 1.8738549E6 1.0481455E4 -1.0123582E8

# As2S3  # Orpiment # no As in phreeqc.dat
# As2S3 + 6H2O = 2H2AsO3- + 3HS- + 5H+
# log_k -65.110
# delta_h 334.975 #kJ/mol        #Internal calculation
# -analytic -2.5599772E+3 -4.2267991E-1 1.1988784E+5 9.3328822E+2 -8.0517057E+6

Augite # Pyroxene(CaAl)
CaAl(AlSi)O6 + 8 H+ = 2 Al+3 + Ca+2 + H4SiO4 + 2 H2O
	log_k 36.234
	delta_h -370.792 #kJ/mol #Internal calculation
	-analytic -1.5908243E3 -2.4603865E-1 1.0453251E5 5.681931E2 -4.9909659E6

Biotite # defined for elemental release
KFe3(AlSi3)O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 H4SiO4

Bronzite # defined for elemental release
Mg0.8Fe0.2SiO3 + 2 H+ + H2O = 0.8 Mg+2 + 0.2 Fe+2 + H4SiO4

Brucite
Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O
	log_k 17.112
	delta_h -114.518 #kJ/mol #08bla
	-analytic -3.5641635E2 -5.3167189E-2 2.4317829E4 1.2873122E2 -9.5286882E5

Bytownite # defined for elemental release
Na0.2Ca0.8Si2.2Al1.8O8 + 8 H2O = 0.2 Na+ + 0.8 Ca+2 + 2.2 H4SiO4 + 1.8 Al(OH)4-

Chabazite
Ca(Al2Si4)O12:6H2O + 8 H+ = 2 Al+3 + Ca+2 + 4 H4SiO4 + 2 H2O
	log_k 11.541
	delta_h -200.464 #kJ/mol #08bla
	-analytic -2.5875779E3 -3.5298441E-1 1.6180839E5 9.1700928E2 -9.5494778E6

Chamosite(Daphnite)
Fe5Al(AlSi3)O10(OH)8 + 16 H+ = 2 Al+3 + 5 Fe+2 + 3 H4SiO4 + 6 H2O
	log_k 47.603
	delta_h -497.518 #kJ/mol #01vid/par
	-analytic -3.7422355E3 -5.4789298E-1 2.3185338E5 1.338448E3 -1.2120616E7

Chrysotile
Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O
	log_k 33.182
	delta_h -244.552 #kJ/mol #04eva
	-analytic -1.8039877E3 -2.4743291E-1 1.1552931E5 6.4375706E2 -6.1763163E6

Clinochlore
Mg5Al(AlSi3)O10(OH)8 + 16 H+ = 2 Al+3 + 5 Mg+2 + 3 H4SiO4 + 6 H2O
	log_k 61.706
	delta_h -593.773 #kJ/mol #05vid/par
	-analytic -3.933293E3 -5.6860144E-1 2.4698841E5 1.4055516E3 -1.2607E7

Clinoptilolite(Ca)
Ca0.55(Si4.9Al1.1)O12:3.9H2O + 4.4 H+ + 3.7 H2O = 1.1 Al+3 + 0.55 Ca+2 + 4.9 H4SiO4
	log_k -2.085
	delta_h -58.407 #kJ/mol #09bla
	-analytic -2.3815518E3 -3.0085981E-1 1.4942318E5 8.390927E2 -9.6254008E6

Clinoptilolite(K)
K1.1(Si4.9Al1.1)O12:2.7H2O + 4.4 H+ + 4.9 H2O = 1.1 Al+3 + 1.1 K+ + 4.9 H4SiO4
	log_k -1.142
	delta_h -49.035 #kJ/mol #09bla
	-analytic -2.3148616E3 -2.905299E-1 1.4612903E5 8.1530832E2 -9.5298429E6

Clinoptilolite(Na)
Na1.1(Si4.9Al1.1)O12:3.5H2O + 4.4 H+ + 4.1 H2O = 1.1 Al+3 + 1.1 Na+ + 4.9 H4SiO4
	log_k -0.113
	delta_h -50.769 #kJ/mol #09bla
	-analytic -2.3846087E3 -2.9645291E-1 1.4988094E5 8.401942E2 -9.6738611E6

Cordierite
Mg2Al3(AlSi5)O18 + 16 H+ + 2 H2O = 4 Al+3 + 2 Mg+2 + 5 H4SiO4
	log_k 49.433
	delta_h -648.745 #kJ/mol #95rob/hem
	-analytic -4.3696636E3 -6.2958321E-1 2.8022776E5 1.5507866E3 -1.5147654E7

Cristobalite # (alpha)
SiO2 + 2 H2O = H4SiO4
	log_k -3.158
	delta_h 18.829 #kJ/mol #04fab/sax
	-analytic -3.544017E2 -4.1702635E-2 2.2114271E4 1.2427357E2 -1.6001472E6

# Cristobalite(beta)
# SiO2 + 2H2O = 1H4SiO4
# log_k -3.096
# #delta_h   0     #kJ/mol
# -analytic -3.6088361E+2 -4.1957223E-2 2.2873339E+4 1.2628239E+2 -1.6799304E+6

Dawsonite
NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O
	log_k 4.327
	delta_h -76.33 #kJ/mol #76fer/stu
	-analytic -1.21599E3 -1.9110794E-1 6.8919359E4 4.3970018E2 -3.7220307E6

Diaspore
AlO(OH) + 3 H+ = Al+3 + 2 H2O
	log_k 6.866
	delta_h -108.76 #kJ/mol #95rob/hem
	-analytic -4.8201662E2 -7.7930965E-2 2.9964822E4 1.7237439E2 -1.3257386E6

Diopside
CaMg(SiO3)2 + 4 H+ + 2 H2O = Ca+2 + Mg+2 + 2 H4SiO4
	log_k 21.743
	delta_h -153.574 #kJ/mol #Internal calculation
	-analytic -1.332806E3 -1.8198553E-1 8.603858E4 4.749095E2 -4.8802351E6

Dolomite(disordered)
CaMg(CO3)2 + 2 H+ = 2 HCO3- + Ca+2 + Mg+2
	log_k 4.299
	delta_h -73.162 #kJ/mol #78hel/del,92ajoh
	-analytic -1.7814432E3 -2.8852695E-1 9.9263747E4 6.4714027E2 -5.5533944E6

Edenite # (alpha)
Na(Ca2Mg5)(AlSi7)O22(OH)2 + 18 H+ + 4 H2O = Al+3 + 2 Ca+2 + 5 Mg+2 + Na+ + 7 H4SiO4
	log_k 81.946
	delta_h -679.296 #kJ/mol #97got
	-analytic -5.4623009E3 -7.5241996E-1 3.5051336E5 1.9444511E3 -1.942E7

Enstatite # (alpha)
MgSiO3 + 2 H+ + H2O = Mg+2 + H4SiO4
	log_k 11.844
	delta_h -93.265 #kJ/mol #78hel/del
	-analytic -7.0139177E2 -9.4618096E-2 4.5846726E4 2.4912172E2 -2.5565294E6

Epidote
Ca2FeAl2Si3O12(OH) + 13 H+ = 2 Al+3 + 2 Ca+2 + Fe+3 + 3 H4SiO4 + H2O
	log_k 32.23
	delta_h -411.613 #kJ/mol #04got
	-analytic -3.1567388E3 -4.6487997E-1 1.9676775E5 1.1260692E3 -1.0558252E7

Fayalite
Fe2SiO4 + 4 H+ = 2 Fe+2 + H4SiO4
	log_k 19.03
	delta_h -157.157 #kJ/mol #Internal calculation
	-analytic -1.0258478E3 -1.4618015E-1 6.6129821E4 3.6618221E2 -3.5053712E6

Ferroactinolite # = Ferrotremolite
(Ca2Fe5)Si8O22(OH)2 + 14 H+ + 8 H2O = 2 Ca+2 + 5 Fe+2 + 8 H4SiO4
	log_k 53.699
	delta_h -412.225 #kJ/mol #Internal calculation
	-analytic -4.942592E3 -6.6976495E-1 3.1400258E5 1.7585882E3 -1.8552107E7

Fluorapatite # (Natur)
Ca5(PO4)3F + 6 H+ = 5 Ca+2 + F- + 3 H2PO4-
	log_k -0.91
	delta_h -115.601 #kJ/mol #Internal calculation
	-analytic -3.7675938E3 -6.2227437E-1 2.0719593E5 1.369906E3 -1.1775417E7

