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iphreeqc/test_ieee/wateq4f.dat
Scott R Charlton 28bc7154ae added ieee test 
git-svn-id: svn://136.177.114.72/svn_GW/IPhreeqc/trunk@7213 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-12-15 04:42:03 +00:00

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# $Id: wateq4f.dat 431 2005-08-23 17:29:36Z dlpark $
# Revised arsenic data from Archer and Nordstrom (2002)
SOLUTION_MASTER_SPECIES
Ag Ag+ 0.0 107.868 107.868
Al Al+3 0.0 26.9815 26.9815
Alkalinity CO3-2 1.0 50.05 50.05
As H3AsO4 -1.0 74.9216 74.9216
As(+3) H3AsO3 0.0 74.9216 74.9216
As(+5) H3AsO4 -1.0 74.9216
B H3BO3 0.0 10.81 10.81
Ba Ba+2 0.0 137.34 137.34
Br Br- 0.0 79.904 79.904
C CO3-2 2.0 61.0173 12.0111
C(+4) CO3-2 2.0 61.0173
C(-4) CH4 0.0 16.042
Ca Ca+2 0.0 40.08 40.08
Cd Cd+2 0.0 112.4 112.4
Cl Cl- 0.0 35.453 35.453
Cs Cs+ 0.0 132.905 132.905
Cu Cu+2 0.0 63.546 63.546
Cu(+1) Cu+1 0.0 63.546
Cu(+2) Cu+2 0.0 63.546
E e- 0.0 0.0 0.0
F F- 0.0 18.9984 18.9984
Fe Fe+2 0.0 55.847 55.847
Fe(+2) Fe+2 0.0 55.847
Fe(+3) Fe+3 -2.0 55.847
Fulvate Fulvate-2 0.0 650. 650.
H H+ -1. 1.008 1.008
H(0) H2 0.0 1.008
H(1) H+ -1. 1.008
Humate Humate-2 0.0 2000. 2000.
I I- 0.0 126.9044 126.9044
K K+ 0.0 39.102 39.102
Li Li+ 0.0 6.939 6.939
Mg Mg+2 0.0 24.312 24.312
Mn Mn+2 0.0 54.938 54.938
Mn(2) Mn+2 0.0 54.938
Mn(3) Mn+3 0.0 54.938
Mn(6) MnO4-2 0.0 54.938
Mn(7) MnO4- 0.0 54.938
N NO3- 0.0 14.0067 14.0067
N(-3) NH4+ 0.0 14.0067
N(0) N2 0.0 14.0067
N(+3) NO2- 0.0 14.0067
N(+5) NO3- 0.0 14.0067
Na Na+ 0.0 22.9898 22.9898
Ni Ni+2 0.0 58.71 58.71
O H2O 0.0 16.00 16.00
O(-2) H2O 0.0 18.016
O(0) O2 0.0 16.00
P PO4-3 2.0 30.9738 30.9738
Pb Pb+2 0.0 207.19 207.19
Rb Rb+ 0.0 85.47 85.47
S SO4-2 0.0 96.0616 32.064
S(-2) H2S 0.0 32.064
S(6) SO4-2 0.0 96.0616
Se SeO4-2 0.0 78.96 78.96
Se(-2) HSe- 0.0 78.96
Se(4) SeO3-2 0.0 78.96
Se(6) SeO4-2 0.0 78.96
Si H4SiO4 0.0 60.0843 28.0843
Sr Sr+2 0.0 87.62 87.62
Zn Zn+2 0.0 65.37 65.37
U UO2+2 0.0 238.0290 238.0290
U(3) U+3 0.0 238.0290 238.0290
U(4) U+4 0.0 238.0290 238.0290
U(5) UO2+ 0.0 238.0290 238.0290
U(6) UO2+2 0.0 238.0290 238.0290
SOLUTION_SPECIES
#H+ primary master species
H+ = H+
log_k 0.0
-gamma 9.0 0.0
#e- primary master species
e- = e-
log_k 0.0
#H2O primary master species
H2O = H2O
log_k 0.0
#Ag+ primary master species
Ag+ = Ag+
log_k 0.0
#Al+3 primary master species
Al+3 = Al+3
log_k 0.0
#H3AsO4 primary master species
H3AsO4 = H3AsO4
log_k 0.0
#H3BO3 primary master species
H3BO3 = H3BO3
log_k 0.0
#Ba+2 primary master species
Ba+2 = Ba+2
log_k 0.0
#Br- primary master species
Br- = Br-
log_k 0.0
#CO3-2 primary master species
CO3-2 = CO3-2
log_k 0.0
-gamma 5.4 0.0
#Ca+2 primary master species
Ca+2 = Ca+2
log_k 0.0
-gamma 5.0 0.165
#Cd+2 primary master species
Cd+2 = Cd+2
log_k 0.0
#Cl- primary master species
Cl- = Cl-
log_k 0.0
-gamma 3.5 0.015
#Cs+ primary master species
Cs+ = Cs+
log_k 0.0
#Cu+2 primary master species
Cu+2 = Cu+2
log_k 0.0
#F- primary master species
F- = F-
log_k 0.0
#Fe+2 primary master species
Fe+2 = Fe+2
log_k 0.0
#Fulvate-2 primary master species
Fulvate-2 = Fulvate-2
log_k 0.0
#Humate-2 primary master species
Humate-2 = Humate-2
log_k 0.0
#I- primary master species
I- = I-
log_k 0.0
#K+ primary master species
K+ = K+
log_k 0.0
-gamma 3.5 0.015
#Li+ primary master species
Li+ = Li+
log_k 0.0
#Mg+2 primary master species
Mg+2 = Mg+2
log_k 0.0
-gamma 5.5 0.200
#Mn+2 primary master species
Mn+2 = Mn+2
log_k 0.0
#NO3- primary master species
NO3- = NO3-
log_k 0.0
#Na+ primary master species
Na+ = Na+
log_k 0.0
-gamma 4.0 0.075
#Ni+2 primary master species
Ni+2 = Ni+2
log_k 0.0
#PO4-3 primary master species
PO4-3 = PO4-3
log_k 0.0
#Pb+2 primary master species
Pb+2 = Pb+2
log_k 0.0
#Rb+ primary master species
Rb+ = Rb+
log_k 0.0
#SO4-2 primary master species
SO4-2 = SO4-2
log_k 0.0
-gamma 5.0 -0.040
#SeO4-2 primary master species
SeO4-2 = SeO4-2
log_k 0.0
#H4SiO4 primary master species
H4SiO4 = H4SiO4
log_k 0.0
#Sr+2 primary master species
Sr+2 = Sr+2
log_k 0.0
-gamma 5.26 0.121
#UO2+2 primary master species
UO2+2 = UO2+2
log_k 0.0
#Zn+2 primary master species
Zn+2 = Zn+2
log_k 0.0
#Fe+3 secondary master species 0
Fe+2 = Fe+3 + e-
log_k -13.020
delta_h 9.680 kcal
#FeOH+2 1
Fe+3 + H2O = FeOH+2 + H+
log_k -2.19
delta_h 10.4 kcal
#FeOH+ 2
Fe+2 + H2O = FeOH+ + H+
log_k -9.5
delta_h 13.2 kcal
#Fe(OH)3- 3
Fe+2 + 3H2O = Fe(OH)3- + 3H+
log_k -31.0
delta_h 30.3 kcal
#FeSO4+ 4
Fe+3 + SO4-2 = FeSO4+
log_k 4.04
delta_h 3.91 kcal
#FeCl+2 5
Fe+3 + Cl- = FeCl+2
log_k 1.48
delta_h 5.6 kcal
#FeCl2+ 6
Fe+3 + 2Cl- = FeCl2+
log_k 2.13
#FeCl3 7
Fe+3 + 3Cl- = FeCl3
log_k 1.13
#FeSO4 8
Fe+2 + SO4-2 = FeSO4
log_k 2.25
delta_h 3.23 kcal
#H3SiO4- 13
H4SiO4 = H3SiO4- + H+
log_k -9.83
delta_h 6.12 kcal
-analytical -302.3724 -0.050698 15669.69 108.18466 -1119669.0
#H2SiO4-2 14
H4SiO4 = H2SiO4-2 + 2H+
log_k -23.0
delta_h 17.6 kcal
-analytical -294.0184 -0.07265 11204.49 108.18466 -1119669.0
#HPO4-2 15
H+ + PO4-3 = HPO4-2
log_k 12.346
delta_h -3.53 kcal
#H2PO4- 16
2H+ + PO4-3 = H2PO4-
log_k 19.553
delta_h -4.52 kcal
#MgF+ 22
Mg+2 + F- = MgF+
log_k 1.82
delta_h 3.2 kcal
#CaSO4 23
Ca+2 + SO4-2 = CaSO4
log_k 2.3
delta_h 1.65 kcal
#MgOH+ 24
Mg+2 + H2O = MgOH+ + H+
log_k -11.44
delta_h 15.952 kcal
#H3BO3 25
H3BO3 = H2BO3- + H+
log_k -9.24
delta_h 3.224 kcal
# -analytical 24.3919 0.012078 -1343.9 -13.2258
#NH3 26
NH4+ = NH3 + H+
log_k -9.252
delta_h 12.48 kcal
-analytic 0.6322 -0.001225 -2835.76
#NaHPO4- 30
Na+ + HPO4-2 = NaHPO4-
log_k 0.29
#KHPO4- 32
K+ + HPO4-2 = KHPO4-
log_k 0.29
#MgHPO4 33
Mg+2 + HPO4-2 = MgHPO4
log_k 2.87
delta_h 3.3 kcal
#CaHPO4 34
Ca+2 + HPO4-2 = CaHPO4
log_k 2.739
delta_h 3.3 kcal
#CH4 secondary master species
CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
log_k 41.071
delta_h -61.039 kcal
#H2CO3 35
# HCO3- + H+ = H2CO3
# log_k 6.351
# delta_h -2.247 kcal
# -analytical 356.3094 0.06091960 -21834.37 -126.8339 1684915.0
#CO2 could be used instead of H2CO3
CO3-2 + 2 H+ = CO2 + H2O
log_k 16.681
delta_h -5.738 kcal
-analytical 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
#HCO3- 68
H+ + CO3-2 = HCO3-
log_k 10.329
delta_h -3.561 kcal
-analytical 107.8871 0.03252849 -5151.79 -38.92561 563713.9
-gamma 5.4 0.0
#NaCO3- 69
Na+ + CO3-2 = NaCO3-
log_k 1.27
delta_h 8.91 kcal
#NaHCO3 70
Na+ + HCO3- = NaHCO3
log_k -0.25
#NaSO4- 71
Na+ + SO4-2 = NaSO4-
log_k 0.7
delta_h 1.12 kcal
#KSO4- 72
K+ + SO4-2 = KSO4-
log_k 0.85
delta_h 2.25 kcal
-analytical 3.106 0.0 -673.6
#MgCO3 73
Mg+2 + CO3-2 = MgCO3
log_k 2.98
delta_h 2.713 kcal
-analytical 0.9910 0.00667
#MgHCO3+ 74
Mg+2 + HCO3- = MgHCO3+
log_k 1.07
delta_h 0.79 kcal
