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iphreeqc/database/redox/redox.dat
Scott Charlton f2026ac2d3 Add 'database/' from commit '488636aea287b5f185979012d820ac17f1dd3492' 
git-subtree-dir: database
git-subtree-mainline: 8daede105d635d73696050a98cc157fdd470a5ae
git-subtree-split: 488636aea287b5f185979012d820ac17f1dd3492
2018-07-31 16:55:05 -06:00

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SOLUTION_MASTER_SPECIES
H H+ -1 H 1.008
H(0) H2 0 H
H(1) H+ -1 0
Hzero Hzero2 0 Hzero 1
E e- 0 0 1
O H2O 0 O 16
O(0) O2 0 O
O(-2) H2O 0 0
Ozero Ozero2 0 Ozero 16
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
Ferrous Ferrous+2 0 Ferrous 55.847
Ferric Ferric+3 -2 Ferric 55.847
Manganous Manganous+2 0 Manganous 54.938
Manganic Manganic+3 0 Manganic 54.938
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 12.0111
Methane MethaneH4 0 MethaneH4 16.0143
Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05
Sulfate SulfateO4-2 0 SulfateO4 32.064
Sulfide HSulfide- 1 Sulfide 32.064
Nitrate NitrateO3- 0 Nitrate 14.0067
Nitrite NitriteO2- 0 Nitrite 14.0067
Nzero Nzero2 0 Nzero 14.0067
Amm AmmH4+ 0 Amm 14.0067
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
Cupric Cupric+2 0 Cupric 63.546
Cuprous Cuprous+ 0 Cuprous 63.546
SOLUTION_SPECIES
H+ = H+
log_k 0
-gamma 9 0
-dw 9.31e-009
e- = e-
log_k 0
H2O = H2O
log_k 0
Ca+2 = Ca+2
log_k 0
-gamma 5 0.165
-dw 7.93e-010
-millero -19.69 0.1058 -0.001256 1.617 -0.075 0.0008262
Mg+2 = Mg+2
log_k 0
-gamma 5.5 0.2
-dw 7.05e-010
-millero -22.32 0.0868 -0.0016 2.017 -0.125 0.001457
Na+ = Na+
log_k 0
-gamma 4 0.075
-dw 1.33e-009
-millero -3.46 0.1092 -0.000768 2.698 -0.106 0.001651
K+ = K+
log_k 0
-gamma 3.5 0.015
-dw 1.96e-009
-millero 7.26 0.0892 -0.000736 2.722 -0.101 0.00151
Ferrous+2 = Ferrous+2
log_k 0
-gamma 6 0
-dw 7.19e-010
Manganous+2 = Manganous+2
log_k 0
-gamma 6 0
-dw 6.88e-010
Al+3 = Al+3
log_k 0
-gamma 9 0
-dw 5.59e-010
Ba+2 = Ba+2
log_k 0
-gamma 5 0
-dw 8.48e-010
Sr+2 = Sr+2
log_k 0
-gamma 5.26 0.121
-dw 7.94e-010
-millero -18.44 0.0082 -0.0006 1.727 -0.067 0.00084
H4SiO4 = H4SiO4
log_k 0
-dw 1.1e-009
-millero 56 0 0 0 0 0
Cl- = Cl-
log_k 0
-gamma 3.5 0.015
-dw 2.03e-009
-millero 16.37 0.0896 -0.001264 -1.494 0.034 -0.000621
CO3-2 = CO3-2
log_k 0
-gamma 5.4 0
-dw 9.55e-010
-millero -8.74 0.3 -0.004064 5.65 0 0
SulfateO4-2 = SulfateO4-2
log_k 0
-gamma 5 -0.04
-dw 1.07e-009
-millero 9.26 0.284 -0.003808 0.4348 -0.0099143 -8.4762e-005
NitrateO3- = NitrateO3-
log_k 0
-dw 1.9e-009
-millero 25.51 0.1888 -0.001984 -0.654 0 0
H3BO3 = H3BO3
log_k 0
-dw 1.1e-009
-millero 36.56 0.13 -0.00081 0 0 0
PO4-3 = PO4-3
log_k 0
-gamma 4 0
-dw 6.12e-010
F- = F-
log_k 0
-gamma 3.5 0
-dw 1.46e-009