Forsterite
Mg2SiO4 + 4 H+ = 2 Mg+2 + H4SiO4
	log_k 28.609
	delta_h -217.115 #kJ/mol #Internal calculation
	-analytic -1.0983766E3 -1.5385695E-1 7.321503E4 3.91599E2 -3.7061609E6

Glauconite
(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 + 7 H+ + 3 H2O = 0.5 Al+3 + 1.25 Fe+3 + 0.75 K+ + 0.25 Mg+2 + 3.75 H4SiO4 + 0.25 Fe+2
	log_k 1.873
	delta_h -120.903 #kJ/mol #15bla/vie
	-analytic -2.3976207E3 -3.2091227E-1 1.4807364E5 8.4865741E2 -9.0151175E6

Glaucophane
Na2(Mg3Al2)Si8O22(OH)2 + 14 H+ + 8 H2O = 2 Al+3 + 3 Mg+2 + 2 Na+ + 8 H4SiO4
	log_k 37.026
	delta_h -378.727 #kJ/mol #95rob/hem
	-analytic -5.095188E3 -6.8518568E-1 3.2040873E5 1.8087612E3 -1.9006796E7

Grossular
Ca3Al2Si3O12 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 H4SiO4
	log_k 49.372
	delta_h -442.383 #kJ/mol #95rob/hem
	-analytic -2.9566754E3 -4.3410622E-1 1.8868769E5 1.057027E3 -1.0038715E7
# Hornblende # see Actinolite, Edenite, Pargasite, Ferroactinolite

Heulandite(Ca)
Ca1.07Al2.14Si6.86O18:6.17H2O + 8.56 H+ + 3.27 H2O = 2.14 Al+3 + 1.07 Ca+2 + 6.86 H4SiO4
	log_k 2.457
	delta_h -139.108 #kJ/mol #09bla
	-analytic -3.7607701E3 -5.0483789E-1 2.3083824E5 1.3337643E3 -1.4294418E7

# Ilmenite # Ti not in phreeqc.dat
# FeTiO3 + 2H+ + 1H2O = 1Fe+2 + 1Ti(OH)4
# log_k 1.816
# delta_h -87.445 #kJ/mol        #Internal calculation
# -analytic -7.7719505E+2 -8.1479565E-2 4.34898E+4 2.7302259E+2 -1.612373E+6

Heulandite(Na)
Na2.14Al2.14Si6.86O18:6.17H2O + 8.56 H+ + 3.27 H2O = 2.14 Al+3 + 2.14 Na+ + 6.86 H4SiO4
	log_k 2.797
	delta_h -126.775 #kJ/mol #09bla
	-analytic -3.7890714E3 -4.9720069E-1 2.3269508E5 1.3423841E3 -1.4400431E7

Jadeite
NaAl(SiO3)2 + 4 H+ + 2 H2O = Al+3 + Na+ + 2 H4SiO4
	log_k 7.561
	delta_h -95.502 #kJ/mol #95rob/hem
	-analytic -1.3237509E3 -1.8118316E-1 8.2628986E4 4.7016122E2 -4.9060741E6

Kyanite
Al2SiO5 + 6 H+ = 2 Al+3 + H4SiO4 + H2O
	log_k 15.936
	delta_h -240.322 #kJ/mol #Internal calculation
	-analytic -1.3447799E3 -2.0581745E-1 8.5324148E4 4.7877192E2 -4.3369481E6

Labradorite # defined for elemental release
Na0.4Ca0.6Si2.4Al1.6O8 + 8 H2O = 0.4 Na+ + 0.6 Ca+2 + 2.4 H4SiO4 + 1.6 Al(OH)4-

Larnite(alpha)
Ca2SiO4 + 4 H+ = 2 Ca+2 + H4SiO4
	log_k 39.044
	delta_h -238.161 #kJ/mol #95rob/hem
	-analytic -8.9908942E2 -1.301379E-1 6.3335055E4 3.2296168E2 -3.0793446E6

Larnite(beta)
Ca2SiO4 + 4 H+ = 2 Ca+2 + H4SiO4
	log_k 39.322
#delta_h 0 #kJ/mol
	-analytic -9.0365527E2 -1.3027777E-1 6.4015139E4 3.243254E2 -3.1477489E6

Larnite(gamma)
Ca2SiO4 + 4 H+ = 2 Ca+2 + H4SiO4
	log_k 41.444
#delta_h 0 #kJ/mol
	-analytic -8.7896206E2 -1.2907359E-1 6.3430487E4 3.1585123E2 -3.1477489E6

Laumontite
Ca(Al2Si4)O12:4H2O + 8 H+ = 2 Al+3 + Ca+2 + 4 H4SiO4
	log_k 11.695
	delta_h -204.244 #kJ/mol #96kis/nav
	-analytic -2.6447429E3 -3.6684244E-1 1.6419074E5 9.3900001E2 -9.6343473E6

Leonhardtite
MgSO4:4H2O = Mg+2 + SO4-2 + 4 H2O
	log_k -0.886
	delta_h -24.03 #kJ/mol #74nau/ryz
	-analytic -1.8009396E3 -2.6450971E-1 9.9216758E4 6.5010323E2 -5.5554353E6

Leucite # minteq.dat
KAlSi2O6 + 2 H2O + 4 H+ = 2 H4SiO4 + Al+3 + K+
	log_k 6.423
	delta_h -22.085 kcal

Lizardite
Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O
	log_k 33.093
	delta_h -242.552 #kJ/mol #04eva
	-analytic -1.8045338E3 -2.475614E-1 1.1546724E5 6.4405193E2 -6.1786442E6

Magnetite
Fe3O4 + 8 H+ = 2 Fe+3 + Fe+2 + 4 H2O
	log_k 10.362
	delta_h -215.594 #kJ/mol #90hem
	-analytic -1.3520774E3 -2.1498134E-1 8.0017747E4 4.8502632E2 -3.7344997E6

Microcline
K(AlSi3)O8 + 4 H+ + 4 H2O = Al+3 + K+ + 3 H4SiO4
	log_k 0.015
	delta_h -49.203 #kJ/mol #95rob/hem
	-analytic -1.6018728E3 -2.1339241E-1 9.9207574E4 5.6723025E2 -6.2943433E6

Montmorillonite(HcCa)
Ca0.3Mg0.6Al1.4Si4O10(OH)2 + 6 H+ + 4 H2O = 1.4 Al+3 + 0.3 Ca+2 + 0.6 Mg+2 + 4 H4SiO4
	log_k 6.903
	delta_h -154.564 #kJ/mol #15bla/vie
	-analytic -2.3616529E3 -3.1379357E-1 1.4899818E5 8.3431323E2 -9.0744862E6

Montmorillonite(HcK)
K0.6Mg0.6Al1.4Si4O10(OH)2 + 6 H+ + 4 H2O = 1.4 Al+3 + 0.6 K+ + 0.6 Mg+2 + 4 H4SiO4
	log_k 4.449
	delta_h -119.628 #kJ/mol #15bla/vie
	-analytic -2.3324885E3 -3.0832834E-1 1.4605682E5 8.2462838E2 -9.022722E6

Montmorillonite(HcMg)
Mg0.3Mg0.6Al1.4Si4O10(OH)2 + 6 H+ + 4 H2O = 1.4 Al+3 + 0.9 Mg+2 + 4 H4SiO4
	log_k 5.996
	delta_h -156.964 #kJ/mol #15bla/vie
	-analytic -2.3909331E3 -3.1726069E-1 1.5070041E5 8.4429278E2 -9.163021E6

Montmorillonite(HcNa)
Na0.6Mg0.6Al1.4Si4O10(OH)2 + 6 H+ + 4 H2O = 1.4 Al+3 + 0.6 Mg+2 + 0.6 Na+ + 4 H4SiO4
	log_k 5.472
	delta_h -135.658 #kJ/mol #15bla/vie
	-analytic -2.3671642E3 -3.1193536E-1 1.486659E5 8.3634354E2 -9.1085654E6

Montmorillonite(MgCa)
Ca0.17Mg0.34Al1.66Si4O10(OH)2 + 6 H+ + 4 H2O = 1.66 Al+3 + 0.17 Ca+2 + 0.34 Mg+2 + 4 H4SiO4
	log_k 4.222
	delta_h -146.668 #kJ/mol #15bla/vie
	-analytic -2.3648299E3 -3.1580182E-1 1.4861699E5 8.3532612E2 -9.0862785E6