-analytical -59.215 0.0 2537.455 20.92298 0.0
#MgSO4 75
Mg+2 + SO4-2 = MgSO4
log_k 2.37
delta_h 4.55 kcal
#CaOH+ 76
Ca+2 + H2O = CaOH+ + H+
log_k -12.78
#CaHCO3+ 77
Ca+2 + HCO3- = CaHCO3+
log_k 1.106
delta_h 2.69 kcal
-analytical 1209.12 0.31294 -34765.05 -478.782 0.0
#CaCO3 78
Ca+2 + CO3-2 = CaCO3
log_k 3.224
delta_h 3.545 kcal
-analytical -1228.732 -0.299444 35512.75 485.818 0.0
#SrHCO3+ 79
Sr+2 + HCO3- = SrHCO3+
log_k 1.18
delta_h 6.05 kcal
-analytical -3.248 0.014867 0.0 0.0 0.0
-gamma 5.4 0.0
#AlOH+2 80
Al+3 + H2O = AlOH+2 + H+
log_k -5.0
delta_h 11.49 kcal
-analytical -38.253 0.0 -656.27 14.327 0.0
#Al(OH)2+ 81
Al+3 + 2H2O = Al(OH)2+ + 2H+
log_k -10.1
delta_h 26.9 kcal
-analytical 88.5 0.0 -9391.6 -27.121 0.0
#Al(OH)3 336
Al+3 + 3H2O = Al(OH)3 + 3H+
log_k -16.9
delta_h 39.89 kcal
-analytical 226.374 0.0 -18247.8 -73.597 0.0
#Al(OH)4- 82
Al+3 + 4H2O = Al(OH)4- + 4H+
log_k -22.7
delta_h 42.3 kcal
-analytical 51.578 0.0 -11168.9 -14.865 0.0
#AlF+2 83
Al+3 + F- = AlF+2
log_k 7.0
delta_h 1.06 kcal
#AlF2+ 84
Al+3 + 2F- = AlF2+
log_k 12.7
delta_h 1.98 kcal
#AlF3 85
Al+3 + 3F- = AlF3
log_k 16.8
delta_h 2.16 kcal
#AlF4- 86
Al+3 + 4F- = AlF4-
log_k 19.4
delta_h 2.2 kcal
#AlSO4+ 87
Al+3 + SO4-2 = AlSO4+
log_k 3.5
delta_h 2.29 kcal
#Al(SO4)2- 88
Al+3 + 2SO4-2 = Al(SO4)2-
log_k 5.0
delta_h 3.11 kcal
#HSO4- 89
H+ + SO4-2 = HSO4-
log_k 1.988
delta_h 3.85 kcal
-analytical -56.889 0.006473 2307.9 19.8858 0.0
#H2S secondary master species 90
SO4-2 + 10H+ + 8e- = H2S + 4H2O
log_k 40.644
delta_h -65.44 kcal
#HS- 91
H2S = HS- + H+
log_k -6.994
delta_h 5.3 kcal
-analytical 11.17 -0.02386 -3279.0
#S-2 92
HS- = S-2 + H+
log_k -12.918
delta_h 12.1 kcal
#oxy 93
# 0.5H2O = 0.25O2 + H+ + e-
# log_k -20.780
# delta_h 34.157000 kcal
#O2 secondary master species
2H2O = O2 + 4H+ + 4e-
log_k -86.08
delta_h 134.79 kcal
#H2 secondary master species
2 H+ + 2 e- = H2
log_k -3.15
delta_h -1.759 kcal
#Fe(OH)2+ 102
Fe+3 + 2H2O = Fe(OH)2+ + 2H+
log_k -5.67
delta_h 17.1 kcal
#Fe(OH)3 103
Fe+3 + 3H2O = Fe(OH)3 + 3H+
log_k -12.56
delta_h 24.8 kcal
#Fe(OH)4- 104
Fe+3 + 4H2O = Fe(OH)4- + 4H+
log_k -21.6
delta_h 31.9 kcal
#Fe(OH)2 105
Fe+2 + 2H2O = Fe(OH)2 + 2H+
log_k -20.57
delta_h 28.565 kcal
#FeH2PO4+ 120
Fe+2 + H2PO4- = FeH2PO4+
log_k 2.7
#CaPO4- 121
Ca+2 + PO4-3 = CaPO4-
log_k 6.459
delta_h 3.1 kcal
#CaH2PO4+ 122
Ca+2 + H2PO4- = CaH2PO4+
log_k 1.408
delta_h 3.4 kcal
#MgPO4- 123
Mg+2 + PO4-3 = MgPO4-
log_k 6.589
delta_h 3.1 kcal
#MgH2PO4+ 124
Mg+2 + H2PO4- = MgH2PO4+
log_k 1.513
delta_h 3.4 kcal
#LiSO4- 126
Li+ + SO4-2 = LiSO4-
log_k 0.64
#N2 secondary master species
2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O
log_k 207.080
delta_h -312.130 kcal
#NH4 secondary master species 127
NO3- + 10H+ + 8e- = NH4+ + 3H2O
log_k 119.077
delta_h -187.055 kcal
#SrOH+ 129
Sr+2 + H2O = SrOH+ + H+
log_k -13.29
-gamma 5.0 0.0
#BaOH+ 130
Ba+2 + H2O = BaOH+ + H+
log_k -13.47
#NH4SO4- 131
NH4+ + SO4-2 = NH4SO4-
log_k 1.11
#SrCO3 135
Sr+2 + CO3-2 = SrCO3
log_k 2.81
delta_h 5.22 kcal
-analytical -1.019 0.012826 0.0 0.0 0.0
-gamma 5.0 0.0
#O2Sato 136
# 0.5H2O = 0.25O2(aq) + H+ + e-
# log_k -11.385
#CO2 137
# CO2 (g) + H2O = H2CO3
# -1.468 -4.776 108.38650 0.01985076 -6919.530 -40.45154 -669365.0
#FeHPO4 138
Fe+2 + HPO4-2 = FeHPO4
log_k 3.6
#FeHPO4+ 139
Fe+3 + HPO4-2 = FeHPO4+
log_k 5.43
delta_h 5.76 kcal
#FeHSO4+ 148
Fe+2 + HSO4- = FeHSO4+
log_k 1.08
#O2calc 151
# 0.5H2O = 0.25O2(aq) + H+ + e-
# log_k -20.780
# delta_h 33.457 kcal
#OH- 152
H2O = OH- + H+
log_k -14.0
delta_h 13.362 kcal
-analytical -283.971 -0.05069842 13323.0 102.24447 -1119669.0
#FeH2PO4+2 156
Fe+3 + H2PO4- = FeH2PO4+2
log_k 5.43
#FeHSO4+2 159
Fe+3 + HSO4- = FeHSO4+2
log_k 2.48
#CaF+ 160
Ca+2 + F- = CaF+
log_k 0.94
delta_h 4.12 kcal
#BF(OH)3- 161
H3BO3 + F- = BF(OH)3-
log_k -0.4
delta_h 1.85 kcal
#BF2(OH)2- 162
H3BO3 + H+ + 2F- = BF2(OH)2- + H2O
log_k 7.63
delta_h 1.618 kcal
#BF3OH- 163
H3BO3 + 2H+ + 3F- = BF3OH- + 2H2O
log_k 13.67
delta_h -1.614 kcal
#BF4- 164
H3BO3 + 3H+ + 4F- = BF4- + 3H2O
log_k 20.28
delta_h -1.846 kcal
#FeF+2 165
Fe+3 + F- = FeF+2
log_k 6.2
delta_h 2.7 kcal
#FeF2+ 166
Fe+3 + 2F- = FeF2+
log_k 10.8
delta_h 4.8 kcal
#FeF3 167
Fe+3 + 3F- = FeF3
log_k 14.0
delta_h 5.4 kcal
#CaHSO4+ 168
Ca+2 + HSO4- = CaHSO4+
log_k 1.08
#Mn+3 secondary master species 169
Mn+2 = Mn+3 + e-
log_k -25.51
delta_h 25.8 kcal
#MnCl+ 170
Mn+2 + Cl- = MnCl+
log_k 0.61
#MnCl2 171
Mn+2 + 2Cl- = MnCl2
log_k 0.25
#MnCl3- 172
Mn+2 + 3Cl- = MnCl3-
log_k -0.31
#MnOH+ 173
Mn+2 + H2O = MnOH+ + H+
log_k -10.59
delta_h 14.4 kcal
#Mn(OH)3- 174
Mn+2 + 3H2O = Mn(OH)3- + 3H+
log_k -34.8
#MnF+ 175
Mn+2 + F- = MnF+
log_k 0.84
#MnSO4 176
Mn+2 + SO4-2 = MnSO4
log_k 2.25
delta_h 3.37 kcal
#Mn(NO3)2 177
Mn+2 + 2NO3- = Mn(NO3)2
log_k 0.6
delta_h -0.396 kcal
#MnHCO3+ 178
Mn+2 + HCO3- = MnHCO3+
log_k 1.95
#MnO4- secondary master species 179
Mn+2 + 4H2O = MnO4- + 8H+ + 5e-
log_k -127.824
delta_h 176.62 kcal
#MnO4-2 secondary master species 180
Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e-
log_k -118.44
delta_h 150.02 kcal
#SiF6-2 201
H4SiO4 + 4H+ + 6F- = SiF6-2 + 4H2O
log_k 30.18
delta_h -16.26 kcal
#HF 202
H+ + F- = HF
log_k 3.18
delta_h 3.18 kcal
-analytical -2.033 0.012645 429.01 0.0 0.0
#HF2- 203
H+ + 2F- = HF2-
log_k 3.76
delta_h 4.55 kcal
#CuCl2- 206
# Cu+2 + 2Cl- + e- = CuCl2-
# log_k 8.220
# delta_h 1.230 kcal
Cu+ + 2Cl- = CuCl2-
log_k 5.50
delta_h -0.42 kcal
#CuCl3-2 207
# Cu+2 + 3Cl- + e- = CuCl3-2
# log_k 8.420
# delta_h 1.910 kcal
Cu+ + 3Cl- = CuCl3-2
log_k 5.70
delta_h 0.26 kcal
#Cu+ secondary master species 208
Cu+2 + e- = Cu+
log_k 2.72
delta_h 1.65 kcal
#CuCO3 209
Cu+2 + CO3-2 = CuCO3
log_k 6.73
#Cu(CO3)2-2 210
Cu+2 + 2CO3-2 = Cu(CO3)2-2
log_k 9.83
#CuCl+ 211
Cu+2 + Cl- = CuCl+
log_k 0.43
delta_h 8.65 kcal
#CuCl2 212
Cu+2 + 2Cl- = CuCl2
log_k 0.16
delta_h 10.56 kcal
#CuCl3- 213
Cu+2 + 3Cl- = CuCl3-
log_k -2.29
delta_h 13.69 kcal
#CuCl4-2 214
Cu+2 + 4Cl- = CuCl4-2
log_k -4.59
delta_h 17.78 kcal
#CuF+ 215
Cu+2 + F- = CuF+
log_k 1.26
delta_h 1.62 kcal
#CuOH+ 216
Cu+2 + H2O = CuOH+ + H+
log_k -8.0
#Cu(OH)2 217
Cu+2 + 2H2O = Cu(OH)2 + 2H+
log_k -13.68
#Cu(OH)3- 218
Cu+2 + 3H2O = Cu(OH)3- + 3H+
log_k -26.9
#Cu(OH)4-2 219
Cu+2 + 4H2O = Cu(OH)4-2 + 4H+
log_k -39.6
#Cu2(OH)2+2 220
2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+
log_k -10.359
delta_h 17.539 kcal
-analytical 2.497 0.0 -3833.0 0.0 0.0
#CuSO4 221
Cu+2 + SO4-2 = CuSO4
log_k 2.31
delta_h 1.22 kcal
#Cu(HS)3- 222
Cu+2 + 3HS- = Cu(HS)3-
log_k 25.9
#ZnCl+ 251
Zn+2 + Cl- = ZnCl+
log_k 0.43
delta_h 7.79 kcal
#ZnCl2 252
Zn+2 + 2Cl- = ZnCl2
log_k 0.45
delta_h 8.5 kcal
#ZnCl3- 253
Zn+2 + 3Cl- = ZnCl3-
log_k 0.5
delta_h 9.56 kcal