-millero -3.05 0.3276 -0.00352 1.271 -0.074 8.857e-005
Li+ = Li+
log_k 0
-gamma 6 0
-dw 1.03e-009
Br- = Br-
log_k 0
-gamma 3 0
-dw 2.01e-009
-millero 22.98 0.0934 -0.000968 -1.675 0.05 -0.001105
Zn+2 = Zn+2
log_k 0
-gamma 5 0
-dw 7.15e-010
Cd+2 = Cd+2
log_k 0
-dw 7.17e-010
Pb+2 = Pb+2
log_k 0
-dw 9.45e-010
Cupric+2 = Cupric+2
log_k 0
-gamma 6 0
-dw 7.33e-010
H2O = OH- + H+
log_k -14
delta_h 13.362 kcal
-analytical_expression -283.971 -0.05069842 13323 102.24447 -1119669 0
-gamma 3.5 0
-dw 5.27e-009
2H2O = O2 + 4H+ + 4e-
log_k -86.08
delta_h 134.79 kcal
-dw 2.35e-009
Ozero2 = Ozero2
log_k 0
-dw 2.35e-009
2H+ + 2e- = H2
log_k -3.15
delta_h -1.759 kcal
-dw 5.1e-009
Hzero2 = Hzero2
log_k 0
-dw 5.1e-009
H+ + CO3-2 = HCO3-
log_k 10.329
delta_h -3.561 kcal
-analytical_expression 107.8871 0.03252849 -5151.79 -38.92561 563713.9 0
-gamma 5.4 0
-dw 1.18e-009
-millero 21.07 0.185 -0.002248 2.29 -0.006644 -3.667e-006
2H+ + CO3-2 = CO2 + H2O
log_k 16.681
delta_h -5.738 kcal
-analytical_expression 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 0
-dw 1.92e-009
MethaneH4 = MethaneH4
log_k 0
delta_h -61.039 kcal
-dw 1.85e-009
H+ + SulfateO4-2 = HSulfateO4-
log_k 1.988
delta_h 3.85 kcal
-analytical_expression -56.889 0.006473 2307.9 19.8858 0 0
-dw 1.33e-009
HSulfide- = HSulfide-
log_k 0
-gamma 3.5 0
-dw 1.73e-009
HSulfide- = Sulfide-2 + H+
log_k -12.918
delta_h 12.1 kcal
-gamma 5 0
-dw 7.31e-010
H+ + HSulfide- = H2Sulfide
log_k 6.994
delta_h -5.3 kcal
-analytical_expression -11.17 0.02386 3279 0 0 0
-dw 2.1e-009
NitriteO2- = NitriteO2-
log_k 0
-gamma 3 0
-dw 1.91e-009
Nzero2 = Nzero2
log_k 0
-dw 1.96e-009
AmmH4+ = AmmH3 + H+
log_k -9.252
delta_h 12.48 kcal
-analytical_expression 0.6322 -0.001225 -2835.76 0 0 0
-dw 2.28e-009
AmmH4+ = AmmH4+
log_k 0
-gamma 2.5 0
-dw 1.98e-009
-millero 17.47 -0.0034 0.00076 0 0 0
AmmH4+ + SulfateO4-2 = AmmH4SulfateO4-
log_k 1.11
H3BO3 = H2BO3- + H+
log_k -9.24
delta_h 3.224 kcal
F- + H3BO3 = BF(OH)3-
log_k -0.4
delta_h 1.85 kcal
2F- + H+ + H3BO3 = BF2(OH)2- + H2O
log_k 7.63
delta_h 1.618 kcal
3F- + 2H+ + H3BO3 = BF3OH- + 2H2O
log_k 13.67
delta_h -1.614 kcal
4F- + 3H+ + H3BO3 = BF4- + 3H2O
log_k 20.28
delta_h -1.846 kcal
H+ + PO4-3 = HPO4-2
log_k 12.346
delta_h -3.53 kcal
-gamma 4 0
-dw 6.9e-010
2H+ + PO4-3 = H2PO4-
log_k 19.553
delta_h -4.52 kcal
-gamma 4.5 0
-dw 8.46e-010
-millero 33.6 0 0 0 0 0
F- + H+ = HF
log_k 3.18
delta_h 3.18 kcal
-analytical_expression -2.033 0.012645 429.01 0 0 0
2F- + H+ = HF2-
log_k 3.76
delta_h 4.55 kcal
Ca+2 + H2O = CaOH+ + H+
log_k -12.78
Ca+2 + CO3-2 = CaCO3
log_k 3.224
delta_h 3.545 kcal
-analytical_expression -1228.732 -0.29944 35512.75 485.818 0 0
-dw 4.46e-010
Ca+2 + H+ + CO3-2 = CaHCO3+