Montmorillonite(MgK)
K0.34Mg0.34Al1.66Si4O10(OH)2 + 6 H+ + 4 H2O = 1.66 Al+3 + 0.34 K+ + 0.34 Mg+2 + 4 H4SiO4
	log_k 2.83
	delta_h -126.865 #kJ/mol #15bla/vie
	-analytic -2.3483045E3 -3.1270489E-1 1.4694997E5 8.2983827E2 -9.056946E6

Montmorillonite(MgMg)
Mg0.17Mg0.34Al1.66Si4O10(OH)2 + 6 H+ + 4 H2O = 1.66 Al+3 + 0.51 Mg+2 + 4 H4SiO4
	log_k 3.708
	delta_h -148.028 #kJ/mol #15bla/vie
	-analytic -2.3814282E3 -3.1776702E-1 1.4958186E5 8.4098328E2 -9.1364559E6

Montmorillonite(MgNa)
Na0.34Mg0.34Al1.66Si4O10(OH)2 + 6 H+ + 4 H2O = 1.66 Al+3 + 0.34 Mg+2 + 0.34 Na+ + 4 H4SiO4
	log_k 3.411
	delta_h -135.953 #kJ/mol #15bla/vie
	-analytic -2.3679565E3 -3.1474933E-1 1.4842879E5 8.3647775E2 -9.1055977E6

MordeniteB # (Ca)
Ca0.515Al1.03Si4.97O12:3.1H2O + 4.12 H+ + 4.78 H2O = 1.03 Al+3 + 0.515 Ca+2 + 4.97 H4SiO4
	log_k -2.898
	delta_h -56.278 #kJ/mol #09bla
	-analytic -2.3577543E3 -2.9682032E-1 1.4847577E5 8.2993876E2 -9.6241393E6

MordeniteJ
Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O + 3.76 H+ + 4.772 H2O = 0.94 Al+3 + 0.289 Ca+2 + 0.362 Na+ + 5.06 H4SiO4
	log_k -4.16
	delta_h -29.442 #kJ/mol #92joh/tas
	-analytic -2.3112502E3 -2.9430315E-1 1.4403365E5 8.1541676E2 -9.418252E6

Muscovite # (ordered)
KAl2(AlSi3)O10(OH)2 + 10 H+ = 3 Al+3 + K+ + 3 H4SiO4
	log_k 11.353
	delta_h -253.923 #kJ/mol #06bla/pia
	-analytic -2.5862792E3 -3.7607072E-1 1.5907562E5 9.2024545E2 -8.9668534E6

Natrolite
Na2(Al2Si3)O10:2H2O + 8 H+ = 2 Al+3 + 2 Na+ + 3 H4SiO4
	log_k 19.326
	delta_h -215.463 #kJ/mol #83joh/flo
	-analytic -2.303612E3 -3.1993458E-1 1.4352482E5 8.1980235E2 -8.1431211E6

Nepheline
Na(AlSi)O4 + 4 H+ = Al+3 + Na+ + H4SiO4
	log_k 14.077
	delta_h -144.506 #kJ/mol #Internal calculation
	-analytic -9.7409139E2 -1.3955693E-1 6.2423687E4 3.467383E2 -3.3400695E6

Oligoclase # defined for elemental release
Na0.8Ca0.2Si2.8Al1.2O8 + 8 H2O = 0.8 Na+ + 0.2 Ca+2 + 2.8 H4SiO4 + 1.2 Al(OH)4-

Palygorskite # defined for elemental release
Mg2Al2Si8O20(OH)2:8H2O + 10 H+ + 2 H2O = 2 Mg+2 + 2 Al+3 + 8 H4SiO4

Paragonite
NaAl2(AlSi3)O10(OH)2 + 10 H+ = 3 Al+3 + Na+ + 3 H4SiO4
	log_k 16.804
	delta_h -294.623 #kJ/mol #96rou/hov
	-analytic -2.6452559E3 -3.8247258E-1 1.64246E5 9.4070011E2 -9.1107641E6

Pargasite # Hornblende
Na(Ca2Mg4Al)(Al2Si6)O22(OH)2 + 22 H+ = 3 Al+3 + 2 Ca+2 + 4 Mg+2 + Na+ + 6 H4SiO4
	log_k 104.557
	delta_h -940.614 #kJ/mol #Internal calculation
	-analytic -5.7962939E3 -8.2700886E-1 3.7555969E5 2.0652064E3 -1.9772394E7

Phlogopite
KMg3(AlSi3)O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 H4SiO4
	log_k 41.098
	delta_h -353.123 #kJ/mol #92cir/nav
	-analytic -2.7194067E3 -3.8106546E-1 1.7318081E5 9.69566E2 -9.4102646E6

Prehnite
Ca2Al2Si3O10(OH)2 + 10 H+ = 2 Al+3 + 2 Ca+2 + 3 H4SiO4
	log_k 32.596
	delta_h -339.617 #kJ/mol #98cha/kru
	-analytic -2.6255465E3 -3.8041883E-1 1.6586587E5 9.3642007E2 -9.0549681E6

Pyrophyllite
Al2Si4O10(OH)2 + 6 H+ + 4 H2O = 2 Al+3 + 4 H4SiO4
	log_k -0.418
	delta_h -128.924 #kJ/mol #95rob/hem
	-analytic -2.3595061E3 -3.237303E-1 1.4585394E5 8.3524091E2 -8.9193526E6

Pyrrhotite(Hx) # Pyrrhotite
FeS + H+ = Fe+2 + HS-
	log_k -3.679
	delta_h -10.009 #kJ/mol #05wal/pel
	-analytic -1.1321823E3 -1.8235764E-1 6.1304821E4 4.1103628E2 -3.5403537E6

Pyrrhotite(Mc) # Pyrrhotite
FeS + H+ = Fe+2 + HS-
	log_k -3.679
	delta_h -10.009 #kJ/mol #05wal/pel
	-analytic -1.1321823E3 -1.8235764E-1 6.1304821E4 4.1103628E2 -3.5403537E6

Rhyolite # a mixture of minerals, defined for elemental release...
Na0.078K0.046Al0.26Si1.23O2.912 + 3.048 H2O = 0.136 H+ + 0.078 Na+ + 0.046 K+ + 0.26 Al(OH)4- + 1.23 H4SiO4

Riebeckite
Na2(Fe3Fe2)Si8O22(OH)2 + 14 H+ + 8 H2O = 3 Fe+2 + 2 Na+ + 8 H4SiO4 + 2 Fe+3
	log_k 9.199
	delta_h -197.377 #kJ/mol #98hol/pow
	-analytic -5.0079102E3 -6.7170777E-1 3.0608951E5 1.7785742E3 -1.8686839E7

Saponite(Ca)
Ca0.17Mg3Al0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + 0.17 Ca+2 + 3 Mg+2 + 3.66 H4SiO4
	log_k 29.355
	delta_h -262.766 #kJ/mol #15bla/vie
	-analytic -2.5667428E3 -3.4039957E-1 1.6475488E5 9.099285E2 -9.472597E6

Saponite(FeCa)
Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + 0.17 Ca+2 + Fe+2 + 2 Mg+2 + 3.66 H4SiO4
	log_k 26.569
	delta_h -250.636 #kJ/mol #15bla/vie
	-analytic -2.5356344E3 -3.373844E-1 1.6236385E5 8.9871835E2 -9.386812E6

Saponite(FeK)
K0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + Fe+2 + 0.34 K+ + 2 Mg+2 + 3.66 H4SiO4
	log_k 25.398
	delta_h -232.093 #kJ/mol #15bla/vie
	-analytic -2.515955E3 -3.3384661E-1 1.6058454E5 8.9209651E2 -9.3470003E6

Saponite(FeMg)
Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + Fe+2 + 2.17 Mg+2 + 3.66 H4SiO4
	log_k 26.022
	delta_h -251.806 #kJ/mol #15bla/vie
	-analytic -2.5507675E3 -3.3914471E-1 1.6323608E5 9.0384868E2 -9.4321235E6

Saponite(FeNa)
Na0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + Fe+2 + 2 Mg+2 + 0.34 Na+ + 3.66 H4SiO4
	log_k 25.896
	delta_h -240.711 #kJ/mol #15bla/vie
	-analytic -2.5368817E3 -3.3606965E-1 1.6211086E5 8.9919435E2 -9.3999007E6