#ZnCl4-2 254
Zn+2 + 4Cl- = ZnCl4-2
log_k 0.2
delta_h 10.96 kcal
#ZnF+ 255
Zn+2 + F- = ZnF+
log_k 1.15
delta_h 2.22 kcal
#ZnOH+ 256
Zn+2 + H2O = ZnOH+ + H+
log_k -8.96
delta_h 13.4 kcal
#Zn(OH)2 257
Zn+2 + 2H2O = Zn(OH)2 + 2H+
log_k -16.9
#Zn(OH)3- 258
Zn+2 + 3H2O = Zn(OH)3- + 3H+
log_k -28.4
#Zn(OH)4-2 259
Zn+2 + 4H2O = Zn(OH)4-2 + 4H+
log_k -41.2
#ZnOHCl 260
Zn+2 + H2O + Cl- = ZnOHCl + H+
log_k -7.48
#Zn(HS)2 261
Zn+2 + 2HS- = Zn(HS)2
log_k 14.94
#Zn(HS)3- 262
Zn+2 + 3HS- = Zn(HS)3-
log_k 16.1
#ZnSO4 263
Zn+2 + SO4-2 = ZnSO4
log_k 2.37
delta_h 1.36 kcal
#Zn(SO4)2-2 264
Zn+2 + 2SO4-2 = Zn(SO4)2-2
log_k 3.28
#CdCl+ 294
Cd+2 + Cl- = CdCl+
log_k 1.98
delta_h 0.59 kcal
#CdCl2 295
Cd+2 + 2Cl- = CdCl2
log_k 2.6
delta_h 1.24 kcal
#CdCl3- 296
Cd+2 + 3Cl- = CdCl3-
log_k 2.4
delta_h 3.9 kcal
#CdF+ 297
Cd+2 + F- = CdF+
log_k 1.1
#CdF2 298
Cd+2 + 2F- = CdF2
log_k 1.5
#Cd(CO3)2-2 299
Cd+2 + 2CO3-2 = Cd(CO3)2-2
log_k 6.4
#CdOH+ 300
Cd+2 + H2O = CdOH+ + H+
log_k -10.08
delta_h 13.1 kcal
#Cd(OH)2 301
Cd+2 + 2H2O = Cd(OH)2 + 2H+
log_k -20.35
#Cd(OH)3- 302
Cd+2 + 3H2O = Cd(OH)3- + 3H+
log_k -33.3
#Cd(OH)4-2 303
Cd+2 + 4H2O = Cd(OH)4-2 + 4H+
log_k -47.35
#Cd2OH+3 304
2Cd+2 + H2O = Cd2OH+3 + H+
log_k -9.39
delta_h 10.9 kcal
#CdOHCl 305
Cd+2 + H2O + Cl- = CdOHCl + H+
log_k -7.404
delta_h 4.355 kcal
#CdNO3+ 306
Cd+2 + NO3- = CdNO3+
log_k 0.4
delta_h -5.2 kcal
#CdSO4 307
Cd+2 + SO4-2 = CdSO4
log_k 2.46
delta_h 1.08 kcal
#CdHS+ 308
Cd+2 + HS- = CdHS+
log_k 10.17
#Cd(HS)2 309
Cd+2 + 2HS- = Cd(HS)2
log_k 16.53
#Cd(HS)3- 310
Cd+2 + 3HS- = Cd(HS)3-
log_k 18.71
#Cd(HS)4-2 311
Cd+2 + 4HS- = Cd(HS)4-2
log_k 20.9
#Fe(SO4)2- 333
Fe+3 + 2SO4-2 = Fe(SO4)2-
log_k 5.38
delta_h 4.6 kcal
#Fe2(OH)2+4 334
2Fe+3 + 2H2O = Fe2(OH)2+4 + 2H+
log_k -2.95
delta_h 13.5 kcal
#Fe3(OH)4+5 335
3Fe+3 + 4H2O = Fe3(OH)4+5 + 4H+
log_k -6.3
delta_h 14.3 kcal
#PbCl+ 341
Pb+2 + Cl- = PbCl+
log_k 1.6
delta_h 4.38 kcal
#PbCl2 342
Pb+2 + 2Cl- = PbCl2
log_k 1.8
delta_h 1.08 kcal
#PbCl3- 343
Pb+2 + 3Cl- = PbCl3-
log_k 1.7
delta_h 2.17 kcal
#PbCl4-2 344
Pb+2 + 4Cl- = PbCl4-2
log_k 1.38
delta_h 3.53 kcal
#Pb(CO3)2-2 345
Pb+2 + 2CO3-2 = Pb(CO3)2-2
log_k 10.64
#PbF+ 346
Pb+2 + F- = PbF+
log_k 1.25
#PbF2 347
Pb+2 + 2F- = PbF2
log_k 2.56
#PbF3- 348
Pb+2 + 3F- = PbF3-
log_k 3.42
#PbF4-2 349
Pb+2 + 4F- = PbF4-2
log_k 3.1
#PbOH+ 350
Pb+2 + H2O = PbOH+ + H+
log_k -7.71
#Pb(OH)2 351
Pb+2 + 2H2O = Pb(OH)2 + 2H+
log_k -17.12
#Pb(OH)3- 352
Pb+2 + 3H2O = Pb(OH)3- + 3H+
log_k -28.06
#Pb2OH+3 353
2Pb+2 + H2O = Pb2OH+3 + H+
log_k -6.36
#PbNO3+ 354
Pb+2 + NO3- = PbNO3+
log_k 1.17
#PbSO4 355
Pb+2 + SO4-2 = PbSO4
log_k 2.75
#Pb(HS)2 356
Pb+2 + 2HS- = Pb(HS)2
log_k 15.27
#Pb(HS)3- 357
Pb+2 + 3HS- = Pb(HS)3-
log_k 16.57
#Pb3(OH)4+2 358
3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+
log_k -23.88
delta_h 26.5 kcal
#FeF+ 359
Fe+2 + F- = FeF+
log_k 1.0
#AlHSO4+2 397
Al+3 + HSO4- = AlHSO4+2
log_k 0.46
#NO2 secondary master species 400
NO3- + 2H+ + 2e- = NO2- + H2O
log_k 28.57
delta_h -43.76 kcal
#NiBr+ 403
Ni+2 + Br- = NiBr+
log_k 0.5
#NiCl+ 404
Ni+2 + Cl- = NiCl+
log_k 0.4
#NiF+ 405
Ni+2 + F- = NiF+
log_k 1.3
#NiOH+ 406
Ni+2 + H2O = NiOH+ + H+
log_k -9.86
delta_h 12.42 kcal
#Ni(OH)2 407
Ni+2 + 2H2O = Ni(OH)2 + 2H+
log_k -19.0
#Ni(OH)3- 408
Ni+2 + 3H2O = Ni(OH)3- + 3H+
log_k -30.0
#NiSO4 409
Ni+2 + SO4-2 = NiSO4
log_k 2.29
delta_h 1.52 kcal
#AgBr 421
Ag+ + Br- = AgBr
log_k 4.24
#AgBr2- 422
Ag+ + 2Br- = AgBr2-
log_k 7.28
#AgCl 423
Ag+ + Cl- = AgCl
log_k 3.27
delta_h -2.68 kcal
#AgCl2- 424
Ag+ + 2Cl- = AgCl2-
log_k 5.27
delta_h -3.93 kcal
#AgCl3-2 425
Ag+ + 3Cl- = AgCl3-2
log_k 5.29
#AgCl4-3 426
Ag+ + 4Cl- = AgCl4-3
log_k 5.51
#AgF 427
Ag+ + F- = AgF
log_k 0.36
delta_h -2.83 kcal
#AgHS 428
Ag+ + HS- = AgHS
log_k 14.05
#Ag(HS)2- 429
Ag+ + 2HS- = Ag(HS)2-
log_k 18.45
#AgI 430
Ag+ + I- = AgI
log_k 6.6
#AgI2- 431
Ag+ + 2I- = AgI2-
log_k 10.68
#AgOH 432
Ag+ + H2O = AgOH + H+
log_k -12.0
#Ag(OH)2- 433
Ag+ + 2H2O = Ag(OH)2- + 2H+
log_k -24.0
#AgSO4- 434
Ag+ + SO4-2 = AgSO4-
log_k 1.29
delta_h 1.49 kcal
#AgNO3 435
Ag+ + NO3- = AgNO3
log_k -0.29
#Ag(NO2)2- 436
Ag+ + 2NO2- = Ag(NO2)2-
log_k 2.22
#ZnBr+ 447
Zn+2 + Br- = ZnBr+
log_k -0.58
#ZnBr2 448
Zn+2 + 2Br- = ZnBr2
log_k -0.98
#ZnI+ 449
Zn+2 + I- = ZnI+
log_k -2.91
#ZnI2 450
Zn+2 + 2I- = ZnI2
log_k -1.69
#CdBr+ 451
Cd+2 + Br- = CdBr+
log_k 2.17
delta_h -0.81 kcal
#CdBr2 452
Cd+2 + 2Br- = CdBr2
log_k 2.9
#CdI+ 453
Cd+2 + I- = CdI+
log_k 2.15
delta_h -2.37 kcal
#CdI2 454
Cd+2 + 2I- = CdI2
log_k 3.59
#PbBr+ 455
Pb+2 + Br- = PbBr+
log_k 1.77
delta_h 2.88 kcal
#PbBr2 456
Pb+2 + 2Br- = PbBr2
log_k 1.44
#PbI+ 457
Pb+2 + I- = PbI+
log_k 1.94
#PbI2 458
Pb+2 + 2I- = PbI2
log_k 3.2
#PbCO3 468
Pb+2 + CO3-2 = PbCO3
log_k 7.24
#Pb(OH)4-2 469
Pb+2 + 4H2O = Pb(OH)4-2 + 4H+
log_k -39.7
#Pb(SO4)2-2 470
Pb+2 + 2SO4-2 = Pb(SO4)2-2
log_k 3.47
#AgBr3-2 473
Ag+ + 3Br- = AgBr3-2
log_k 8.71
#AgI3-2 474
Ag+ + 3I- = AgI3-2
log_k 13.37
delta_h -27.03 kcal
#AgI4-3 475
Ag+ + 4I- = AgI4-3
log_k 14.08
#Fe(HS)2 476
Fe+2 + 2HS- = Fe(HS)2
log_k 8.95
#Fe(HS)3- 477
Fe+2 + 3HS- = Fe(HS)3-
log_k 10.987
#H2AsO3- 478
H3AsO3 = H2AsO3- + H+
log_k -9.15
delta_h 27.54 kJ
#HAsO3-2 479
H3AsO3 = HAsO3-2 + 2H+
log_k -23.85
delta_h 59.41 kJ
#AsO3-3 480
H3AsO3 = AsO3-3 + 3H+
log_k -39.55
delta_h 84.73 kJ
#H4AsO3+ 481
H3AsO3 + H+ = H4AsO3+
log_k -0.305
#H2AsO4- 482
H3AsO4 = H2AsO4- + H+
log_k -2.3
delta_h -7.066 kJ
#HAsO4-2 483
H3AsO4 = HAsO4-2 + 2H+
log_k -9.46
delta_h -3.846 kJ
#AsO43- 484
H3AsO4 = AsO4-3 + 3H+
log_k -21.11
delta_h 14.354 kJ
#As3 secondary master species 487
H3AsO4 + H2 = H3AsO3 + H2O
log_k 22.5
delta_h -117.480344 kJ
#As3S4(HS)-2 631
3H3AsO3 + 6HS- + 5H+ = As3S4(HS)2- + 9H2O
log_k 72.314
#AsS(OH)(HS)- 637
H3AsO3 + 2HS- + H+ = AsS(OH)(HS)- + 2H2O
log_k 18.038
#
# TURNING OFF CHECKING FOR EQUATION BALANCE FOR
# POLYSULFIDES
#
#Cu(S4)2-3 485 # Default redox will be used for the electron
# Cu+2 + 2HS- + e- = Cu(S4)2-3 + 2H+ # (lhs) +6S
# log_k 6.109
# -no_check
# -mass_balance CuS(-2)8
# -gamma 23.0 0.0
#CuS4S5-3 486 # Default redox will be used for the electron
# Cu+2 + 2HS- + e- = CuS4S5-3 + 2H+ # (lhs) +7S
# log_k 5.382
# -no_check
# -mass_balance CuS(-2)9
# -gamma 25.0 0.0
#As3/As5 487
# H3AsO3 + H2O = H3AsO4 + 2H+ + 2e-
# log_k -18.897
# delta_h 30.015 kcal
#S2-2 502
HS- = S2-2 + H+ # (lhs) +S
log_k -14.528
delta_h 11.4 kcal
-no_check
-mass_balance S(-2)2
-gamma 6.5 0.0
#S3-2 503
HS- = S3-2 + H+ # (lhs) +2S
log_k -13.282
delta_h 10.4 kcal
-no_check
-mass_balance S(-2)3
-gamma 8.0 0.0
#S4-2 504
HS- = S4-2 + H+ # (lhs) +3S
log_k -9.829
delta_h 9.7 kcal
-no_check
-mass_balance S(-2)4
-gamma 10.0 0.0
#S5-2 505
HS- = S5-2 + H+ # (lhs) +4S
log_k -9.595