log_k 11.435
delta_h -0.871 kcal
-analytical_expression 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 0
-gamma 5.4 0
-dw 5.06e-010
Ca+2 + SulfateO4-2 = CaSulfateO4
log_k 2.3
delta_h 1.65 kcal
-dw 4.71e-010
Ca+2 + HSulfateO4- = CaHSulfateO4+
log_k 1.08
Ca+2 + PO4-3 = CaPO4-
log_k 6.459
delta_h 3.1 kcal
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
Ca+2 + F- = CaF+
log_k 0.94
delta_h 4.12 kcal
H2O + Mg+2 = MgOH+ + H+
log_k -11.44
delta_h 15.952 kcal
Mg+2 + CO3-2 = MgCO3
log_k 2.98
delta_h 2.713 kcal
-analytical_expression 0.991 0.00667 0 0 0 0
H+ + Mg+2 + CO3-2 = MgHCO3+
log_k 11.399
delta_h -2.771 kcal
-analytical_expression 48.6721 0.03252849 -2614.335 -18.00263 563713.9 0
Mg+2 + SulfateO4-2 = MgSulfateO4
log_k 2.37
delta_h 4.55 kcal
Mg+2 + PO4-3 = MgPO4-
log_k 6.589
delta_h 3.1 kcal
HPO4-2 + Mg+2 = MgHPO4
log_k 2.87
delta_h 3.3 kcal
H2PO4- + Mg+2 = MgH2PO4+
log_k 1.513
delta_h 3.4 kcal
F- + Mg+2 = MgF+
log_k 1.82
delta_h 3.2 kcal
H2O + Na+ = NaOH + H+
log_k -14.18
Na+ + CO3-2 = NaCO3-
log_k 1.27
delta_h 8.91 kcal
-dw 5.85e-010
HCO3- + Na+ = NaHCO3
log_k -0.25
-dw 6.73e-010
Na+ + SulfateO4-2 = NaSulfateO4-
log_k 0.7
delta_h 1.12 kcal
-dw 6.18e-010
HPO4-2 + Na+ = NaHPO4-
log_k 0.29
F- + Na+ = NaF
log_k -0.24
H2O + K+ = KOH + H+
log_k -14.46
K+ + SulfateO4-2 = KSulfateO4-
log_k 0.85
delta_h 2.25 kcal
-analytical_expression 3.106 0 -673.6 0 0 0
-dw 7.46e-010
HPO4-2 + K+ = KHPO4-
log_k 0.29
Ferrous+2 + H2O = FerrousOH+ + H+
log_k -9.5
delta_h 13.2 kcal
Cl- + Ferrous+2 = FerrousCl+
log_k 0.14
Ferrous+2 + CO3-2 = FerrousCO3
log_k 4.38
Ferrous+2 + HCO3- = FerrousHCO3+
log_k 2
Ferrous+2 + SulfateO4-2 = FerrousSulfateO4
log_k 2.25
delta_h 3.23 kcal
Ferrous+2 + HSulfateO4- = FerrousHSulfateO4+
log_k 1.08
Ferrous+2 + 2HSulfide- = Ferrous(HSulfide)2
log_k 8.95
Ferrous+2 + 3HSulfide- = Ferrous(HSulfide)3-
log_k 10.987
Ferrous+2 + HPO4-2 = FerrousHPO4
log_k 3.6
Ferrous+2 + H2PO4- = FerrousH2PO4+
log_k 2.7
F- + Ferrous+2 = FerrousF+
log_k 1
Ferric+3 = Ferric+3
log_k 0
-gamma 9 0
Ferric+3 + H2O = FerricOH+2 + H+
log_k -2.19
delta_h 10.4 kcal
Ferric+3 + 2H2O = Ferric(OH)2+ + 2H+
log_k -5.67
delta_h 17.1 kcal
Ferric+3 + 3H2O = Ferric(OH)3 + 3H+
log_k -12.56
delta_h 24.8 kcal
Ferric+3 + 4H2O = Ferric(OH)4- + 4H+
log_k -21.6
delta_h 31.9 kcal
2Ferric+3 + 2H2O = Ferric2(OH)2+4 + 2H+
log_k -2.95
delta_h 13.5 kcal
3Ferric+3 + 4H2O = Ferric3(OH)4+5 + 4H+
log_k -6.3
delta_h 14.3 kcal
Cl- + Ferric+3 = FerricCl+2
log_k 1.48
delta_h 5.6 kcal
2Cl- + Ferric+3 = FerricCl2+
log_k 2.13
3Cl- + Ferric+3 = FerricCl3
log_k 1.13
Ferric+3 + SulfateO4-2 = FerricSulfateO4+
log_k 4.04
delta_h 3.91 kcal
Ferric+3 + HSulfateO4- = FerricHSulfateO4+2