Saponite(K)
K0.33Mg3Al0.33Si3.67O10(OH)2 + 7.32 H+ + 2.68 H2O = 0.33 Al+3 + 0.33 K+ + 3 Mg+2 + 3.67 H4SiO4
	log_k 27.43
	delta_h -239.483 #kJ/mol #15bla/vie
	-analytic -2.544416E3 -3.3629993E-1 1.6263915E5 9.0231366E2 -9.4312976E6

Saponite(Mg)
Mg0.17Mg3Al0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + 3.17 Mg+2 + 3.66 H4SiO4
	log_k 28.81
	delta_h -263.946 #kJ/mol #15bla/vie
	-analytic -2.5818719E3 -3.4215988E-1 1.6562747E5 9.1505763E2 -9.5179085E6

Saponite(Na)
Na0.33Mg3Al0.33Si3.67O10(OH)2 + 7.32 H+ + 2.68 H2O = 0.33 Al+3 + 3 Mg+2 + 0.33 Na+ + 3.67 H4SiO4
	log_k 27.971
	delta_h -248.219 #kJ/mol #15bla/vie
	-analytic -2.5647603E3 -3.3846001E-1 1.6414122E5 9.0921188E2 -9.482682E6

Saponite(SapCa)
(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.055)O10(OH)2 + 7.724 H+ + 2.276 H2O = 0.397 Al+3 + 0.038 Ca+2 + 0.034 Fe+3 + 0.021 K+ + 2.949 Mg+2 + 0.394 Na+ + 3.569 H4SiO4 + 0.021 Fe+2
	log_k 31.473
	delta_h -277.172 #kJ/mol #13gai/bla
	-analytic -2.5790231E3 -3.508959E-1 1.6429225E5 9.168404E2 -9.2969386E6

Scolecite
CaAl2Si3O10:3H2O + 8 H+ = 2 Al+3 + Ca+2 + 3 H4SiO4 + H2O
	log_k 16.647
	delta_h -233.213 #kJ/mol #83joh/flo
	-analytic -2.3692738E3 -3.4026162E-1 1.4623007E5 8.4431312E2 -8.2035956E6

Smectite # (MX80)
Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2 + 7.048 H+ + 2.952 H2O = 1.86 Al+3 + 0.009 Ca+2 + 0.173 Fe+3 + 0.024 K+ + 0.214 Mg+2 + 0.409 Na+ + 3.738 H4SiO4 + 0.035 Fe+2
	log_k 5.278
	delta_h -175.308 #kJ/mol #12gai/bla
	-analytic -2.4267042E3 -3.3712249E-1 1.5038583E5 8.6021197E2 -8.9284687E6

Smectite(MX80:3.989H2O)
Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:3.989H2O + 7.048 H+ = 1.86 Al+3 + 0.009 Ca+2 + 0.173 Fe+3 + 0.024 K+ + 0.214 Mg+2 + 0.409 Na+ + 3.738 H4SiO4 + 0.035 Fe+2 + 1.037 H2O
	log_k 1.774
	delta_h -148.524 #kJ/mol #12gai/bla
	-analytic -2.3838609E3 -3.2232449E-1 1.4844358E5 8.4261556E2 -8.9910004E6

Smectite(MX80:5.189H2O)
Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:5.189H2O + 7.048 H+ = 1.86 Al+3 + 0.009 Ca+2 + 0.173 Fe+3 + 0.024 K+ + 0.214 Mg+2 + 0.409 Na+ + 3.738 H4SiO4 + 0.035 Fe+2 + 2.237 H2O
	log_k 1.435
	delta_h -140.43 #kJ/mol #12gai/bla
	-analytic -2.3706061E3 -3.2008903E-1 1.4737914E5 8.3812012E2 -8.9524821E6

Spodumene # from core10.dat
LiAlSi2O6 + 4 H+ + 2 H2O = Al+3 + Li+ + 2 H4SiO4
	log_k 6.9972
	delta_h -89.1817
	-analytic -9.8111 2.1191e-3 9.692e3 -3.0484 -7.8822e5
	-Vm 58.37

Staurolite
Fe2Al9Si4O23(OH) + 31 H+ = 9 Al+3 + 2 Fe+2 + 4 H4SiO4 + 8 H2O
	log_k 216.34
	delta_h -1956.484 #kJ/mol #87woo/gar
	-analytic -6.5297334E3 -1.0061427 4.5225123E5 2.3281295E3 -2.0588442E7

Stilbite
NaCa2(Al5Si13)O36:16H2O + 20 H+ = 5 Al+3 + 2 Ca+2 + Na+ + 13 H4SiO4
	log_k 23.044
	delta_h -403.823 #kJ/mol #01fri/neu
	-analytic -7.4700792E3 -1.0099722 4.6170528E5 2.6510812E3 -2.7934606E7

Thomsonite # defined for elemental release
Na0.5CaAl2.5Si2.5O10:3H2O + 10 H+ = 2.5 Al+3 + 0.5 Na+ + Ca+2 + 2.5 H4SiO4 + 3 H2O

Tourmaline # defined for elemental release
NaFe1.5Mg1.5Al6B3Si6O27(OH)4 + 26 H2O + H+ = Na+ + 1.5 Fe+2 + 1.5 Mg+2 + 6 Al(OH)4- + 3 H3BO3 + 6 H4SiO4

Tremolite
(Ca2Mg5)Si8O22(OH)2 + 14 H+ + 8 H2O = 2 Ca+2 + 5 Mg+2 + 8 H4SiO4
	log_k 67.281
	delta_h -502.247 #kJ/mol #95rob/hem
	-analytic -5.0977019E3 -6.8545317E-1 3.2680746E5 1.8129659E3 -1.8919407E7

# Uraninite
#        UO2 + 4 H+ = U+4 + 2 H2O
#        log_k          -3.490
#        delta_h        -18.630 kcal

Wollastonite
CaSiO3 + 2 H+ + H2O = Ca+2 + H4SiO4
	log_k 14.047
	delta_h -85.986 #kJ/mol #78hel/del,92ajoh
	-analytic -6.3184784E2 -8.6944016E-2 4.1722732E4 2.2563038E2 -2.3494013E6

Zoisite
Ca2Al3Si3O12(OH) + 13 H+ = 3 Al+3 + 2 Ca+2 + 3 H4SiO4 + H2O
	log_k 43.848
	delta_h -485.113 #kJ/mol #01sme/fra
	-analytic -3.1722373E3 -4.6912132E-1 2.0150433E5 1.1315082E3 -1.0643978E7