delta_h 9.3 kcal
-no_check
-mass_balance S(-2)5
-gamma 12.0 0.0
#S6-2 506
HS- = S6-2 + H+ # (lhs) +5S
log_k -9.881
-no_check
-mass_balance S(-2)6
-gamma 14.0 0.0
#Ag(S4)2-3 507
Ag+ + 2HS- = Ag(S4)2-3 + 2H+ # (lhs) +6S
log_k 0.991
-no_check
-mass_balance AgS(-2)8
-gamma 22.0 0.0
#Ag(S4)S5-3 508
Ag+ + 2HS- = Ag(S4)S5-3 + 2H+ # (lhs) +7S
log_k 0.68
-no_check
-mass_balance AgS(-2)9
-gamma 24.0 0.0
#AgHS(S4)-2 509 # (lhs) +3S
Ag+ + 2HS- = AgHS(S4)-2 + H+
log_k 10.43
-no_check
-mass_balance AgHS(-2)5
-gamma 15.0 0.0
#
# END OF POLYSULFIDES
#
#CuHCO3+ 510
Cu+2 + HCO3- = CuHCO3+
log_k 2.7
#ZnHCO3+ 511
Zn+2 + HCO3- = ZnHCO3+
log_k 2.1
#ZnCO3 512
Zn+2 + CO3-2 = ZnCO3
log_k 5.3
#Zn(CO3)2-2 513
Zn+2 + 2CO3-2 = Zn(CO3)2-2
log_k 9.63
#CdHCO3 514
Cd+2 + HCO3- = CdHCO3+
log_k 1.5
#CdCO3 515
Cd+2 + CO3-2 = CdCO3
log_k 2.9
#Cd(SO4)2-2 516
Cd+2 + 2SO4-2 = Cd(SO4)2-2
log_k 3.5
#PbHCO3+ 517
Pb+2 + HCO3- = PbHCO3+
log_k 2.9
#NiCl2 518
Ni+2 + 2Cl- = NiCl2
log_k 0.96
#NiHCO3+ 519
Ni+2 + HCO3- = NiHCO3+
log_k 2.14
#NiCO3 520
Ni+2 + CO3-2 = NiCO3
log_k 6.87
#Ni(CO3)2-2 521
Ni+2 + 2CO3-2 = Ni(CO3)2-2
log_k 10.11
#Ni(SO4)2-2 522
Ni+2 + 2SO4-2 = Ni(SO4)2-2
log_k 1.02
#HFulvate 523
H+ + Fulvate-2 = HFulvate-
log_k 4.27
#HHumate 524
H+ + Humate-2 = HHumate-
log_k 4.27
#FeFulvate 525
Fe+3 + Fulvate-2 = FeFulvate+
log_k 9.4
#FeHumate 526
Fe+3 + Humate-2 = FeHumate+
log_k 9.4
#CuFulvate 527
Cu+2 + Fulvate-2 = CuFulvate
log_k 6.2
#CuHumate 528
Cu+2 + Humate-2 = CuHumate
log_k 6.2
#CdFulvate 529
Cd+2 + Fulvate-2 = CdFulvate
log_k 3.5
#CdHumate 530
Cd+2 + Humate-2 = CdHumate
log_k 3.5
#AgFulvate 531
Ag+ + Fulvate-2 = AgFulvate-
log_k 2.4
#AgHumate 532
Ag+ + Humate-2 = AgHumate-
log_k 2.4
#H2F2 537
2H+ + 2F- = H2F2
log_k 6.768
#peS/H2S 538
# S + 2H+ + 2e- = H2S
# 4.882 -9.5
#NaF 540
Na+ + F- = NaF
log_k -0.24
#FeCl+ 542
Fe+2 + Cl- = FeCl+
log_k 0.14
#BaSO4 543
Ba+2 + SO4-2 = BaSO4
log_k 2.7
#HSe- secondary master species 549
SeO3-2 + 7H+ + 6e- = HSe- + 3H2O
log_k 42.514
#H2Se 544
HSe- + H+ = H2Se
log_k 3.8
delta_h -5.3 kcal
#SeO3-2 secondary master species 548
SeO4-2 + 2H+ + 2e- = SeO3-2 + H2O
log_k 30.256
#H2SeO3 545
SeO3-2 + 2H+ = H2SeO3
log_k 11.25
#HSeO3- 546
SeO3-2 + H+ = HSeO3-
log_k 8.5
#HSeO4- 547
SeO4-2 + H+ = HSeO4-
log_k 1.66
delta_h 4.91 kcal
#Se4/Se6 548
# SeO3-2 + H2O = SeO4-2 + 2H+ + 2e-
# -30.256 0.0
#Se4/Se-2 549
# SeO3-2 + 7H+ + 6e- = HSe- + 3H2O
# 42.514 0.0
#As3/As 557
# H3AsO3 + 3H+ + 3e- = As + 3H2O
# 12.170 0.0
#FeHCO3+ 558
Fe+2 + HCO3- = FeHCO3+
log_k 2.0
#FeCO3 559
Fe+2 + CO3-2 = FeCO3
log_k 4.38
#MnCO3 560
Mn+2 + CO3-2 = MnCO3
log_k 4.9
#BaHCO3+ 561
Ba+2 + HCO3- = BaHCO3+
log_k 0.982
delta_h 5.56 kcal
-analytical -3.0938 0.013669 0.0 0.0 0.0
#BaCO3 562
Ba+2 + CO3-2 = BaCO3
log_k 2.71
delta_h 3.55 kcal
-analytical 0.113 0.008721 0.0 0.0 0.0
#SrSO4 563
Sr+2 + SO4-2 = SrSO4
log_k 2.29
delta_h 2.08 kcal
#U+4 secondary master species 565
UO2+2 + 4H+ + 2e- = U+4 + 2H2O
log_k 9.04
delta_h -34.43 kcal
#U+3 secondary master species 566
U+4 + e- = U+3
log_k -8.796
delta_h 24.4 kcal
#UOH+3 567
U+4 + H2O = UOH+3 + H+
log_k -0.54
delta_h 11.21 kcal
#U(OH)2+2 568
U+4 + 2H2O = U(OH)2+2 + 2H+
log_k -2.27
delta_h 17.73 kcal
#U(OH)3+ 569
U+4 + 3H2O = U(OH)3+ + 3H+
log_k -4.935
delta_h 22.645 kcal
#U(OH)4 570
U+4 + 4H2O = U(OH)4 + 4H+
log_k -8.498
delta_h 24.76 kcal
#U6(OH)15+9 572
6U+4 + 15H2O = U6(OH)15+9 + 15H+
log_k -17.2
#UF+3 578
U+4 + F- = UF+3
log_k 9.3
delta_h -1.3 kcal
#UF2+2 579
U+4 + 2F- = UF2+2
log_k 16.22
delta_h -0.8 kcal
#UF3+ 580
U+4 + 3F- = UF3+
log_k 21.6
delta_h 0.1 kcal
#UF4 581
U+4 + 4F- = UF4
log_k 25.5
delta_h -0.87 kcal
#UF5- 582
U+4 + 5F- = UF5-
log_k 27.01
delta_h 4.85 kcal
#UF6-2 583
U+4 + 6F- = UF6-2
log_k 29.1
delta_h 3.3 kcal
#UCl+3 586
U+4 + Cl- = UCl+3
log_k 1.72
delta_h -4.54 kcal
#USO4+2 587
U+4 + SO4-2 = USO4+2
log_k 6.58
delta_h 1.9 kcal
#U(SO4)2 588
U+4 + 2SO4-2 = U(SO4)2
log_k 10.5
delta_h 7.8 kcal
#U(CO3)4-4 589
U+4 + 4CO3-2 = U(CO3)4-4
log_k 32.9
#U(CO3)5-6 590
U+4 + 5CO3-2 = U(CO3)5-6
log_k 34.0
delta_h 20.0 kcal
#UO2+ secondary master species 595
UO2+2 + e- = UO2+
log_k 1.49
delta_h -3.3 kcal
#UO2OH+ 596
UO2+2 + H2O = UO2OH+ + H+
log_k -5.2
delta_h 11.015 kcal
#(UO2)2(OH)2+2 597
2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+
log_k -5.62
delta_h 10.23 kcal
#(UO2)3(OH)5+ 598
3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+
log_k -15.55
delta_h 25.075 kcal
#UO2CO3 603
UO2+2 + CO3-2 = UO2CO3
log_k 9.63
delta_h 1.2 kcal
#UO2(CO3)2-2 604
UO2+2 + 2CO3-2 = UO2(CO3)2-2
log_k 17.0
delta_h 4.42 kcal
#UO2(CO3)3-4 605
UO2+2 + 3CO3-2 = UO2(CO3)3-4
log_k 21.63
delta_h -9.13 kcal
#UO2F+ 607
UO2+2 + F- = UO2F+
log_k 5.09
delta_h 0.41 kcal
#UO2F2 608
UO2+2 + 2F- = UO2F2
log_k 8.62
delta_h 0.5 kcal
#UO2F3- 609
UO2+2 + 3F- = UO2F3-
log_k 10.9
delta_h 0.56 kcal
#UO2F4-2 610
UO2+2 + 4F- = UO2F4-2
log_k 11.7
delta_h 0.07 kcal
#UO2Cl+ 611
UO2+2 + Cl- = UO2Cl+
log_k 0.17
delta_h 1.9 kcal
#UO2SO4 612
UO2+2 + SO4-2 = UO2SO4
log_k 3.15
delta_h 4.7 kcal
#UO2(SO4)2-2 613
UO2+2 + 2SO4-2 = UO2(SO4)2-2
log_k 4.14
delta_h 8.4 kcal
#UO2HPO4 614
UO2+2 + PO4-3 + H+ = UO2HPO4
log_k 20.21
delta_h -2.1 kcal
#UO2(HPO4)2-2 615
UO2+2 + 2PO4-3 + 2H+ = UO2(HPO4)2-2
log_k 43.441
delta_h -11.8 kcal
#UO2H2PO4+ 616
UO2+2 + PO4-3 + 2H+ = UO2H2PO4+
log_k 22.87
delta_h -3.7 kcal
#UO2H2PO4)2 617
UO2+2 + 2PO4-3 + 4H+ = UO2(H2PO4)2
log_k 44.38
delta_h -16.5 kcal
#UO2H2PO4)3- 618
UO2+2 + 3PO4-3 + 6H+ = UO2(H2PO4)3-
log_k 66.245
delta_h -28.6 kcal
#UBr+3 633
U+4 + Br- = UBr+3
log_k 1.5
#UI+3 634
U+4 + I- = UI+3
log_k 1.3
#UNO3+3 635
U+4 + NO3- = UNO3+3
log_k 1.47
#U(NO3)2+2 636
U+4 + 2NO3- = U(NO3)2+2
log_k 2.3
#UO2(OH)3- 638
UO2+2 + 3H2O = UO2(OH)3- + 3H+
log_k -19.2
#UO2(OH)4-2 639
UO2+2 + 4H2O = UO2(OH)4-2 + 4H+
log_k -33.0
#(UO2)2OH+3 640
2UO2+2 + H2O = (UO2)2OH+3 + H+
log_k -2.7
#(UO2)3(OH)4+2 641
3UO2+2 + 4H2O = (UO2)3(OH)4+2 + 4H+
log_k -11.9
#(UO2)3(OH)7- 642
3UO2+2 + 7H2O = (UO2)3(OH)7- + 7H+
log_k -31.0
#(UO2)4(OH)7+ 643
4UO2+2 + 7H2O = (UO2)4(OH)7+ + 7H+
log_k -21.9
#UO2Cl2 644
UO2+2 + 2Cl- = UO2Cl2
log_k -1.1
delta_h 3.6 kcal
#UO2Br+ 645
UO2+2 + Br- = UO2Br+
log_k 0.22
#UO2NO3+ 646
UO2+2 + NO3- = UO2NO3+
log_k 0.3
#UO2H3PO4+2 647
UO2+2 + PO4-3 + 3H+ = UO2H3PO4+2
log_k 22.813
#(UO2)3(CO3)6-6 648
3UO2+2 + 6CO3-2 = (UO2)3(CO3)6-6
log_k 54.0
#UO2PO4- 649
UO2+2 + PO4-3 = UO2PO4-
log_k 13.69
#UO2(CO3)3-5 650
# UO2+2 + 3CO3-2 + e- = UO2(CO3)3-5
# log_k 8.920
UO2+ + 3CO3-2 = UO2(CO3)3-5
log_k 7.43
delta_h 3.33 kcal
PHASES
H2O(g)
H2O = H2O
log_k 1.51
delta_h -44.03 kJ
# Stumm and Morgan, from NBS and Robie, Hemmingway, and Fischer (1978)
Siderite(d)(3) 9
FeCO3 = Fe+2 + CO3-2
log_k -10.45
Magnesite 10