log_k 2.48
Ferric+3 + 2SulfateO4-2 = Ferric(SulfateO4)2-
log_k 5.38
delta_h 4.6 kcal
Ferric+3 + HPO4-2 = FerricHPO4+
log_k 5.43
delta_h 5.76 kcal
Ferric+3 + H2PO4- = FerricH2PO4+2
log_k 5.43
F- + Ferric+3 = FerricF+2
log_k 6.2
delta_h 2.7 kcal
2F- + Ferric+3 = FerricF2+
log_k 10.8
delta_h 4.8 kcal
3F- + Ferric+3 = FerricF3
log_k 14
delta_h 5.4 kcal
H2O + Manganous+2 = ManganousOH+ + H+
log_k -10.59
delta_h 14.4 kcal
Cl- + Manganous+2 = ManganousCl+
log_k 0.61
2Cl- + Manganous+2 = ManganousCl2
log_k 0.25
3Cl- + Manganous+2 = ManganousCl3-
log_k -0.31
Manganous+2 + CO3-2 = ManganousCO3
log_k 4.9
HCO3- + Manganous+2 = ManganousHCO3+
log_k 1.95
Manganous+2 + SulfateO4-2 = ManganousSulfateO4
log_k 2.25
delta_h 3.37 kcal
Manganous+2 + 2NitrateO3- = Manganous(NitrateO3)2
log_k 0.6
delta_h -0.396 kcal
F- + Manganous+2 = ManganousF+
log_k 0.84
Manganic+3 = Manganic+3
log_k 0
Al+3 + H2O = AlOH+2 + H+
log_k -5
delta_h 11.49 kcal
-analytical_expression -38.253 0 -656.27 14.327 0 0
Al+3 + 2H2O = Al(OH)2+ + 2H+
log_k -10.1
delta_h 26.9 kcal
-analytical_expression 88.5 0 -9391.6 -27.121 0 0
Al+3 + 3H2O = Al(OH)3 + 3H+
log_k -16.9
delta_h 39.89 kcal
-analytical_expression 226.374 0 -18247.8 -73.597 0 0
Al+3 + 4H2O = Al(OH)4- + 4H+
log_k -22.7
delta_h 42.3 kcal
-analytical_expression 51.578 0 -11168.9 -14.865 0 0
Al+3 + SulfateO4-2 = AlSulfateO4+
log_k 3.5
delta_h 2.29 kcal
Al+3 + 2SulfateO4-2 = Al(SulfateO4)2-
log_k 5
delta_h 3.11 kcal
Al+3 + HSulfateO4- = AlHSulfateO4+2
log_k 0.46
Al+3 + F- = AlF+2
log_k 7
delta_h 1.06 kcal
Al+3 + 2F- = AlF2+
log_k 12.7
delta_h 1.98 kcal
Al+3 + 3F- = AlF3
log_k 16.8
delta_h 2.16 kcal
Al+3 + 4F- = AlF4-
log_k 19.4
delta_h 2.2 kcal
Al+3 + 5F- = AlF5-2
log_k 20.6
delta_h 1.84 kcal
Al+3 + 6F- = AlF6-3
log_k 20.6
delta_h -1.67 kcal
H4SiO4 = H3SiO4- + H+
log_k -9.83
delta_h 6.12 kcal
-analytical_expression -302.3724 -0.050698 15669.69 108.18466 -1119669 0
H4SiO4 = H2SiO4-2 + 2H+
log_k -23
delta_h 17.6 kcal
-analytical_expression -294.0184 -0.07265 11204.49 108.18466 -1119669 0
6F- + 4H+ + H4SiO4 = SiF6-2 + 4H2O
log_k 30.18
delta_h -16.26 kcal
Ba+2 + H2O = BaOH+ + H+
log_k -13.47
Ba+2 + CO3-2 = BaCO3
log_k 2.71
delta_h 3.55 kcal
-analytical_expression 0.113 0.008721 0 0 0 0
Ba+2 + HCO3- = BaHCO3+
log_k 0.982
delta_h 5.56 kcal
-analytical_expression -3.0938 0.013669 0 0 0 0
Ba+2 + SulfateO4-2 = BaSulfateO4
log_k 2.7
H2O + Sr+2 = SrOH+ + H+
log_k -13.29
-gamma 5 0
H+ + Sr+2 + CO3-2 = SrHCO3+
log_k 11.509
delta_h 2.489 kcal
-analytical_expression 104.6391 0.04739549 -5151.79 -38.92561 563713.9 0
-gamma 5.4 0
Sr+2 + CO3-2 = SrCO3
log_k 2.81
delta_h 5.22 kcal
-analytical_expression -1.019 0.012826 0 0 0 0
Sr+2 + SulfateO4-2 = SrSulfateO4