RATE_PARAMETERS_PK
#               Acid                    Neutral         Base
#               log K   E       n(H+)   log K   E       log K   E       n(OH-)
#               ================================================================
Quartz          -30     0       0       -13.4   90.9    -30     0       0       # Table 4
#
SiO2(a)         -30     0       0       -12.31  76      -30     0       0       # Table 6
Cristobalite    -30     0       0       -12.31  65      -30     0       0
#
Albite          -10.16  65      0.317   -12.56  65      -15.6   66.5    -0.471  # Table 1
Oligoclase      -9.67   65      0.457   -11.84  69.8    -30     0       0       # Table 13
Andesine        -8.88   53.5    0.541   -11.47  57.4    -30     0       0
Labradorite     -7.87   42.1    0.626   -10.91  45.2    -30     0       0
Bytownite       -5.85   29.3    1.018   -9.82   31.5    -30     0       0
Anorthite       -3.5    16.6    1.411   -9.12   17.8    -30     0       0
#
K-feldspar      -10.06  51.7    0.5     -12.41  38      -21.2   94.1    -0.823  # Table 15
#
Nepheline       -2.73   62.9    1.13    -8.56   65.4    -10.76  37.8    -0.2    # Table 18
Leucite         -6      132.2   0.7     -9.2    75.5    -10.66  56.6    -0.2
#
Forsterite      -6.85   67.2    0.47    -10.64  79      -30     0       0       # Table 23
Fayalite        -4.8    94.4    0       -12.8   94.4    -30     0       0
Almandine       -5.2    94.4    1       -10.7   103.8   -13.71  37.8    -0.35
Grossular       -5.1    85      1       -10.7   103.8   -30     0       0
Andradite       -5.2    94.4    1       -10.7   103.8   -30     0       0
Kyanite         -10.17  -53.9   1.268   -17.44  53.9    -30     0       0
Staurolite      -6.9    18.9    1       -12.2   56.6    -14.9   47.2    -0.3
Epidote         -10.6   71.1    0.338   -11.99  70.7    -17.33  79.1    -0.556
Zoisite         -7.5    66.1    0.5     -11.2   66.1    -30     0       0
#
Cordierite      -3.8    113.3   1       -11.2   28.3    -30     0       0       # Table 25
Tourmaline      -6.5    75.5    1       -11.2   85      -30     0       0
#
augite          -6.82   78      0.7     -11.97  78      -30     0       0       # Table 26
bronzite        -8.3    47.2    0.65    -11.7   66.1    -30     0       0
diopside        -6.36   96.1    0.71    -11.11  40.6    -30     0       0
enstatite       -9.02   80      0.6     -12.72  80      -30     0       0
jadeite         -6      132.2   0.7     -9.5    94.4    -30     0       0
spodumene       -4.6    94.4    0.7     -9.3    66.1    -30     0       0
wollastonite    -5.37   54.7    0.4     -8.88   54.7    -30     0       0
#
anthophyllite   -11.94  51      0.44    -14.24  51      -30     0       0       # Table 27
glaucophane     -5.6    85      0.7     -10.1   94.4    -30     0       0
hornblende      -7      75.5    0.6     -10.3   94.4    -30     0       0
riebeckite      -7.7    56.6    0.7     -12.2   47.2    -30     0       0
tremolite       -8.4    18.9    0.7     -10.6   94.4    -30     0       0
#
biotite         -9.84   22      0.525   -12.55  22      -30     0       0       # Table 28
glauconite      -4.8    85      0.7     -9.1    85      -30     0       0
muscovite       -11.85  22      0.37    -13.55  22      -14.55  22      -0.22
muscovite       -30     0       0       -13     22      -30     0       0
paragonite      -30     0       0       -13     22      -30     0       0
phlogopite      -30     0       0       -12.4   29      -30     0       0
pyrophyllite    -30     0       0       -12.4   29      -30     0       0
#
kaolinite       -11.31  65.9    0.777   -13.18  22.2    -17.05  17.9    -0.472  # Table 29
montmorillonite -12.71  48      0.22    -14.41  48      -14.41  48      -0.13   # Montmorillonite, K0.318(Si3.975Al0.025)(Al1.509Fe0.205Mg0.283)(OH)2. 
smectite        -10.98  23.6    0.34    -12.78  35      -16.52  58.9    -0.4    # Smectite, K0.04Ca0.5(Al2.8Fe0.53Mg0.7)(Si7.65Al0.35)O20(OH)4. 
#
lizardite       -5.7    75.5    0.8     -12.4   56.6    -30     0       0       # Table 30
chrysotile      -30     0       0       -12     73.5    -13.58  73.5    -0.23
chlorite(14A)   -11.11  88      0.5     -12.52  88      -30     0       0
talc            -30     0       0       -12     42      -30     0       0
prehnite        -10.66  80.5    0.256   -13.16  93.4    -14.86  93.4    -0.2
#
goethite        -30     0       0       -7.94   86.5    -30     0       0       # Table 31
hematite        -9.39   66.2    1       -14.6   66.2    -30     0       0
magnetite       -8.59   18.6    0.279   -10.78  18.6    -30     0       0
ilmenite        -8.35   37.9    0.421   -11.16  37.9    -30     0       0
uraninite       -30     0       0       -7.98   32      -30     0       0
#
brucite         -4.73   59      0.5     -8.24   42      -30     0       0       # Table 32
gibbsite        -7.65   47.5    0.992   -11.5   61.2    -16.65  80.1    -0.784
diaspore        -30     0       0       -13.33  47.5    -23.6   47.5    -1.503
#
anglesite       -5.58   31.3    0.298   -6.5    31.3    -30     0       0       # Table 34
anhydrite       -30     0       0       -3.19   14.3    -30     0       0
gypsum          -30     0       0       -2.79   0       -30     0       0
barite          -6.9    30.8    0.22    -7.9    30.8    -30     0       0
celestite       -5.66   23.8    0.109   -30     0       -30     0       0
#
hydroxyapatite  -4.29   250     0.171   -6      250     -30     0       0       # Table 36
fluorapatite    -3.73   250     0.613   -8      250     -30     0       0
#
halite          -30     0       0       -0.21   7.4     -30     0       0       # Table 37
fluorite        -7.14   73      1       -13.79  73      -30     0       0
#
#               Acid                    Neutral         P_CO2
#               log K   E       n(H+)   log K   E       log K   E       n(P_CO2)        Table
#               ================================================================================
calcite         -0.3    14.4    1       -5.81   23.5    -3.48   35.4    1               33      # specify Table number for P_CO2^n(P_CO2)
dawsonite       -30     0       0       -7      62.8    -30     0       0               33
dolomite(d)     -3.19   36.1    0.5     -7.53   52.2    -5.11   34.8    0.5             33
dolomite        -3.76   56.7    0.5     -8.6    95.3    -5.37   45.7    0.5             33
magnesite       -6.38   14.4    1       -9.34   23.5    -5.22   62.8    1               33
#
#               Acid and Fe+3                           Neutral and O2                  Base
#               log K   E       n(H+)   n(Fe+3) log K   E       n(O2)   log K   E       n(OH-)  Table
#               =========================================================================================
pyrite          -7.52   56.9    -0.5    0.5     -4.55   56.9    0.5     -30     0       0       35      # specify Table number for Fe+3 and O2
pyrrhotite(Mc)  -8.04   50.8    -0.597  0.355   -30     0       0       -30     0       0       35
pyrrhotite(Hx)  -6.79   63      -0.09   0.356   -30     0       0       -30     0       0       35
As2S3(a)        -30     0       0       0       -9.83   8.7     0.18    -17.39  8.7     -1.208  35

RATE_PARAMETERS_SVD
#               Table 4: E's                                    Table 3: H+-reaction                            H2O-reaction                                            CO2-reaction    Organic_acids           OH--reaction                                                            Table 5
#               H+      H2O     CO2     Organic acids   OH-     pkH     nH      yAl     CAl     xBC     CBC     pkH2O   yAl     CAl     xBC     CBC     zSi     CSi     pkCO2   nCO2    pkOrg   nOrg    COrg    pkOH-   wOH-    yAl     CAl     xBC     CBC     zSi     CSi     #       Num     Mineral Formula
#               =================================================================================================================================================================================================================================================================================================
Albite          3350    2500    1680    1200            3100    14.6    0.5     0.4     0.4     0.4     0.5     16.8    0.15    4       0.15    200     3       900     16.05   0.6     14.7    0.5     5       15.4    0.3     0.1     12      0.5     5       3       900     #       1.6     Albite  NaAlSi3O8
Quartz          3890    0       2200    2000            3320    18.4    0.3     0.3     5       0       500     17.8    0       5       0       5000    4       900     18      0.5     16.3    0.5     5       14.1    0.3     0.4     200     0       5000    1       900     #       8.3     Quartz  SiO2