MgCO3 = Mg+2 + CO3-2
log_k -8.029
delta_h -6.169 kcal
Dolomite(d) 11
CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2
log_k -16.54
delta_h -11.09 kcal
Calcite 12
CaCO3 = Ca+2 + CO3-2
log_k -8.48
delta_h -2.297 kcal
-analytical -171.9065 -0.077993 2839.319 71.595 0.0
Anhydrite 17
CaSO4 = Ca+2 + SO4-2
log_k -4.36
delta_h -1.71 kcal
-analytical 197.52 0.0 -8669.8 -69.835 0.0
Gypsum 18
CaSO4:2H2O = Ca+2 + SO4-2 + 2H2O
log_k -4.58
delta_h -0.109 kcal
-analytical 68.2401 0.0 -3221.51 -25.0627 0.0
Brucite 19
Mg(OH)2 + 2H+ = Mg+2 + 2H2O
log_k 16.84
delta_h -27.1 kcal
Chrysotile 20
Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + H2O
log_k 32.2
delta_h -46.8 kcal
-analytical 13.248 0.0 10217.1 -6.1894 0.0
Aragonite 21
CaCO3 = Ca+2 + CO3-2
log_k -8.336
delta_h -2.589 kcal
-analytical -171.9773 -0.077993 2903.293 71.595 0.0
Forsterite 27
Mg2SiO4 + 4H+ = 2Mg+2 + H4SiO4
log_k 28.306
delta_h -48.578 kcal
Diopside 28
CaMgSi2O6 + 4H+ + 2H2O = Ca+2 + Mg+2 + 2H4SiO4
log_k 19.894
delta_h -32.348 kcal
Clinoenstatite 29
MgSiO3 + 2H+ + H2O = Mg+2 + H4SiO4
log_k 11.342
delta_h -20.049 kcal
Tremolite 31
Ca2Mg5Si8O22(OH)2+14H+ +8H2O = 2Ca+2 +5Mg+2 +8H4SiO4
log_k 56.574
delta_h -96.853 kcal
Sepiolite 36
Mg2Si3O7.5OH:3H2O+0.5H2O+4H+ = 2Mg+2 +3H4SiO4
log_k 15.76
delta_h -10.7 kcal
Talc 37
Mg3Si4O10(OH)2+4H2O+6H+=3Mg+2 +4H4SiO4
log_k 21.399
delta_h -46.352 kcal
Hydromagnesite 38
Mg5(CO3)4(OH)2:4H2O + 2H+ = 5Mg+2 + 4CO3-2 + 6H2O
log_k -8.762
delta_h -52.244 kcal
Adularia 39
KAlSi3O8 + 8H2O = K+ + Al(OH)4- + 3H4SiO4
log_k -20.573
delta_h 30.82 kcal
Albite 40
NaAlSi3O8 + 8H2O = Na+ + Al(OH)4- + 3H4SiO4
log_k -18.002
delta_h 25.896 kcal
Anorthite 41
CaAl2Si2O8 + 8H2O = Ca+2 + 2Al(OH)4- + 2H4SiO4
log_k -19.714
delta_h 11.58 kcal
Analcime 42
NaAlSi2O6:H2O + 5H2O = Na+ + Al(OH)4- + 2H4SiO4
log_k -12.701
delta_h 18.206 kcal
Kmica 43
KAl3Si3O10(OH)2+10H+=K+ +3Al+3 +3H4SiO4
log_k 12.703
delta_h -59.376 kcal
Phlogopite 44
KMg3AlSi3O10(OH)2 + 10H+ = K+ + 3Mg+2 + Al+3 + 3H4SiO4
log_k 43.3
delta_h -42.30 kcal
Illite 45
K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ +0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+
log_k -40.267
delta_h 54.684 kcal
Kaolinite 46
Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O
log_k 7.435
delta_h -35.3 kcal
Halloysite 47
Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O
log_k 12.498
delta_h -39.920 kcal
Beidellite 48
(NaKMg0.5)0.11Al2.33Si3.67O10(OH)2 + 12H2O = 0.11Na+ + 0.11K+ + 0.055Mg+2 + 2.33Al(OH)4- + 3.67H4SiO4 + 2H+
log_k -45.272
delta_h 60.355 kcal
Chlorite14A 49
Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O
log_k 68.38
delta_h -151.494 kcal
Alunite 50
KAl3(SO4)2(OH)6 + 6H+ = K+ + 3Al+3 + 2SO4-2 + 6H2O
log_k -1.4
delta_h -50.25 kcal
Gibbsite 51
Al(OH)3 + 3H+ = Al+3 + 3H2O
log_k 8.11
delta_h -22.8 kcal
Boehmite 52
AlOOH + 3H+ = Al+3 + 2H2O
log_k 8.584
delta_h -28.181 kcal
Pyrophyllite 53
Al2Si4O10(OH)2 + 12H2O = 2Al(OH)4- + 4H4SiO4 + 2H+
log_k -48.314
Phillipsite 54
Na0.5K0.5AlSi3O8:H2O + 7H2O = 0.5Na+ +0.5K+ + Al(OH)4- + 3H4SiO4
log_k -19.874
Nahcolite 58
NaHCO3 = Na+ + HCO3-
log_k -0.548
delta_h 3.720 kcal
Trona 59
NaHCO3:Na2CO3:2H2O = 2H2O + 3Na+ + CO3-2 + HCO3-
log_k -0.795
delta_h -18.0 kcal
Natron 60
Na2CO3:10H2O = 2Na+ + CO3-2 + 10H2O
log_k -1.311
delta_h 15.745 kcal
Thermonatrite 61
Na2CO3:H2O = 2Na+ + CO3-2 + H2O
log_k 0.125
delta_h -2.802 kcal
Fluorite 62
CaF2 = Ca+2 + 2F-
log_k -10.6
delta_h 4.69 kcal
-analytical 66.348 0.0 -4298.2 -25.271 0.0
Montmorillonite-Ca 63
Ca0.165Al2.33Si3.67O10(OH)2 + 12H2O = 0.165Ca+2 + 2.33Al(OH)4- + 3.67H4SiO4 + 2H+
log_k -45.027
delta_h 58.373 kcal
Halite 64
NaCl = Na+ + Cl-
log_k 1.582
delta_h 0.918 kcal
Thenardite 65
Na2SO4 = 2Na+ + SO4-2
log_k -0.179
delta_h -0.572 kcal
Mirabilite 66
Na2SO4:10H2O = 2Na+ + SO4-2 + 10H2O
log_k -1.114
delta_h 18.987 kcal
Mackinawite 67
FeS + H+ = Fe+2 + HS-
log_k -4.648
Siderite 94
FeCO3 = Fe+2 + CO3-2
log_k -10.89
delta_h -2.48 kcal
Hydroxyapatite 95
Ca5(PO4)3OH + 4H+ = 5Ca+2 + 3HPO4-2 + H2O
log_k -3.421
delta_h -36.155 kcal
Fluorapatite 96
Ca5(PO4)3F + 3H+ = 5Ca+2 + 3HPO4-2 + F-
log_k -17.6
delta_h -20.070 kcal
Chalcedony 97
SiO2 + 2H2O = H4SiO4
log_k -3.55
delta_h 4.72 kcal
-analytical -0.09 0.0 -1032.0 0.0 0.0
Magadiite 98
NaSi7O13(OH)3:3H2O + H+ + 9H2O = Na+ + 7H4SiO4
log_k -14.3
Cristobalite 99
SiO2 + 2H2O = H4SiO4
log_k -3.587
delta_h 5.5 kcal
Silicagel 100
SiO2 + 2H2O = H4SiO4
log_k -3.018
delta_h 4.440 kcal
Quartz 101
SiO2 + 2H2O = H4SiO4
log_k -3.98
delta_h 5.99 kcal
-analytical 0.41 0.0 -1309.0 0.0 0.0
Vivianite 106
Fe3(PO4)2:8H2O = 3Fe+2 + 2PO4-3 + 8H2O
log_k -36.0
Magnetite 107
Fe3O4 + 8H+ = 2Fe+3 + Fe+2 + 4H2O
log_k 3.737
delta_h -50.460 kcal
Hematite 108
Fe2O3 + 6H+ = 2Fe+3 + 3H2O
log_k -4.008
delta_h -30.845 kcal
Maghemite 109
Fe2O3 + 6H+ = 2Fe+3 + 3H2O
log_k 6.386
Goethite 110
FeOOH + 3H+ = Fe+3 + 2H2O
log_k -1.0
delta_h -14.48 kcal
Greenalite 111
Fe3Si2O5(OH)4 + 6H+ = 3Fe+2 + 2 H4SiO4 + H2O
log_k 20.810
Fe(OH)3(a) 112
Fe(OH)3 + 3H+ = Fe+3 + 3H2O
log_k 4.891
Annite 113
KFe3AlSi3O10(OH)2 + 10H2O = K+ + 3Fe+2 + Al(OH)4- + 3H4SiO4 + 6OH-
log_k -85.645
delta_h 62.480 kcal
Pyrite 114
FeS2 + 2H+ + 2e- = Fe+2 + 2HS-
log_k -18.479
delta_h 11.3 kcal
Montmorillonite-BelleFourche 115
(HNaK)0.09Mg0.29Fe0.24Al1.57Si3.93O10(OH)2 + 10H2O = 0.09H+ + 0.09Na+ + 0.09K+ + 0.29Mg+2 + 0.24Fe+3 + 1.57Al(OH)4- + 3.93H4SiO4
log_k -34.913
Montmorillonite-Aberdeen 116
(HNaK)0.14Mg0.45Fe0.33Al1.47Si3.82O10(OH)2 + 9.16H2O + 0.84H+ = 0.14H+ + 0.14Na+ + 0.14K+ + 0.45Mg+2 + 0.33Fe+3 + 1.47Al(OH)4- + 3.82H4SiO4
log_k -29.688
Huntite 117
CaMg3(CO3)4 = 3Mg+2 + Ca+2 + 4CO3-2
log_k -29.968
delta_h -25.760 kcal
Greigite 118
Fe3S4 + 4H+ = 2Fe+3 + Fe+2 + 4HS-
log_k -45.035
FeS(ppt) 119
FeS + H+ = Fe+2 + HS-
log_k -3.915
Chlorite7A 125
Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 +3H4SiO4 + 6H2O
log_k 71.752
delta_h -155.261 kcal
Laumontite 128
CaAl2Si4O12:4H2O + 8H2O = Ca+2 + 2Al(OH)4- + 4H4SiO4
log_k -30.960
delta_h 39.610 kcal
Jarosite(ss) 133
(K0.77Na0.03H0.2)Fe3(SO4)2(OH)6 + 5.8H+ = 0.77K+ + 0.03Na+ + 3Fe+3 + 2SO4-2 + 6H2O
log_k -9.83 # WATEQ4F, Alpers and others, 1989
Mn2(SO4)3 134
Mn2(SO4)3 = 2Mn+3 + 3SO4-2
log_k -5.711
delta_h -39.060 kcal
Al(OH)3(a) 140
Al(OH)3 + 3H+ = Al+3 + 3H2O
log_k 10.8
delta_h -26.5 kcal
Prehnite 141
Ca2Al2Si3O10(OH)2 + 8H2O + 2H+ = 2Ca+2 + 2Al(OH)4- + 3H4SiO4
log_k -11.695
delta_h 10.390 kcal
Strontianite 142
SrCO3 = Sr+2 + CO3-2
log_k -9.271
delta_h -0.4 kcal
-analytical 155.0305 0.0 -7239.594 -56.58638 0.0
Celestite 143
SrSO4 = Sr+2 + SO4-2
log_k -6.63
delta_h -1.037 kcal
-analytical -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.