log_k 2.29
delta_h 2.08 kcal
H2O + Li+ = LiOH + H+
log_k -13.64
Li+ + SulfateO4-2 = LiSulfateO4-
log_k 0.64
Cuprous+ = Cuprous+
log_k 0
-gamma 2.5 0
Cupric+2 + H2O = CupricOH+ + H+
log_k -8
-gamma 4 0
Cupric+2 + 2H2O = Cupric(OH)2 + 2H+
log_k -13.68
Cupric+2 + 3H2O = Cupric(OH)3- + 3H+
log_k -26.9
Cupric+2 + 4H2O = Cupric(OH)4-2 + 4H+
log_k -39.6
Cupric+2 + SulfateO4-2 = CupricSulfateO4
log_k 2.31
delta_h 1.22 kcal
H2O + Zn+2 = ZnOH+ + H+
log_k -8.96
delta_h 13.4 kcal
2H2O + Zn+2 = Zn(OH)2 + 2H+
log_k -16.9
3H2O + Zn+2 = Zn(OH)3- + 3H+
log_k -28.4
4H2O + Zn+2 = Zn(OH)4-2 + 4H+
log_k -41.2
Cl- + Zn+2 = ZnCl+
log_k 0.43
delta_h 7.79 kcal
2Cl- + Zn+2 = ZnCl2
log_k 0.45
delta_h 8.5 kcal
3Cl- + Zn+2 = ZnCl3-
log_k 0.5
delta_h 9.56 kcal
4Cl- + Zn+2 = ZnCl4-2
log_k 0.2
delta_h 10.96 kcal
Zn+2 + CO3-2 = ZnCO3
log_k 5.3
Zn+2 + 2CO3-2 = Zn(CO3)2-2
log_k 9.63
HCO3- + Zn+2 = ZnHCO3+
log_k 2.1
SulfateO4-2 + Zn+2 = ZnSulfateO4
log_k 2.37
delta_h 1.36 kcal
2SulfateO4-2 + Zn+2 = Zn(SulfateO4)2-2
log_k 3.28
Cd+2 + H2O = CdOH+ + H+
log_k -10.08
delta_h 13.1 kcal
Cd+2 + 2H2O = Cd(OH)2 + 2H+
log_k -20.35
Cd+2 + 3H2O = Cd(OH)3- + 3H+
log_k -33.3
Cd+2 + 4H2O = Cd(OH)4-2 + 4H+
log_k -47.35
Cd+2 + Cl- = CdCl+
log_k 1.98
delta_h 0.59 kcal
Cd+2 + 2Cl- = CdCl2
log_k 2.6
delta_h 1.24 kcal
Cd+2 + 3Cl- = CdCl3-
log_k 2.4
delta_h 3.9 kcal
Cd+2 + CO3-2 = CdCO3
log_k 2.9
Cd+2 + 2CO3-2 = Cd(CO3)2-2
log_k 6.4
Cd+2 + HCO3- = CdHCO3+
log_k 1.5
Cd+2 + SulfateO4-2 = CdSulfateO4
log_k 2.46
delta_h 1.08 kcal
Cd+2 + 2SulfateO4-2 = Cd(SulfateO4)2-2
log_k 3.5
H2O + Pb+2 = PbOH+ + H+
log_k -7.71
2H2O + Pb+2 = Pb(OH)2 + 2H+
log_k -17.12
3H2O + Pb+2 = Pb(OH)3- + 3H+
log_k -28.06
4H2O + Pb+2 = Pb(OH)4-2 + 4H+
log_k -39.7
H2O + 2Pb+2 = Pb2OH+3 + H+
log_k -6.36
Cl- + Pb+2 = PbCl+
log_k 1.6
delta_h 4.38 kcal
2Cl- + Pb+2 = PbCl2
log_k 1.8
delta_h 1.08 kcal
3Cl- + Pb+2 = PbCl3-
log_k 1.7
delta_h 2.17 kcal
4Cl- + Pb+2 = PbCl4-2
log_k 1.38
delta_h 3.53 kcal
Pb+2 + CO3-2 = PbCO3
log_k 7.24
Pb+2 + 2CO3-2 = Pb(CO3)2-2
log_k 10.64
HCO3- + Pb+2 = PbHCO3+
log_k 2.9
Pb+2 + SulfateO4-2 = PbSulfateO4
log_k 2.75
Pb+2 + 2SulfateO4-2 = Pb(SulfateO4)2-2
log_k 3.47
NitrateO3- + Pb+2 = PbNitrateO3+
log_k 1.17
PHASES
redoxCalcite
CaCO3 = Ca+2 + CO3-2
log_k -8.48
delta_h -2.297 kcal
-analytical_expression -171.9065 -0.077993 2839.319 71.595 0 0
redoxAragonite
CaCO3 = Ca+2 + CO3-2
log_k -8.336
delta_h -2.589 kcal
-analytical_expression -171.9773 -0.077993 2903.293 71.595 0 0
redoxDolomite
CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2
log_k -17.09
delta_h -9.436 kcal
redoxSiderite
FerrousCO3 = Ferrous+2 + CO3-2
log_k -10.89
delta_h -2.48 kcal
redoxRhodochrosite
ManganousCO3 = Manganous+2 + CO3-2