RATE_PARAMETERS_HERMANSKA
#               Acid mechanism                          Neutral mechanism       Basic mechanism
#               logk25  Aa              Eaa     n(H+)   logk25  Ab              Eab     logk25  Ac              Eac     n(OH)   #       Formula
#               ================================================================================================================================
# Amphiboles
Anthophyllite   -12.4   5.70E-04        52      0.4     -13.7   5.00E-06        48      0       0               0       0
Ferroactinolite -11.3   3.00E-03        50      0.2     -13.1   2.00E-05        48      0       0               0       0
Riebeckite      -11.3   3.00E-03        50      0.2     -13.1   2.00E-05        48      0       0               0       0
Tremolite       -11.3   3.00E-03        50      0.2     -13.1   2.00E-05        48      0       0               0       0
Glaucophane     -6.1    2.20E+02        50      0.7     0       0               0       -12.8   1.00E-04        48      -0.1    #       Na0.14K0.09Ca2Fe1.78Mg2Al2Si7O22(OH)2
Hornblende      -10.7   5.00E-03        50      0.2     0       0               0       -13.4   2.10E-05        48      -0.1    #       Ca2Mg4Al0.75Fe0.25(Si7AlO22)(OH)2
# Feldspars
Albite          -10.32  0.7             58      0.3     -11.19  0.21            60      -13.58  1.50E-05        50      -0.3
Andesine        -7.99   147             58      0.7     -11.23  0.19            60      -13.58  1.50E-05        50      -0.3
Anorthite       -5.17   9.80E+04        58      1.2     -11.34  0.15            60      -13.58  1.50E-05        50      -0.3
Bytownite       -5.88   1.90E+04        58      1.1     -11.28  0.17            60      -13.58  1.50E-05        50      -0.3
K-feldspar      -10.36  5.00E-02        51.7    0.5     -12.48  1.10E-02        60      -20.78  1.20E-10        62      -0.8    #       or Microcline
Labradorite     -6.39   5.90E+03        58      1       -11.28  0.17            60      -13.58  1.50E-05        50      -0.3
Oligoclase      -9.33   6.8             58      0.4     -11.21  0.2             60      -13.58  1.50E-05        50      -0.3
# Glass
Rhyolite        -9.1    1.60E-03        36      0.5     0       0               0       -16.27  7.00E-08        52      -0.6
# Mica                                                                                                                          #       Also valid for
Annite          -9.42   5.90E-07        18.2    0.5     -12.2   5.00E-09        22      -13.9   4.00E-10        25.5    -0.2    #       Biotite, Phlogopite
Muscovite       -11.1   1.26E-04        41.3    0.4     -12.1   6.31E-06        39      -14.5   3.16E-05        57      -0.2
# Olivines
Fayalite        -6.26   1.20E+06        70.4    0.4     0       0               0       -7.39   1.91E+03        60.9    0.2
Forsterite      -7.16   1.48E+05        70.4    0.4     0       0               0       -8.33   2.20E+02        60.9    0.2
Larnite         -3.61   5.25E+08        70.4    0.4     0       0               0       -4.75   8.25E+05        60.9    0.2
# Pyroxenes
Augite          -8.2    1.52E+06        81.8    0.7     -12.8   350             83      0       0               0       0
Bronzite        -9.8    9.50E-04        38.5    0.6     -11.7   7.60E-01        66.1    0       0               0       0
Diopside        -9.8    8.55E-05        32.7    0.3     -11.01  4.30E-05        43.9    0       0               0       0
Enstatite       -8.3    0.574           46.1    0.5     -11.9   6.30E+03        89.5    0       0               0       0
# SiO2  polymorphs
Quartz          -11.4   4.03E-04        45.6    0.3     0       0               0       -15     0.105           80      -0.4    #       Cristobalite
SiO2(a)         -10.6   4.56E-04        41.6    0.3     0       0               0       -14.2   3.53E-02        73      -0.4

# 2023, Table 1                                                                                                                         Also valid for
Almandine       -5.21   2.00E+05        60      1       -11.2   2.31E-04        43.2    -14.6   6.00E-08        42.3    -0.4    #       Grossular
Analcime        -3.3    5.00E+07        63      1       -11.3   1.00E-01        58.5    -14.3   7.50E-05        58      -0.4    #       Nepheline
Andalusite      -10.57  3.90E-01        60      0.15    -12.61  8.00E-03        43.2    -22.82  8.80E-15        42.3    -1.2
Andradite       -5.1    2.60E+05        60      1       -11.1   3.20E-04        43.2    0       0               0       0
Antigorite      -10.3   2.80E-06        27      0.25    -12.4   2.00E-08        27      0       0               0       0       #       Chrysotile, Lizardite
Chabazite       -6.56   2.21E-01        33.7    0.82    -11.55  1.56E-04        44.2    -12.05  4.94E-05        44.2    -0.2    #       Laumontite, Leonhardite
Clinochlore     -9.08   1.50E-04        30      0.74    -13     4.70E-11        15      -14.3   2.00E-12        15      -0.2    #       Chamosite, Daphnite
Clinoptilolite  -7.51   2.48E-02        33.7    0.82    -12.6   1.39E-05        44.2    -13.2   3.50E-06        44.2    -0.2    #       Heulandite, Mordenite, Stilbite
Epidote         -10.47  1.09            60      0.3     -11.9   5.13E-05        43.2    -16.3   1.40E-09        42.3    -0.4    #       Zoisite
Glauconite      -11.68  9.55E-07        32.3    0.37    -13.53  1.10E-07        37.5    0       0               0       0
Illite          -11.9   7.30E-04        50      0.55    -14.68  3.84E-03        70      -20.19  6.00E-08        74      -0.6
Jadeite         -6.68   25              46.1    0.5     -10.26  2.70E+05        89.5    0       0               0       0
Kaolinite       -12.3   2.85            73      0.45    -14.1   4.15E-03        67      -21.3   2.40E-11        61      -0.76
Kyanite         -11.1   1.15E-01        60      0.15    -13.5   1.00E-03        43.2    -21.6   1.50E-13        50      -1
Mesolite        -5.61   1.97E+00        33.7    0.82    -10.7   1.11E-03        44.2    -11     5.54E-04        44.2    -0.2    #       Natrolite, Scolecite, Thomsonite
Montmorillonite -11.7   1.66E-03        50.8    0.55    -14.3   9.00E-10        30      -17.2   1.50E-09        48      -0.3    #       Saponite, Smectite
Paragonite      -11.9   7.30E-04        50      0.55    -14.68  3.84E-03        70      -20.19  6.00E-08        74      -0.6
Prehnite        -10.4   1.30E+03        77      0.35    -14     1               80      -12.8   15              80      -0.075
Pyrophyllite    -8.6    1.60E+04        73      0.7     -12.6   1.50E-01        67      -18.4   2.00E-08        61      -0.7
Sepiolite       -11     5.89E-03        50.2    0.25    -13.2   8.00E-07        40.7    0       0               0       0       #       Palygorskite
Spodumene       -5.38   4.90E+02        46.1    0.5     -8.95   5.40E+06        89.5    0       0               0       0
Talc            -11.1   4.42E-03        50.2    0.36    -12.9   1.56E-06        40.7    0       0               0       0
Wollastonite    -6.97   700             56      0.4     0       0               0       -7.81   200             52      0.15

# # Example input files with RATES for KINETICS calculations
# #
# # compare Albite kinetics using rates from the compilations
 # # for the PARMS, see https://www.hydrochemistry.eu/exmpls/kin_silicates.html
# # =========================================================
#
# RATES
# Albite_PK # Palandri and Kharaka, 2004
# 5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
# 20 rate = RATE_PK("Albite")
# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
# 40 SAVE area * rate * affinity * TIME
# -end

# KINETICS 1
# Albite_PK
# -formula NaAlSi3O8; -parms 0 1 1 0.67
# -m0 1; -time 1 # default
# END

# SOLUTION 1
# PHASES
  # Fix_pH; H+ = H+
  # LiBr; LiBr = Li+ + Br-; -log_k -20 # (very) unsoluble phase with base cation and acid anion, permits to use HBr or LiOH as reactant
# SELECTED_OUTPUT 1
        # -file kinetic_rates_pH.inc
        # -reset false
# USER_PUNCH 1    # write out the pH's to equilibrate...
        # 10 FOR i = 0 to 14 STEP 0.5
        # 20      punch EOL$ + 'USE solution 1'
        # 30      punch EOL$ + 'EQUILIBRIUM_PHASES 1'
        # 40      punch EOL$ + ' LiBr'
        # 50      punch EOL$ + ' Fix_pH ' + TRIM(STR$(-i)) + ' LiOH 10' # ...or HBr as reactant
        # 60      punch EOL$ + 'USE kinetics 1'
        # 70      punch EOL$ + 'END'
        # 80 NEXT i
# END

# PRINT; -reset false
# SELECTED_OUTPUT 1; -active false
# USER_GRAPH 1; -headings pH Palandri
# -axis_titles  pH "log10(initial rate / (mol / m2 / s))"
# -axis_scale x_axis 0 14
# 10 graph_x -la("H+")
# 20 graph_sy log10(tot("Al"))
# INCLUDE$ kinetic_rates_pH.inc
# END

# RATES
# Albite_Svd # Sverdrup, 2019
# 5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
# 20 rate = RATE_SVD("Albite")
# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
# 40 SAVE area * rate * affinity * TIME
# -end

# KINETICS 1
# Albite_Svd
# -formula NaAlSi3O8; -parms 0 1 20 0.67 # roughness = 20
# USER_GRAPH 1; -headings pH Sverdup*20
# INCLUDE$ kinetic_rates_pH.inc
# END

# KINETICS 1
# Albite # from Sverdrup and Warfvinge, 1995
# -formula NaAlSi3O8; -parms 1 20 # roughness = 20
# USER_GRAPH 1; -headings pH Sverdup`95*20
# INCLUDE$ kinetic_rates_pH.inc
# END

# RATES
# Albite_Hermanska # 2022
# 5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
# 20 rate = RATE_HERMANSKA("Albite")
# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
# 40 SAVE area * rate * affinity * TIME
# -end