Barite 144
BaSO4 = Ba+2 + SO4-2
log_k -9.97
delta_h 6.35 kcal
-analytical 136.035 0.0 -7680.41 -48.595 0.0
Witherite 145
BaCO3 = Ba+2 + CO3-2
log_k -8.562
delta_h 0.703 kcal
-analytical 607.642 0.121098 -20011.25 -236.4948 0.0
Strengite 146
FePO4:2H2O = Fe+3 + PO4-3 + 2H2O
log_k -26.4
delta_h -2.030 kcal
Leonhardite 147
Ca2Al4Si8O24:7H2O + 17H2O = 2Ca+2 + 4Al(OH)4- + 8H4SiO4
log_k -69.756
delta_h 90.070 kcal
Nesquehonite 149
MgCO3:3H2O = Mg+2 + CO3-2 + 3H2O
log_k -5.621
delta_h -5.789 kcal
Artinite 150
MgCO3:Mg(OH)2:3H2O + 2H+ = 2Mg+2 + CO3-2 + 5H2O
log_k 9.6
delta_h -28.742 kcal
Sepiolite(d) 153
Mg2Si3O7.5OH:3H2O+0.5H2O+4H+=2Mg+2 +3H4SiO4
log_k 18.66
Diaspore 154
AlOOH + 3H+ = Al+3 + 2H2O
log_k 6.879
delta_h -24.681 kcal
Wairakite 155
CaAl2Si4O12:2H2O + 10H2O = Ca+2 + 2Al(OH)4- + 4H4SiO4
log_k -26.708
delta_h 26.140 kcal
Fe(OH)2.7Cl.3 181
Fe(OH)2.7Cl0.3 + 2.7H+ = Fe+3 + 2.7H2O + 0.3 Cl-
log_k -3.040
MnSO4 182
MnSO4 = Mn+2 + SO4-2
log_k 2.669
delta_h -15.480 kcal
Pyrolusite 183
MnO2 + 4H+ + 2e- = Mn+2 + 2H2O
log_k 41.38
delta_h -65.11 kcal
Birnessite 184
MnO2 + 4H+ + 2e- = Mn+2 + 2H2O
log_k 43.601
Nsutite 185
MnO2 + 4H+ + 2e- = Mn+2 + 2H2O
log_k 42.564
Bixbyite 186
Mn2O3 + 6H+ = 2Mn+3 + 3H2O
log_k -0.611
delta_h -15.245 kcal
Hausmannite 187
Mn3O4 + 8H+ + 2e- = 3Mn+2 + 4H2O
log_k 61.03
delta_h -100.64 kcal
Pyrochroite 188
Mn(OH)2 + 2H+ = Mn+2 + 2H2O
log_k 15.2
Manganite 189
MnOOH + 3H+ + e- = Mn+2 + 2H2O
log_k 25.340
Rhodochrosite(d) 190
MnCO3 = Mn+2 + CO3-2
log_k -10.390
MnCl2:4H2O 191
MnCl2:4H2O = Mn+2 + 2Cl- + 4H2O
log_k 2.710
delta_h 17.380 kcal
MnS(Green) 192
MnS + H+ = Mn+2 + HS-
log_k 3.8
delta_h -5.790 kcal
Mn3(PO4)2 193
Mn3(PO4)2 = 3Mn+2 + 2PO4-3
log_k -23.827
delta_h 2.120 kcal
MnHPO4 194
MnHPO4 = Mn+2 + HPO4-2
log_k -12.947
Jarosite-Na 204
NaFe3(SO4)2(OH)6 + 6H+ = Na+ + 3Fe+3 + 2SO4-2 + 6H2O
log_k -5.280
delta_h -36.180 kcal
Jarosite-K 205
KFe3(SO4)2(OH)6 + 6H+ = K+ + 3Fe+3 + 2SO4-2 + 6H2O
log_k -9.21
delta_h -31.28 kcal
CuMetal 223
Cu = Cu+ + e-
log_k -8.760
delta_h 17.130 kcal
Nantokite 224
CuCl = Cu+ + Cl-
log_k -6.760
delta_h 9.980 kcal
CuF 225
CuF = Cu+ + F-
log_k 7.080
delta_h -12.370 kcal
Cuprite 226
Cu2O + 2H+ = 2Cu+ + H2O
log_k -1.550
delta_h 6.245 kcal
Chalcocite 227
Cu2S + H+ = 2Cu+ + HS-
log_k -34.619
delta_h 49.350 kcal
Cu2SO4 228
Cu2SO4 = 2Cu+ + SO4-2
log_k -1.950
delta_h -4.560 kcal
CuprousFerrite 229
CuFeO2 + 4H+ = Cu+ + Fe+3 + 2H2O
log_k -8.920
delta_h -3.8 kcal
Melanothallite 230
CuCl2 = Cu+2 + 2Cl-
log_k 3.730
delta_h -12.320 kcal
CuCO3 231
CuCO3 = Cu+2 + CO3-2
log_k -9.630
CuF2 232
CuF2 = Cu+2 + 2F-
log_k -0.620
delta_h -13.320 kcal
CuF2:2H2O 233
CuF2:2H2O = Cu+2 + 2F- + 2H2O
log_k -4.550
delta_h -3.650 kcal
Cu(OH)2 234
Cu(OH)2 + 2H+ = Cu+2 + 2H2O
log_k 8.640
delta_h -15.250 kcal
Malachite 235
Cu2(OH)2CO3 + 3H+ = 2Cu+2 + 2H2O + HCO3-
log_k 5.150
delta_h -19.760 kcal
Azurite 236
Cu3(OH)2(CO3)2 + 4H+ = 3Cu+2 + 2H2O + 2HCO3-
log_k 3.750
delta_h -30.870 kcal
Atacamite 237
Cu2(OH)3Cl + 3H+ = 2Cu+2 + 3H2O + Cl-
log_k 7.340
delta_h -18.690 kcal
Cu2(OH)3NO3 238
Cu2(OH)3NO3 + 3H+ = 2Cu+2 + 3H2O + NO3-
log_k 9.240
delta_h -17.350 kcal
Antlerite 239
Cu3(OH)4SO4 + 4H+ = 3Cu+2 + 4H2O + SO4-2
log_k 8.290
Brochantite 240
Cu4(OH)6SO4 + 6H+ = 4Cu+2 + 6H2O + SO4-2
log_k 15.340
Langite 241
Cu4(OH)6SO4:H2O + 6H+ = 4Cu+2 + 7H2O + SO4-2
log_k 16.790
delta_h -39.610 kcal
Tenorite 242
CuO + 2H+ = Cu+2 + H2O
log_k 7.620
delta_h -15.240 kcal
CuOCuSO4 243
CuO:CuSO4 + 2H+ = 2Cu+2 + H2O + SO4-2
log_k 11.530
delta_h -35.575 kcal
Cu3(PO4)2 244
Cu3(PO4)2 = 3Cu+2 + 2PO4-3
log_k -36.850
Cu3(PO4)2:3H2O 245
Cu3(PO4)2:3H2O = 3Cu+2 + 2PO4-3 + 3H2O
log_k -35.120
Covellite 246
CuS + H+ = Cu+2 + HS-
log_k -22.270
delta_h 24.010 kcal
CuSO4 247
CuSO4 = Cu+2 + SO4-2
log_k 3.010
delta_h -18.140 kcal
Chalcanthite 248
CuSO4:5H2O = Cu+2 + SO4-2 + 5H2O
log_k -2.640
delta_h 1.440 kcal
CupricFerrite 249
CuFe2O4 + 8H+ = Cu+2 + 2Fe+3 + 4H2O
log_k 5.880
delta_h -38.690 kcal
Chalcopyrite 250
CuFeS2 + 2H+ = Cu+2 + Fe+2 + 2HS-
log_k -35.270
delta_h 35.480 kcal
ZnMetal 265
Zn = Zn+2 + 2e-
log_k 25.757
delta_h -36.780 kcal
Zn(BO2)2 266
Zn(BO2)2 + 2H2O + 2H+ = Zn+2 + 2H3BO3
log_k 8.290
ZnCl2 267
ZnCl2 = Zn+2 + 2Cl-
log_k 7.030
delta_h -17.480 kcal
Smithsonite 268
ZnCO3 = Zn+2 + CO3-2
log_k -10.0
delta_h -4.36 kcal
ZnCO3:H2O 269
ZnCO3:H2O = Zn+2 + CO3-2 + H2O
log_k -10.260
ZnF2 270
ZnF2 = Zn+2 + 2F-
log_k -1.520
delta_h -13.080 kcal
Zn(OH)2-a 271
Zn(OH)2 + 2H+ = Zn+2 + 2H2O
log_k 12.450
Zn(OH)2-c 272
Zn(OH)2 + 2H+ = Zn+2 + 2H2O
log_k 12.2
Zn(OH)2-b 273
Zn(OH)2 + 2H+ = Zn+2 + 2H2O
log_k 11.750
Zn(OH)2-g 274
Zn(OH)2 + 2H+ = Zn+2 + 2H2O
log_k 11.710
Zn(OH)2-e 275
Zn(OH)2 + 2H+ = Zn+2 + 2H2O
log_k 11.5
Zn2(OH)3Cl 276
Zn2(OH)3Cl + 3H+= 2Zn+2 + 3H2O + Cl-
log_k 15.2
Zn5(OH)8Cl2 277
Zn5(OH)8Cl2 + 8H+ = 5Zn+2 + 8H2O + 2Cl-
log_k 38.5
Zn2(OH)2SO4 278
Zn2(OH)2SO4 + 2H+ = 2Zn+2 + 2H2O + SO4-2
log_k 7.5
Zn4(OH)6SO4 279
Zn4(OH)6SO4 + 6H+ = 4Zn+2 + 6H2O + SO4-2
log_k 28.4
Zn(NO3)2:6H2O 280
Zn(NO3)2:6H2O = Zn+2 + 2NO3- + 6H2O
log_k 3.440
delta_h 5.510 kcal
ZnO(a) 281
ZnO + 2H+ = Zn+2 + H2O
log_k 11.310
Zincite(c) 282
ZnO + 2H+ = Zn+2 + H2O
log_k 11.140
delta_h -21.860 kcal
Zn3O(SO4)2 283
ZnO:2ZnSO4 + 2H+ = 3Zn+2 + 2SO4-2 + H2O
log_k 19.020
delta_h -62.0 kcal
Zn3(PO4)2:4w 284
Zn3(PO4)2:4H2O = 3Zn+2 + 2PO4-3 + 4H2O
log_k -32.040
ZnS(a) 285
ZnS + H+ = Zn+2 + HS-
log_k -9.052
delta_h 3.670 kcal
Sphalerite 286
ZnS + H+ = Zn+2 + HS-
log_k -11.618
delta_h 8.25 kcal
Wurtzite 287
ZnS + H+ = Zn+2 + HS-
log_k -9.682
delta_h 5.060 kcal
ZnSiO3 288
ZnSiO3 + 2H+ + H2O = Zn+2 + H4SiO4
log_k 2.930
delta_h -18.270 kcal
Willemite 289
Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4
log_k 15.33
delta_h -33.37 kcal
Zincosite 290
ZnSO4 = Zn+2 + SO4-2
log_k 3.010
delta_h -19.2 kcal
ZnSO4:H2O 291
ZnSO4:H2O = Zn+2 + SO4-2 + H2O
log_k -0.570
delta_h -10.640 kcal
Bianchite 292
ZnSO4:6H2O = Zn+2 + SO4-2 + 6H2O
log_k -1.765
delta_h -0.160 kcal
Goslarite 293
ZnSO4:7H2O = Zn+2 + SO4-2 + 7H2O
log_k -1.960
delta_h 3.3 kcal
CdMetal 312
Cd = Cd+2 + 2e-
log_k 13.490
delta_h -18.0 kcal
Cd(gamma) 313
Cd = Cd+2 + 2e-
log_k 13.590
delta_h -18.140 kcal
Cd(BO2)2 314
Cd(BO2)2 + 2H2O + 2H+ = Cd+2 + 2H3BO3
log_k 9.840
Otavite 315
CdCO3 = Cd+2 + CO3-2
log_k -12.1
delta_h -0.019 kcal
CdCl2 316
CdCl2 = Cd+2 + 2Cl-
log_k -0.68
delta_h -4.47 kcal
CdCl2:H2O 317
CdCl2:H2O = Cd+2 + 2Cl- + H2O
log_k -1.71
delta_h -1.82 kcal
CdCl2:2.5H2O 318
CdCl2:2.5H2O = Cd+2 + 2Cl- + 2.5H2O
log_k -1.940
delta_h 1.710 kcal
CdF2 319
CdF2 = Cd+2 + 2F-
log_k -2.980
delta_h -9.720 kcal
Cd(OH)2(a) 320
Cd(OH)2 + 2H+ = Cd+2 + 2H2O
log_k 13.730
delta_h -20.770 kcal
Cd(OH)2 321
Cd(OH)2 + 2H+ = Cd+2 + 2H2O
log_k 13.65
CdOHCl 322
CdOHCl + H+ = Cd+2 + H2O + Cl-
log_k 3.520
delta_h -7.407 kcal
Cd3(OH)4SO4 323
Cd3(OH)4SO4 + 4H+ = 3Cd+2 + 4H2O + SO4-2
log_k 22.560
Cd3(OH)2(SO4)2 324
Cd3(OH)2(SO4)2 + 2H+ = 3Cd+2 + 2H2O + 2SO4-2
log_k 6.710
Cd4(OH)6SO4 325
Cd4(OH)6SO4 + 6H+ = 4Cd+2 + 6H2O + SO4-2
log_k 28.4
Monteponite 326
CdO + 2H+ = Cd+2 + H2O
log_k 13.770
delta_h -24.760 kcal
Cd3(PO4)2 327
Cd3(PO4)2 = 3Cd+2 + 2PO4-3
log_k -32.6
CdSiO3 328
CdSiO3 + H2O + 2H+ = 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
CdSO4:H2O 330
CdSO4:H2O = Cd+2 + SO4-2 + H2O
log_k -1.657
delta_h -7.520 kcal
CdSO4:2.7H2O 331
CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67H2O
log_k -1.873
delta_h -4.3 kcal
Greenockite 332
CdS + H+ = Cd+2 + HS-
log_k -15.930
delta_h 16.360 kcal
JarositeH 337
(H3O)Fe3(SO4)2(OH)6 + 5H+ = 3Fe+3 + 2SO4-2 + 7H2O
log_k -5.390