log_k -11.13
delta_h -1.43 kcal
redoxStrontianite
SrCO3 = Sr+2 + CO3-2
log_k -9.271
delta_h -0.4 kcal
-analytical_expression 155.0305 0 -7239.594 -56.58638 0 0
redoxWitherite
BaCO3 = Ba+2 + CO3-2
log_k -8.562
delta_h 0.703 kcal
-analytical_expression 607.642 0.121098 -20011.25 -236.4948 0 0
redoxGypsum
CaSulfateO4:2H2O = Ca+2 + 2H2O + SulfateO4-2
log_k -4.58
delta_h -0.109 kcal
-analytical_expression 68.2401 0 -3221.51 -25.0627 0 0
redoxAnhydrite
CaSulfateO4 = Ca+2 + SulfateO4-2
log_k -4.36
delta_h -1.71 kcal
-analytical_expression 197.52 0 -8669.8 -69.835 0 0
redoxCelestite
SrSulfateO4 = Sr+2 + SulfateO4-2
log_k -6.63
delta_h -1.037 kcal
-analytical_expression -14805.9622 -2.4660924 756968.533 5436.3588 -40553604 0
redoxBarite
BaSulfateO4 = Ba+2 + SulfateO4-2
log_k -9.97
delta_h 6.35 kcal
-analytical_expression 136.035 0 -7680.41 -48.595 0 0
Hydroxyapatite
Ca5(PO4)3OH + 4H+ = 5Ca+2 + H2O + 3HPO4-2
log_k -3.421
delta_h -36.155 kcal
Fluorite
CaF2 = Ca+2 + 2F-
log_k -10.6
delta_h 4.69 kcal
-analytical_expression 66.348 0 -4298.2 -25.271 0 0
SiO2(a)
SiO2 + 2H2O = H4SiO4
log_k -2.71
delta_h 3.34 kcal
-analytical_expression -0.26 0 -731 0 0 0
Chalcedony
SiO2 + 2H2O = H4SiO4
log_k -3.55
delta_h 4.72 kcal
-analytical_expression -0.09 0 -1032 0 0 0
Quartz
SiO2 + 2H2O = H4SiO4
log_k -3.98
delta_h 5.99 kcal
-analytical_expression 0.41 0 -1309 0 0 0
Gibbsite
Al(OH)3 + 3H+ = Al+3 + 3H2O
log_k 8.11
delta_h -22.8 kcal
Al(OH)3(a)
Al(OH)3 + 3H+ = Al+3 + 3H2O
log_k 10.8
delta_h -26.5 kcal
Kaolinite
Al2Si2O5(OH)4 + 6H+ = 2Al+3 + H2O + 2H4SiO4
log_k 7.435
delta_h -35.3 kcal
Albite
NaAlSi3O8 + 8H2O = Al(OH)4- + 3H4SiO4 + Na+
log_k -18.002
delta_h 25.896 kcal
Anorthite
CaAl2Si2O8 + 8H2O = 2Al(OH)4- + Ca+2 + 2H4SiO4
log_k -19.714
delta_h 11.58 kcal
K-feldspar
KAlSi3O8 + 8H2O = Al(OH)4- + 3H4SiO4 + K+
log_k -20.573
delta_h 30.82 kcal
K-mica
KAl3Si3O10(OH)2 + 10H+ = 3Al+3 + 3H4SiO4 + K+
log_k 12.703
delta_h -59.376 kcal
Chlorite(14A)
Mg5Al2Si3O10(OH)8 + 16H+ = 2Al+3 + 6H2O + 3H4SiO4 + 5Mg+2
log_k 68.38
delta_h -151.494 kcal
Ca-Montmorillonite
Ca0.165Al2.33Si3.67O10(OH)2 + 12H2O = 2.33Al(OH)4- + 0.165Ca+2 + 2H+ + 3.67H4SiO4
log_k -45.027
delta_h 58.373 kcal
Talc
Mg3Si4O10(OH)2 + 6H+ + 4H2O = 4H4SiO4 + 3Mg+2
log_k 21.399
delta_h -46.352 kcal
Illite
K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 2.3Al(OH)4- + 1.2H+ + 3.5H4SiO4 + 0.6K+ + 0.25Mg+2
log_k -40.267
delta_h 54.684 kcal
Chrysotile
Mg3Si2O5(OH)4 + 6H+ = H2O + 2H4SiO4 + 3Mg+2
log_k 32.2
delta_h -46.8 kcal
-analytical_expression 13.248 0 10217.1 -6.1894 0 0
Sepiolite
Mg2Si3O7.5OH:3H2O + 4H+ + 0.5H2O = 3H4SiO4 + 2Mg+2
log_k 15.76
delta_h -10.7 kcal
Sepiolite(d)
Mg2Si3O7.5OH:3H2O + 4H+ + 0.5H2O = 3H4SiO4 + 2Mg+2