# KINETICS 1
# Albite_Hermanska
# -formula NaAlSi3O8; -parms 0 1 1 0.67
# USER_GRAPH 1; -headings pH Hermanska
# INCLUDE$ kinetic_rates_pH.inc
# END

# USE solution 1
# REACTION_TEMPERATURE 1; 25 25 in 21
# USER_GRAPH 1; -headings Albite_data
# 10 data 1.1, 2.05, 2.45, 2.9, 3, 3.5, 4.1, 5.1, 5.35, 5.47, 5.63, 5.63, 5.73, 7.73, 9.95, 9.95, 9.95, 10.6, 11.2, 11.55, 12.3
# 20 data -10.25, -10.55, -10.82, -11.25, -11.1, -11.4, -11.47, -11.82, -11.75, -11.65, -11.83, -11.92, -11.92, -11.83, -10.97, -11.05, -11.13, -10.95, -10.55, -10.6, -10.38 # Chou, L., Wollast, R., 1985. Steady-state kinetics and dissolution mechanisms of albite. Am. J. Sci. 285, 963–993.
# 30 restore 10 : dim ph(21) : for i = 1 to step_no : read ph(i) : next i
# 40 restore 20 : dim lk(21) : for i = 1 to step_no : read lk(i) : next i
# 50 i = step_no : plot_xy ph(i), lk(i), line_width = 0, color = Black, y_axis = 2, symbol_size = 10, symbol = Circle
# END

# # compare rates for calcite dissolution
# #   of Palandri and Kharaka, 2004 and Plummer, Wigley and Parkhurst, 1978
# #   at different initial CO2 concentrations.
# # =====================================

# USER_GRAPH 1; -active false

# RATES
# Calcite_PK # Palandri and Kharaka, 2004
# 5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("calcite") : if affinity < parm(1) then SAVE 0 : END
# 20 rate = RATE_PK("calcite")
# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
# 40 SAVE area * rate * affinity * TIME
# -end

# SOLUTION 1
# pH 7 charge; C(4) 1 CO2(g) -2.5
# KINETICS 1
# calcite_PK
# -formula CaCO3; -parms 0 1e-2 1 0.67
# -time 0.1 10*1 hour
# INCREMENTAL_REACTIONS true
# USER_GRAPH 2; -headings h Palandri_SI(CO2_g).=.-2.5
# -axis_titles "time / hours" "Calcite dissolved / (mmol/kgw)"
# 10 graph_x total_time / 3600 : graph_sy tot("Ca") * 1e3
# END

# USE solution 1
# KINETICS 1
# Calcite
# -parms  1e2  0.67  # cm^2/mol calcite, exp factor
# -time  0.1 10*1 hour
# USER_GRAPH 2; -headings h Plummer.Wigley.Parkhurst
# END

# SOLUTION 1
# pH 7 charge; C(4) 1 CO2(g) -1.5
# KINETICS 1
# calcite_PK
# -formula CaCO3
# -parms  0  1e-2  1  0.67
# -time 0.1 10*1 hour
# USER_GRAPH 2; -headings h Palandri_SI(CO2_g).=.-1.5
# END

# USE solution 1
# KINETICS 1
# Calcite
# -parms  1e2  0.67
# -time  0.1 10*1 hour
# USER_GRAPH 2; -headings h Plummer.Wigley.Parkhurst
# END

# # compare rates for quartz dissolution
# #   and the effect of NaCl
# # =====================================

# USER_GRAPH 2; -active false

# RATES
# Quartz_PK # Palandri and Kharaka, 2004
# 5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
# 20 rate = RATE_PK("Quartz")
# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
# 40 SAVE area * rate * affinity * TIME
# -end

# SOLUTION 1
# pH 7 charge
# KINETICS 1
# Quartz_PK
# -formula SiO2
# -parms  0  6  1  0.67
# -time 0.1 10*1 year
# INCREMENTAL_REACTIONS true
# USER_GRAPH 3; -headings h Palandri
# -axis_titles "time / years" "Quartz dissolved / (mmol/kgw)"
# 10 graph_x total_time / 3.15e7 : graph_sy tot("Si") * 1e3
# END

# RATES
# Quartz_Hermanska #
# 5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
# 20 rate = RATE_HERMANSKA("Quartz")
# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
# 40 SAVE area * rate * affinity * TIME
# -end

# USE solution 1
# KINETICS 1
# Quartz_Hermanska
# -formula SiO2
# -parms  0  6  1  0.67
# -time 0.1 10*1 year
# USER_GRAPH 3
# -headings H Hermanska
# END

# RATES
# Quartz_Svd # Sverdrup, 2019
# 5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
# 20 rate = RATE_SVD("Quartz")
# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
# 40 SAVE area * rate * affinity * TIME
# -end

# USE solution 1
# KINETICS 1
# Quartz_Svd
# -formula SiO2
# -parms  0  6  1  0.67
# -time 0.1 10*1 year
# USER_GRAPH 3
# -headings H Sverdup
# END

# RATES
# Quartz_Rimstidt
# #1 rem Specific rate k = 10^-13.34 mol/m2/s (25 C), Ea = 74 kJ/mol, Rimstidt, 2015, GCA 167, 195
# 5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
# 20 rate = 10^-(13.3 + 4700 * (1 / 298 - 1 / TK)) * (1 + 1500*tot("Na")) # salt correction, Dove and Rimstidt, 1994, MSA Rev. 29, 259
# 20 rate = 10^-(13.3 + 4700 * (1 / 298 - 1 / TK)) + 11.2e3 * act("Na+")^0.33 * act("OH-")^0.44 * exp(-71.6/(8.314e-3 * TK)) # salt correction,  Rimstidt, 2015, GCA 167, 195
# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
# 40 SAVE area * rate * affinity * TIME
# -end

# USE solution 1
# KINETICS 1
# Quartz_Rimstidt
# -formula SiO2
# -parms  0  6  1  0.67
# -time 0.1 10*1 year
# USER_GRAPH 3
# -headings H Rimstidt
# END

# SOLUTION 1
# pH 7 charge; Na 1; Cl 1
# KINETICS 1
# Quartz_Rimstidt
# -formula SiO2
# -parms  0  6  1  0.67
# -time 0.1 10*1 year
# USER_GRAPH 3
# -headings H Rimstidt_1.mM.NaCl
# END

# # Example input file for calculating kinetic dissolution of Montmorillonite,
# # a solid solution with exchangeable cations reacting fast;
# # their ratios are related to the changing solution composition,
# # and their amounts are connected to the kinetic reacting TOT layer.
# #
# # The affinity is related to a solid solution member, given by the fraction of the
# # exchangeable cation (here Na+ or Ca+2). For the Gapon exchange formula,
# # the exchange species and their log_k`s are from the solid solution members in ThermoddemV1
# # For the Gaines Thomas formula, the Mg+2 and Ca+2 species are redefined.
# # It also shows how the default X exchanger can be invkoed.
# # # ==============================================================

# USER_GRAPH 3; -active false

# RATES
# Montmorillonite
# 5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
# # Gapon and Gaines-Tomas exchange formulas
# 7  f_Na = (mol("Na0.34X_montm_mg") / tot("X_montm_mg"))
# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Montmorillonite(MgNa)") / f_Na
# 20 rate = RATE_HERMANSKA("Montmorillonite") / f_Na

# # #  Gapon, with Ca as exchange species...
# # 7  f_Ca = (mol("Ca0.17X_montm_mg") / tot("X_montm_mg"))
# # #  use SR("Montmorillonite(Mgca)")
# # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Montmorillonite(MgCa)") / f_Ca
# # 20 rate = RATE_HERMANSKA("Montmorillonite") / f_Ca

# # #  Gaines-Thomas exchange formula, with Ca as exchange species, uncomment the Gaines-Thomas EXCHANGE_SPECIES
# # 7  f_Ca = (mol("Ca0.34X_montm_mg2") / 2 / tot("X_montm_mg")) : ex = 0.5
# # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Montmorillonite(MgCa)") / f_Ca^ex
# # 20 rate = RATE_HERMANSKA("Montmorillonite") / f_Ca^ex

# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
# 40 SAVE area * rate * affinity * TIME
# -end

# EXCHANGE_MASTER_SPECIES
# X_montm_mg   X_montm_mg-0.34
# EXCHANGE_SPECIES
# # The Gapon formulation is easiest, with constants from Montmorillonite(Mg..) in PHASES
              # X_montm_mg-0.34 =  X_montm_mg-0.34
# 0.34 Na+  +   X_montm_mg-0.34 = Na0.34X_montm_mg; log_k -3.411 # 0 #
# 0.34 K+   +   X_montm_mg-0.34 =  K0.34X_montm_mg; log_k -2.83 # 0.581 #
# 0.17 Mg+2 +   X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -3.708 # -0.297 #
# 0.17 Ca+2 +   X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -4.222 # -0.811 #