delta_h -55.150 kcal
AlumK 338
KAl(SO4)2:12H2O = K+ + Al+3 + 2SO4-2 + 12H2O
log_k -5.170
delta_h 7.220 kcal
Melanterite 339
FeSO4:7H2O = Fe+2 + SO4-2 + 7H2O
log_k -2.209
delta_h 4.91 kcal
-analytical 1.447 -0.004153 0.0 0.0 -214949.0
Epsomite 340
MgSO4:7H2O = Mg+2 + SO4-2 + 7H2O
log_k -2.140
delta_h 2.820 kcal
PbMetal 360
Pb = Pb+2 + 2e-
log_k 4.270
delta_h 0.4 kcal
Pb(BO2)2 361
Pb(BO2)2 + 2H2O + 2H+ = Pb+2 + 2H3BO3
log_k 7.610
delta_h -5.8 kcal
Cotunnite 362
PbCl2 = Pb+2 + 2Cl-
log_k -4.770
delta_h 5.6 kcal
Matlockite 363
PbClF = Pb+2 + Cl- + F-
log_k -9.430
delta_h 7.950 kcal
Phosgenite 364
PbCl2:PbCO3 = 2Pb+2 + 2Cl- + CO3-2
log_k -19.810
Cerrusite 365
PbCO3 = Pb+2 + CO3-2
log_k -13.13
delta_h 4.86 kcal
PbF2 366
PbF2 = Pb+2 + 2F-
log_k -7.440
delta_h -0.7 kcal
Massicot 367
PbO + 2H+ = Pb+2 + H2O
log_k 12.910
delta_h -16.780 kcal
Litharge 368
PbO + 2H+ = Pb+2 + H2O
log_k 12.720
delta_h -16.380 kcal
PbO:0.3H2O 369
PbO:0.33H2O + 2H+ = Pb+2 + 1.33H2O
log_k 12.980
Pb2OCO3 370
PbO:PbCO3 + 2H+ = 2Pb+2 + CO3-2 + H2O
log_k -0.5
delta_h -11.460 kcal
Larnakite 371
PbO:PbSO4 + 2H+ = 2Pb+2 + SO4-2 + H2O
log_k -0.280
delta_h -6.440 kcal
Pb3O2SO4 372
PbSO4:2PbO + 4H+ = 3Pb+2 + SO4-2 + 2H2O
log_k 10.4
delta_h -20.750 kcal
Pb4O3SO4 373
PbSO4:3PbO + 6H+ = 4Pb+2 + SO4-2 + 3H2O
log_k 22.1
delta_h -35.070 kcal
PbHPO4 374
PbHPO4 = Pb+2 + HPO4-2
log_k -11.460
delta_h 7.040 kcal
Pb3(PO4)2 375
Pb3(PO4)2 + 2H+ = 3Pb+2 + 2HPO4-2
log_k -19.670
delta_h -1.670 kcal
Clpyromorphite 376
Pb5(PO4)3Cl = 5Pb+2 + 3PO4-3 + Cl-
log_k -84.430
Hxypyromorphite 377
Pb5(PO4)3OH + H+ = 5Pb+2 + 3PO4-3 + H2O
log_k -62.790
Pb3O2CO3 378
PbCO3:2PbO + 4H+ = 3Pb+2 + CO3-2 + 2H2O
log_k 11.020
delta_h -26.430 kcal
Plumbogummite 379
PbAl3(PO4)2(OH)5:H2O + 5H+ = Pb+2 + 3Al+3 + 2PO4-3 + 6H2O
log_k -32.790
Hinsdalite 380
PbAl3PO4SO4(OH)6 + 6H+ = Pb+2 + 3Al+3 + PO4-3 + SO4-2 + 6H2O
log_k -2.5
Tsumebite 381
Pb2CuPO4(OH)3:3H2O + 3H+ = 2Pb+2 + Cu+2 + PO4-3 + 6H2O
log_k -9.790
PbSiO3 382
PbSiO3 + H2O + 2H+ = Pb+2 + H4SiO4
log_k 7.320
delta_h -9.260 kcal
Pb2SiO4 383
Pb2SiO4 + 4H+ = 2Pb+2 + H4SiO4
log_k 19.760
delta_h -26.0 kcal
Anglesite 384
PbSO4 = Pb+2 + SO4-2
log_k -7.79
delta_h 2.15 kcal
Galena 385
PbS + H+ = Pb+2 + HS-
log_k -12.780
delta_h 19.4 kcal
Plattnerite 386
PbO2 + 4H+ + 2e- = Pb+2 + 2H2O
log_k 49.3
delta_h -70.730 kcal
Pb2O3 387
Pb2O3 + 6H+ + 2e- = 2Pb+2 + 3H2O
log_k 61.040
Minium 388
Pb3O4 + 8H+ + 2e- = 3Pb+2 + 4H2O
log_k 73.690
delta_h -102.760 kcal
Pb(OH)2 389
Pb(OH)2 + 2H+ = Pb+2 + 2H2O
log_k 8.15
delta_h -13.99 kcal
Laurionite 390
PbOHCl + H+ = Pb+2 + Cl- + H2O
log_k 0.623
Pb2(OH)3Cl 391
Pb2(OH)3Cl + 3H+ = 2Pb+2 + 3H2O + Cl-
log_k 8.793
Hydrocerrusite 392
Pb(OH)2:2PbCO3 + 2H+ = 3Pb+2 + 2CO3-2 + 2H2O
log_k -17.460
Pb2O(OH)2 393
PbO:Pb(OH)2 + 4H+ = 2Pb+2 + 3H2O
log_k 26.2
Pb4(OH)6SO4 394
Pb4(OH)6SO4 + 6H+ = 4Pb+2 + SO4-2 + 6H2O
log_k 21.1
SiO2(a) 395
SiO2 + 2H2O = H4SiO4
log_k -2.71
delta_h 3.34 kcal
-analytical -0.26 0.0 -731.0 0.0 0.0
FCO3Apatite 396
Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316Ca+2 + 0.36Na+ + 0.144Mg+2 + 4.8PO4-3 + 1.2CO3-2 + 2.48F-
log_k -114.4
delta_h 39.390 kcal
BaF2 398
BaF2 = Ba+2 + 2F-
log_k -5.760
delta_h 1.0 kcal
SrF2 399
SrF2 = Sr+2 + 2F-
log_k -8.540
delta_h 1.250 kcal
Dolomite 401
CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2
log_k -17.09
delta_h -9.436 kcal
Sulfur 402
S + 2e- = S-2
log_k -15.026
delta_h 7.9 kcal
NiCO3 410
NiCO3 = Ni+2 + CO3-2
log_k -6.840
delta_h -9.940 kcal
Ni(OH)2 411
Ni(OH)2 + 2H+ = Ni+2 + 2H2O
log_k 10.8
delta_h 30.450 kcal
Ni4(OH)6SO4 412
Ni4(OH)6SO4 + 6H+ = 4Ni+2 + SO4-2 + 6H2O
log_k 32.0
Bunsenite 413
NiO + 2H+ = Ni+2 + H2O
log_k 12.450
delta_h -23.920 kcal
Ni3(PO4)2 414
Ni3(PO4)2 = 3Ni+2 + 2PO4-3
log_k -31.3
Millerite 415
NiS + H+ = Ni+2 + HS-
log_k -8.042
delta_h 2.5 kcal
Retgersite 416
NiSO4:6H2O = Ni+2 + SO4-2 + 6H2O
log_k -2.040
delta_h 1.1 kcal
Morenosite 417
NiSO4:7H2O = Ni+2 + SO4-2 + 7H2O
log_k -2.360
delta_h 2.940 kcal
Ni2SiO4 418
Ni2SiO4 + 4H+ = 2Ni+2 + H4SiO4
log_k 14.540
delta_h -33.360 kcal
Fe3(OH)8 419
Fe3(OH)8 + 8H+ = 2Fe+3 + Fe+2 + 8H2O
log_k 20.222
Dioptase 420
CuSiO3:H2O + 2H+ = Cu+2 + H4SiO4
log_k 6.5
delta_h -8.960 kcal
AgMetal 437
Ag = Ag+ + e-
log_k -13.510
delta_h 25.234 kcal
Bromyrite 438
AgBr = Ag+ + Br-
log_k -12.270
delta_h 20.170 kcal
Cerargyrite 439
AgCl = Ag+ + Cl-
log_k -9.750
delta_h 15.652 kcal
Ag2CO3 440
Ag2CO3 = 2Ag+ + CO3-2
log_k -11.070
delta_h 9.530 kcal
AgF:4H2O 441
AgF:4H2O = Ag+ + F- + 4H2O
log_k 0.550
delta_h 4.270 kcal
Iodyrite 442
AgI = Ag+ + I-
log_k -16.070
delta_h 26.820 kcal
Ag2O 443
Ag2O + 2H+ = 2Ag+ + H2O
log_k 12.580
delta_h -10.430 kcal
Ag3PO4 444
Ag3PO4 = 3Ag+ + PO4-3
log_k -17.550
Acanthite 445
Ag2S + H+ = 2Ag+ + HS-
log_k -36.050
delta_h 53.3 kcal
Ag2SO4 446
Ag2SO4 = 2Ag+ + SO4-2
log_k -4.920
delta_h 4.250 kcal
CuBr 459
CuBr = Cu+ + Br-
log_k -8.210
delta_h 13.080 kcal
CuI 460
CuI = Cu+ + I-
log_k -11.890
delta_h 20.140 kcal
ZnBr2:2H2O 461
ZnBr2:2H2O = Zn+2 + 2Br- + 2H2O
log_k 5.210
delta_h -7.510 kcal
ZnI2 462
ZnI2 = Zn+2 + 2I-
log_k 7.230
delta_h -13.440 kcal
CdBr2:4H2O 463
CdBr2:4H2O = Cd+2 + 2Br- + 4H2O
log_k -2.420
delta_h 7.230 kcal
CdI2 464
CdI2 = Cd+2 + 2I-
log_k -3.610
delta_h 4.080 kcal
PbBr2 465
PbBr2 = Pb+2 + 2Br-
log_k -5.180
delta_h 8.1 kcal
PbBrF 466
PbBrF = Pb+2 + Br- + F-
log_k -8.490
PbI2 467
PbI2 = Pb+2 + 2I-
log_k -8.070
delta_h 15.160 kcal
Jurbanite 471
AlOHSO4 + H+ = Al+3 + SO4-2 + H2O
log_k -3.230
Basaluminite 472
Al4(OH)10SO4 + 10H+ = 4Al+3 + SO4-2 + 10H2O
log_k 22.7
As_native 557
As + 3H2O = H3AsO3 + 3H+ + 3e-
log_k -12.532
delta_h 115.131 kJ
As2O5(cr) 488
As2O5 + 3H2O = 2H3AsO4
log_k 8.228
delta_h -31.619 kJ
AlAsO4:2H2O 489
AlAsO4:2H2O = Al+3 + AsO4-3 + 2H2O
log_k -15.837
Ca3(AsO4)2:4w 490
Ca3(AsO4)2:4H2O = 3Ca+2 + 2AsO4-3 + 4H2O
log_k -18.905
Cu3(AsO4)2:6w 491
Cu3(AsO4)2:6H2O = 3Cu+2 + 2AsO4-3 + 6H2O
log_k -35.123
Scorodite 492
FeAsO4:2H2O = Fe+3 + AsO4-3 + 2H2O
log_k -20.249
Mn3(AsO4)2:8H2O 493
Mn3(AsO4)2:8H2O = 3Mn+2 + 2AsO4-3 + 8H2O
log_k -28.707
Ni3(AsO4)2:8H2O 494
Ni3(AsO4)2:8H2O = 3Ni+2 + 2AsO4-3 + 8H2O
log_k -25.511
Pb3(AsO4)2 495
Pb3(AsO4)2 = 3Pb+2 + 2AsO4-3
log_k -35.403
Zn3(AsO4)2:2.5w 496
Zn3(AsO4)2:2.5H2O = 3Zn+2 + 2AsO4-3 + 2.5H2O
log_k -27.546
Arsenolite 497
# As4O6 + 6H2O = 4H3AsO3
# log_k -2.801
# delta_h 14.330 kcal
As2O3 + 3H2O = 2H3AsO3
log_k -1.38
delta_h 30.041 kJ
Claudetite 498
# As4O6 + 6H2O = 4H3AsO3
# log_k -3.065
# delta_h 13.290 kcal
As2O3 + 3H2O = 2H3AsO3
log_k -1.34
delta_h 28.443 kJ
AsI3 499
AsI3 + 3H2O = H3AsO3 + 3I- + 3H+
log_k 4.155
delta_h 1.875 kcal
Orpiment 500
As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+
# log_k -60.971
# delta_h 82.890 kcal
log_k -46.3
delta_h 263.1 kJ
As2S3(am) 132
As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+
log_k -44.9
delta_h 244.2 kJ
Realgar 501
AsS + 3H2O = H3AsO3 + HS- + 2H+ + e-
# log_k -19.747
# delta_h 30.545 kcal
log_k -19.944
delta_h 129.2625 kJ
BlaubleiI 533
Cu0.9Cu0.2S + H+ = 0.9Cu+2 + 0.2Cu+ + HS-
log_k -24.162
BlaubleiII 534
Cu0.6Cu0.8S + H+ = 0.6Cu+2 + 0.8Cu+ + HS-
log_k -27.279
Anilite 535
Cu0.25Cu1.5S + H+ = 0.25Cu+2 + 1.5Cu+ + HS-
log_k -31.878
delta_h 43.535 kcal
Djurleite 536
Cu0.066Cu1.868S + H+ = 0.066Cu+2 + 1.868Cu+ + HS-
log_k -33.920
delta_h 47.881 kcal
Portlandite 539
Ca(OH)2 + 2H+ = Ca+2 + 2H2O
log_k 22.8
delta_h -31.0 kcal
Ba3(AsO4)2 541
Ba3(AsO4)2 = 3Ba+2 + 2AsO4-3
log_k -50.110
delta_h 9.5 kcal
Se(s) 550
Se + H+ + 2e- = HSe-
log_k -17.322
#SemetalSe4 551
# Se + 3H2O = SeO3-2 + 6H+ + 4e-
# log_k -59.836
FeSe2 552