log_k 18.66
redoxHematite
Ferric2O3 + 6H+ = 2Ferric+3 + 3H2O
log_k -4.008
delta_h -30.845 kcal
redoxGoethite
FerricOOH + 3H+ = Ferric+3 + 2H2O
log_k -1
delta_h -14.48 kcal
redoxFe(OH)3(a)
Ferric(OH)3 + 3H+ = Ferric+3 + 3H2O
log_k 4.891
redoxPyrite
FerrousSulfide2 + 2H+ + 2e- = Ferrous+2 + 2HSulfide-
log_k -18.479
delta_h 11.3 kcal
redoxFeS(ppt)
FerrousSulfide + H+ = Ferrous+2 + HSulfide-
log_k -3.915
redoxMackinawite
FerrousSulfide + H+ = Ferrous+2 + HSulfide-
log_k -4.648
redoxSulfur
Sulfide + 2H+ + 2e- = H2Sulfide
log_k 4.882
delta_h -9.5 kcal
redoxVivianite
Ferrous3(PO4)2:8H2O = 3Ferrous+2 + 8H2O + 2PO4-3
log_k -36
redoxHausmannite
ManganousManganic2O4 + 8H+ = 4H2O + 2Manganic+3 + Manganous+2
log_k 10.01
redoxManganite
ManganicOOH + 3H+ = 2H2O + Manganic+3
log_k -0.17
redoxPyrochroite
Manganous(OH)2 + 2H+ = 2H2O + Manganous+2
log_k 15.2
Halite
NaCl = Cl- + Na+
log_k 1.582
delta_h 0.918 kcal
redoxCO2(g)
CO2 = CO2
log_k -1.468
delta_h -4.776 kcal
-analytical_expression 108.3865 0.01985076 -6919.53 -40.45154 669365 0
redoxO2(g)
Ozero2 = Ozero2
log_k -2.8983
-analytical_expression -7.5001 0.0078981 0 0 200270 0
H2(g)
H2 = H2
log_k -3.15
delta_h -1.759 kcal
redoxH2(g)
Hzero2 = Hzero2
log_k -3.15
delta_h -1.759 kcal
H2O(g)
H2O = H2O
log_k 1.51
delta_h -44.03 kJ
redoxN2(g)
Nzero2 = Nzero2
log_k -3.26
delta_h -1.358 kcal
redoxH2S(g)
H2Sulfide = H2Sulfide
log_k -0.997
delta_h -4.57 kcal
redoxCH4(g)
MethaneH4 = MethaneH4
log_k -2.86
delta_h -3.373 kcal
redoxNH3(g)
AmmH3 = AmmH3
log_k 1.77
delta_h -8.17 kcal
redoxMelanterite
FerrousSulfateO4:7H2O = Ferrous+2 + 7H2O + SulfateO4-2
log_k -2.209
delta_h 4.91 kcal
-analytical_expression 1.447 -0.004153 0 0 -214949 0
redoxAlunite
KAl3(SulfateO4)2(OH)6 + 6H+ = 3Al+3 + 6H2O + K+ + 2SulfateO4-2
log_k -1.4
delta_h -50.25 kcal
redoxJarosite-K
KFerric3(SulfateO4)2(OH)6 + 6H+ = 3Ferric+3 + 6H2O + K+ + 2SulfateO4-2
log_k -9.21
delta_h -31.28 kcal
Zn(OH)2(e)
Zn(OH)2 + 2H+ = 2H2O + Zn+2
log_k 11.5
redoxSmithsonite
ZnCO3 = Zn+2 + CO3-2
log_k -10
delta_h -4.36 kcal
redoxSphalerite
ZnSulfide + H+ = HSulfide- + Zn+2
log_k -11.618
delta_h 8.25 kcal
Willemite
Zn2SiO4 + 4H+ = H4SiO4 + 2Zn+2
log_k 15.33
delta_h -33.37 kcal
Cd(OH)2
Cd(OH)2 + 2H+ = Cd+2 + 2H2O
log_k 13.65
redoxOtavite
CdCO3 = Cd+2 + CO3-2
log_k -12.1
delta_h -0.019 kcal
CdSiO3
CdSiO3 + 2H+ + H2O = Cd+2 + H4SiO4
log_k 9.06
delta_h -16.63 kcal
redoxCdSO4
CdSulfateO4 = Cd+2 + SulfateO4-2
log_k -0.1
delta_h -14.74 kcal
redoxCerrusite
PbCO3 = Pb+2 + CO3-2
log_k -13.13
delta_h 4.86 kcal
redoxAnglesite
PbSulfateO4 = Pb+2 + SulfateO4-2
log_k -7.79
delta_h 2.15 kcal
Pb(OH)2
Pb(OH)2 + 2H+ = 2H2O + Pb+2
log_k 8.15
delta_h -13.99 kcal