# # # The divalent cations have rather low log_k, cf. A&P, p.254, log_k Ca0.5X ~ log_k KX
# # # uncomment the following lines to see the effect...
# # 0.17 Mg+2 +   X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -2.86
# # 0.17 Ca+2 +   X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -2.83
# # # also adapt the log_k`s of the solids...
# # PHASES
# # Montmorillonite(MgMg)
# # Mg0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.510Mg+2 + 4H4SiO4
     # # log_k     2.86
# # Montmorillonite(MgCa)
# # Ca0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.170Ca+2 + 0.340Mg+2 + 4H4SiO4
     # # log_k     2.83

# # # The divalent cations can be defined with the Gaines-Thomas convention...
# # EXCHANGE_SPECIES
# # # undefine the previous set...
# # 0.17 Mg+2 +   X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -3.708e10
# # 0.17 Ca+2 +   X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -4.222e10
# # # write the Gaines-Thomas formulas...
# # 0.34 Mg+2 + 2  X_montm_mg-0.34 = Mg0.34X_montm_mg2 ; log_k -7.416 # -0.297 # 
# # 0.34 Ca+2 + 2  X_montm_mg-0.34 = Ca0.34X_montm_mg2 ; log_k -8.444 # -0.811 # 

# # # The default exchanger X can be used, uncomment the following lines
# # # redefine f_Na in the rate...
# # RATES
# # Montmorillonite
# # 5  REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
# # 7  f_Na = (mol("NaX") / tot("X")) # when running with the default X exchange
# # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Montmorillonite(MgNa)") / f_Na
# # 20 rate = RATE_HERMANSKA("Montmorillonite") / f_Na
# # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
# # 40 SAVE area * rate * affinity * TIME
# # -end 
# # # adapt log_k`s of the solids with default exchanger X:
# # PHASES
# # Montmorillonite(MgK)
# # K0.34Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.340K+ + 0.340Mg+2 + 4H4SiO4
     # # log_k   2.6 # 3.41 - 0.7 * 0.34 = 3.17 expected, but is fraction-dependent, A&P, problems p. 305
# # Montmorillonite(MgMg)
# # Mg0.34(Mg0.34Al1.66Si4O10(OH)2)2 + 12 H+ + 8 H2O = 3.32 Al+3 + 1.02 Mg+2 + 8 H4SiO4
     # # log_k   6.27 # 3.41 * 2 - 0.6 * 0.34 = 6.62
# # Montmorillonite(MgCa)
# # Ca0.34(Mg0.34Al1.66Si4O10(OH)2)2 + 12 H+ + 8 H2O = 3.32 Al+3 + 0.68 Mg+2 + 8 H4SiO4 + 0.34 Ca+2
     # # log_k   6.2 #  3.41 * 2 - 0.8 * 0.34 = 6.55
# # # in EXCHANGE 1, comment X_montm_mg, uncomment X...
# END

# SOLUTION 1
# pH 7 charge
# Na 1e-5
# K  1e-5
# Mg 1e-5
# Ca 1e-5
# END

# # Give the solution composition for calculating the ininitial exchanger
# SOLUTION 99
# pH 7 charge
# EQUILIBRIUM_PHASES 1
# # solid solution of the end-members, SI = log10(fraction = 0.25)
# Montmorillonite(MgNa)  -0.602  1e-2
# Montmorillonite(MgCa)  -0.602  1e-2
# Montmorillonite(MgK)   -0.602  1e-2
# Montmorillonite(MgMg)  -0.602  1e-2
# Kaolinite 0 0
# SAVE solution 99
# END

# # # with Gapon only, initial exchanger can be defined explicitly
# EXCHANGE 1
# Na0.34X_montm_mg  1e-2
# Ca0.17X_montm_mg  1e-2
# K0.34X_montm_mg   1e-2
# Mg0.17X_montm_mg  1e-2
# END

# USE solution 1
# EQUILIBRIUM_PHASES 1
# Kaolinite 0 0
# # USE EXCHANGE 1 # with Gapon only, uncomment in KINETICS: # X_montm_mg -1
# EXCHANGE 1
# X_montm_mg Montmorillonite kin 1; -equil 99 # comment in KINETICS: # X_montm_mg -1
# # X Montmorillonite kin 0.34; -equil 99 # default exchanger X, comment in KINETICS: # X_montm_mg -1
# KINETICS 1
# Montmorillonite
# -formula Mg0.34Al1.66Si4O10(OH)2 1 # X_montm_mg -1
# -m  4e-2
# -parms 0  2.5e5 1 0.67
# -step 30 100 1e3 1e4 2e4 2e4 3e4 3e4 3e4 3e4 1e5 1e5 1e5 3e5 6e5 1e6 3e6
# -cvode true
# INCREMENTAL_REACTIONS true
# USER_GRAPH 4
    # -headings               time Na K Mg Ca mm_diss
    # -axis_titles            "Time / days" "Molality" "Montmorillonite dissolved / (mmol/kgw)"
    # -axis_scale x_axis      auto auto auto auto log
    # -axis_scale y_axis      auto auto auto auto log
# 1  t = TOTAL_TIME / (3600 * 24) : put(t, 1)
# 10 GRAPH_X t
# 12 mg = tot("Mg") : if mg < 1e-24 then mg = 1e-24
# 14 ca = tot("Ca") : if ca < 1e-24 then ca = 1e-24
# 20 GRAPH_Y TOT("Na"), TOT("K"), mg, ca
# 30 GRAPH_SY (4e-2 - kin("Montmorillonite")) * 1e3
# END
# USE solution 99; REACTION
# USER_GRAPH 4; -connect_simulations false; -headings Solution_99
# 1 t = get(1)
# 10 plot_xy t, tot("Na"), symbol = Circle , symbol_size = 15, color = Red
# 20 plot_xy t, tot("K"),  symbol = Circle , symbol_size = 15, color = Green
# 30 plot_xy t, tot("Mg"), symbol = Circle , symbol_size = 15, color = Blue
# 40 plot_xy t, tot("Ca"), symbol = Circle , symbol_size = 15, color = Orange

# =============================================================================================
#(a) means amorphous. (d) means disordered, or less crystalline.
#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt),
#precipitated, indicates an initial precipitate that is less crystalline.
#Zn(OH)2(e) indicates a specific crystal form, epsilon.
# =============================================================================================
# For the reaction aA + bB = cC + dD,
#   with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B),
# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
#   Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
#   These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
#    hard-coded in calc_PR():
#    kij    CH4    CO2    H2S    N2
#    H2O    0.49   0.19   0.19   0.49
#    but are overwritten by the data block GAS_BINARY_PARAMETERS of this file.
# =============================================================================================
# The molar volumes of solids are entered with
#			 -Vm vm cm3/mol
#    vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted.
# Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from
#   Deer, Howie and Zussman, The rock-forming minerals, Longman.
#			   --------------------
# Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich-
#   type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with
#			-Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4
# The volume (cm3/mol) is
#    Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb)  + a3 / (T - 228) +
#			    a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn)
#		   + z^2 / 2 * Av * f(I^0.5)
#		   + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4
#   Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899).
#   41.84 transforms cal/bar/mol into cm3/mol.
#   pb is pressure in bar.
#   W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation,
#	W is fitted on measured solution densities.
#   z is charge of the solute species.
#   Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).
#   a0 is the ion-size parameter in the extended Debye-Hückel equation:
#	f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
#	a0 = -gamma	  x for cations, = 0 for anions.
# For details, consult ref. 1.
# =============================================================================================
# The viscosity is calculated with a (modified) Jones-Dole equation:
#    viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
# Parameters are for calculating the B and D terms:
#    -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570    0
#    #	   b0	  b1	  b2	 d1	  d2	 d3	tan
#    z_i is absolute charge number, m_i is molality of i
#    B_i = b0 + b1 exp(-b2 * tc)
#    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
#    D_i = d1 * exp(-d2 tc)
#    n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 · m_i)^d3) / (2 + fI), fI is an ionic strength term.
# For details, consult ref. 4.
#
# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67.
# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725.
# ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113.
# ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp
#
# =============================================================================================
# It remains the responsibility of the user to check the calculated results, for example with
#   measured solubilities as a function of (P, T).