EXCHANGE_MASTER_SPECIES
X X-
EXCHANGE_SPECIES
X- = X-
log_k 0
Na+ + X- = NaX
log_k 0
-gamma 4 0.075
K+ + X- = KX
log_k 0.7
delta_h -4.3 kJ
-gamma 3.5 0.015
Li+ + X- = LiX
log_k -0.08
delta_h 1.4 kJ
-gamma 6 0
AmmH4+ + X- = AmmH4X
log_k 0.6
delta_h -2.4 kJ
-gamma 2.5 0
Ca+2 + 2X- = CaX2
log_k 0.8
delta_h 7.2 kJ
-gamma 5 0.165
Mg+2 + 2X- = MgX2
log_k 0.6
delta_h 7.4 kJ
-gamma 5.5 0.2
Sr+2 + 2X- = SrX2
log_k 0.91
delta_h 5.5 kJ
-gamma 5.26 0.121
Ba+2 + 2X- = BaX2
log_k 0.91
delta_h 4.5 kJ
-gamma 5 0
Manganous+2 + 2X- = ManganousX2
log_k 0.52
-gamma 6 0
Ferrous+2 + 2X- = FerrousX2
log_k 0.44
-gamma 6 0
Cupric+2 + 2X- = CupricX2
log_k 0.6
-gamma 6 0
2X- + Zn+2 = ZnX2
log_k 0.8
-gamma 5 0
Cd+2 + 2X- = CdX2
log_k 0.8
-davies
Pb+2 + 2X- = PbX2
log_k 1.05
-davies
Al+3 + 3X- = AlX3
log_k 0.41
-gamma 9 0
AlOH+2 + 2X- = AlOHX2
log_k 0.89
-davies
SURFACE_MASTER_SPECIES
Hfo_s Hfo_sOH
Hfo_w Hfo_wOH
SURFACE_SPECIES
Hfo_sOH = Hfo_sOH
log_k 0
H+ + Hfo_sOH = Hfo_sOH2+
log_k 7.29
Hfo_sOH = Hfo_sO- + H+
log_k -8.93
Hfo_wOH = Hfo_wOH
log_k 0
H+ + Hfo_wOH = Hfo_wOH2+
log_k 7.29
Hfo_wOH = Hfo_wO- + H+
log_k -8.93
Ca+2 + Hfo_sOH = Hfo_sOHCa+2
log_k 4.97
Ca+2 + Hfo_wOH = Hfo_wOCa+ + H+
log_k -5.85
Hfo_sOH + Sr+2 = Hfo_sOHSr+2
log_k 5.01
Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+
log_k -6.58
H2O + Hfo_wOH + Sr+2 = Hfo_wOSrOH + 2H+
log_k -17.6
Ba+2 + Hfo_sOH = Hfo_sOHBa+2
log_k 5.46
Ba+2 + Hfo_wOH = Hfo_wOBa+ + H+
log_k -7.2
Cd+2 + Hfo_sOH = Hfo_sOCd+ + H+
log_k 0.47
Cd+2 + Hfo_wOH = Hfo_wOCd+ + H+
log_k -2.91
Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+
log_k 0.99
Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+
log_k -1.99
Cupric+2 + Hfo_sOH = Hfo_sOCupric+ + H+
log_k 2.89
Cupric+2 + Hfo_wOH = Hfo_wOCupric+ + H+
log_k 0.6
Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+
log_k 4.65
Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+
log_k 0.3
Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+
log_k -4.6
Hfo_sOH + Manganous+2 = Hfo_sOManganous+ + H+
log_k -0.4
Hfo_wOH + Manganous+2 = Hfo_wOManganous+ + H+
log_k -3.5
Ferrous+2 + Hfo_sOH = Hfo_sOFerrous+ + H+
log_k -0.95
Ferrous+2 + Hfo_wOH = Hfo_wOFerrous+ + H+
log_k -2.98
Ferrous+2 + H2O + Hfo_wOH = Hfo_wOFerrousOH + 2H+
log_k -11.55
3H+ + Hfo_wOH + PO4-3 = Hfo_wH2PO4 + H2O
log_k 31.29
2H+ + Hfo_wOH + PO4-3 = Hfo_wHPO4- + H2O
log_k 25.39
H+ + Hfo_wOH + PO4-3 = Hfo_wPO4-2 + H2O
log_k 17.72
H3BO3 + Hfo_wOH = Hfo_wH2BO3 + H2O
log_k 0.62
H+ + Hfo_wOH + SulfateO4-2 = Hfo_wSulfateO4- + H2O
log_k 7.78
Hfo_wOH + SulfateO4-2 = Hfo_wOHSulfateO4-2
log_k 0.79
F- + H+ + Hfo_wOH = Hfo_wF + H2O
log_k 8.7
F- + Hfo_wOH = Hfo_wOHF-
log_k 1.6
END
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