FeSe2 + 2H+ + 2e- = Fe+2 + 2HSe-
log_k -18.580
SeO2 553
SeO2 + H2O = SeO3-2 + 2H+
log_k -8.380
CaSeO3 554
CaSeO3 = Ca+2 + SeO3-2
log_k -5.6
BaSeO3 555
BaSeO3 = Ba+2 + SeO3-2
log_k -6.390
Fe2(SeO3)3 556
Fe2(SeO3)3 = 2Fe+3 + 3SeO3-2
log_k -35.430
Rhodochrosite 564
MnCO3 = Mn+2 + CO3-2
log_k -11.13
delta_h -1.43 kcal
Na4UO2(CO3)3 571
Na4UO2(CO3)3 = 4Na+ + UO2+2 + 3CO3-2
log_k -16.290
Uraninite(c) 573
UO2 + 4H+ = U+4 + 2H2O
log_k -4.8
delta_h -18.610 kcal
UO2(a) 574
UO2 + 4H+ = U+4 + 2H2O
log_k 0.1
U4O9(c) 575
U4O9 + 18H+ + 2e- = 4U+4 + 9H2O
log_k -3.384
delta_h -101.235 kcal
U3O8(c) 576
U3O8 + 16H+ + 4e- = 3U+4 + 8H2O
log_k 20.530
delta_h -116.0 kcal
Coffinite 577
USiO4 + 4H+ = U+4 + H4SiO4
log_k -7.670
delta_h -11.6 kcal
UF4(c) 584
UF4 = U+4 + 4F-
log_k -18.606
delta_h -18.9 kcal
UF4:2.5H2O 585
UF4:2.5H2O = U+4 + 4F- + 2.5H2O
log_k -27.570
delta_h -0.588 kcal
U(OH)2SO4 591
U(OH)2SO4 + 2H+ = U+4 + SO4-2 + 2H2O
log_k -3.2
UO2HPO4:4H2O 592
UO2HPO4:4H2O = UO2+2 + HPO4-2 + 4H2O
log_k -11.850
U(HPO4)2:4H2O 593
U(HPO4)2:4H2O = U+4 + 2PO4-3 + 2H+ + 4H2O
log_k -55.3
delta_h 3.840 kcal
Ningyoite 594
CaU(PO4)2:2H2O = U+4 + Ca+2 + 2PO4-3 + 2H2O
log_k -53.906
delta_h -2.270 kcal
UO3(gamma) 599
UO3 + 2H+ = UO2+2 + H2O
log_k 7.719
delta_h -19.315 kcal
Gummite 600
UO3 + 2H+ = UO2+2 + H2O
log_k 10.403
delta_h -23.015 kcal
B-UO2(OH)2 601
UO2(OH)2 + 2H+ = UO2+2 + 2H2O
log_k 5.544
delta_h -13.730 kcal
Schoepite 602
UO2(OH)2:H2O + 2H+ = UO2+2 + 3H2O
log_k 5.404
delta_h -12.045 kcal
Rutherfordine 606
UO2CO3 = UO2+2 + CO3-2
log_k -14.450
delta_h -1.440 kcal
(UO2)3(PO4)2:4w 619
(UO2)3(PO4)2:4H2O = 3UO2+2 + 2PO4-3 + 4H2O
log_k -37.4
delta_h 41.5 kcal
H-Autunite 620
H2(UO2)2(PO4)2 = 2H+ + 2UO2+2 + 2PO4-3
log_k -47.931
delta_h -3.6 kcal
Na-Autunite 621
Na2(UO2)2(PO4)2 = 2Na+ + 2UO2+2 + 2PO4-3
log_k -47.409
delta_h -0.460 kcal
K-Autunite 622
K2(UO2)2(PO4)2 = 2K+ + 2UO2+2 + 2PO4-3
log_k -48.244
delta_h 5.860 kcal
Uramphite 623
(NH4)2(UO2)2(PO4)2 = 2NH4+ + 2UO2+2 + 2PO4-3
log_k -51.749
delta_h 9.7 kcal
Saleeite 624
Mg(UO2)2(PO4)2 = Mg+2 + 2UO2+2 + 2PO4-3
log_k -43.646
delta_h -20.180 kcal
Autunite 625
Ca(UO2)2(PO4)2 = Ca+2 + 2UO2+2 + 2PO4-3
log_k -43.927
delta_h -14.340 kcal
Sr-Autunite 626
Sr(UO2)2(PO4)2 = Sr+2 + 2UO2+2 + 2PO4-3
log_k -44.457
delta_h -13.050 kcal
Uranocircite 627
Ba(UO2)2(PO4)2 = Ba+2 + 2UO2+2 + 2PO4-3
log_k -44.631
delta_h -10.1 kcal
Bassetite 628
Fe(UO2)2(PO4)2 = Fe+2 + 2UO2+2 + 2PO4-3
log_k -44.485
delta_h -19.9 kcal
Torbernite 629
Cu(UO2)2(PO4)2 = Cu+2 + 2UO2+2 + 2PO4-3
log_k -45.279
delta_h -15.9 kcal
Przhevalskite 630
Pb(UO2)2(PO4)2 = Pb+2 + 2UO2+2 + 2PO4-3
log_k -44.365
delta_h -11.0 kcal
Uranophane 632
Ca(UO2)2(SiO3OH)2 + 6H+ = Ca+2 + 2UO2+2 + 2H4SiO4
log_k 17.489
CO2(g)
CO2 = CO2
log_k -1.468
delta_h -4.776 kcal
-analytical 108.3865 0.01985076 -6919.53 -40.45154 669365.0
O2(g)
O2 = O2
# log_k -2.960
# delta_h -1.844 kcal
# log K from llnl.dat Aug 23, 2005
log_k -2.8983
-analytic -7.5001e+000 7.8981e-003 0.0000e+000 0.0000e+000 2.0027e+005
H2(g)
H2 = H2
log_k -3.150
delta_h -1.759 kcal
N2(g)
N2 = N2
log_k -3.260
delta_h -1.358 kcal
H2S(g)
H2S = H2S
log_k -0.997
delta_h -4.570 kcal
CH4(g)
CH4 = CH4
log_k -2.860
delta_h -3.373 kcal
NH3(g)
NH3 = NH3
log_k 1.770
delta_h -8.170 kcal
EXCHANGE_MASTER_SPECIES
X X-
EXCHANGE_SPECIES
X- = X-
log_k 0.0
Na+ + X- = NaX
log_k 0.0
K+ + X- = KX
log_k 0.7
Li+ + X- = LiX
log_k -0.08
H+ + X- = HX
log_k 1.0
NH4+ + X- = NH4X
log_k 0.6
Ca+2 + 2X- = CaX2
log_k 0.8
Mg+2 + 2X- = MgX2
log_k 0.6
Sr+2 + 2X- = SrX2
log_k 0.91
Ba+2 + 2X- = BaX2
log_k 0.91
Mn+2 + 2X- = MnX2
log_k 0.52
Fe+2 + 2X- = FeX2
log_k 0.44
Cu+2 + 2X- = CuX2
log_k 0.6
Zn+2 + 2X- = ZnX2
log_k 0.8
Cd+2 + 2X- = CdX2
log_k 0.8
Pb+2 + 2X- = PbX2
log_k 1.05
Al+3 + 3X- = AlX3
log_k 0.67
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 0.0
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 0.0
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 + 2H+
log_k -17.60
# 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
#
# Silver
Hfo_sOH + Ag+ = Hfo_sOAg + H+
log_k -1.72
Hfo_wOH + Ag+ = Hfo_wOAg + H+
log_k -5.3 # table 10.5
# Nickel
Hfo_sOH + Ni+2 = Hfo_sONi+ + H+
log_k 0.37
Hfo_wOH + Ni+2 = Hfo_wONi+ + H+
log_k -2.5 # table 10.5
# 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
# Uranyl
Hfo_sOH + UO2+2 = Hfo_sOUO2+ + H+
log_k 5.2 # table 10.5
Hfo_wOH + UO2+2 = Hfo_wOUO2+ + H+
log_k 2.8 # table 10.5
# Iron
# Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
# log_k 0.7 # LFER using table 10.5
# Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
# log_k -2.5 # LFER using table 10.5
# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm.
Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
log_k -0.95
# 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 + 2H+
log_k -11.55
###############################################
# ANIONS #
###############################################
#
# Anions from table 10.6
#
# Phosphate
Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O
log_k 31.29
Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O
log_k 25.39
Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O
log_k 17.72
# Arsenate
Hfo_wOH + AsO4-3 + 3H+ = Hfo_wH2AsO4 + H2O
log_k 29.31
Hfo_wOH + AsO4-3 + 2H+ = Hfo_wHAsO4- + H2O
log_k 23.51
Hfo_wOH + AsO4-3 = Hfo_wOHAsO4-3
log_k 10.58
#
# Anions from table 10.7
#
# Arsenite
Hfo_wOH + H3AsO3 = Hfo_wH2AsO3 + H2O
log_k 5.41
# 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
# Selenate
Hfo_wOH + SeO4-2 + H+ = Hfo_wSeO4- + H2O
log_k 7.73
Hfo_wOH + SeO4-2 = Hfo_wOHSeO4-2
log_k 0.80
# Selenite
Hfo_wOH + SeO3-2 + H+ = Hfo_wSeO3- + H2O
log_k 12.69
Hfo_wOH + SeO3-2 = Hfo_wOHSeO3-2
log_k 5.17
#
# 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 HFO
# 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L
#
# Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O
# log_k 12.56
#
# Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O
# log_k 20.62
RATES
###########
#K-feldspar
###########
#
# Sverdrup, H.U., 1990, The kinetics of base cation release due to
# chemical weathering: Lund University Press, Lund, 246 p.
#
# Example of KINETICS data block for K-feldspar rate:
# KINETICS 1
# K-feldspar
# -m0 2.16 # 10% K-fsp, 0.1 mm cubes
# -m 1.94
# -parms 1.36e4 0.1
K-feldspar
-start
1 rem specific rate from Sverdrup, 1990, in kmol/m2/s
2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw)
3 rem parm(2) = corrects for field rate relative to lab rate
4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298)
10 dif_temp = 1/TK - 1/298
20 pk_H = 12.5 + 3134 * dif_temp
30 pk_w = 15.3 + 1838 * dif_temp
40 pk_OH = 14.2 + 3134 * dif_temp
50 pk_CO2 = 14.6 + 1677 * dif_temp
#60 pk_org = 13.9 + 1254 * dif_temp # rate increase with DOC
70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3
71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6
#72 rate = rate + 10^-pk_org * TOT("Doc")^0.4
80 moles = parm(1) * parm(2) * rate * (1 - SR("K-feldspar")) * time
81 rem decrease rate on precipitation
90 if SR("K-feldspar") > 1 then moles = moles * 0.1
100 save moles
-end
###########
#Albite
###########
#
# Sverdrup, H.U., 1990, The kinetics of base cation release due to
# chemical weathering: Lund University Press, Lund, 246 p.
#
# Example of KINETICS data block for Albite rate:
# KINETICS 1
# Albite
# -m0 0.43 # 2% Albite, 0.1 mm cubes
# -parms 2.72e3 0.1
Albite
-start
1 rem specific rate from Sverdrup, 1990, in kmol/m2/s
2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw)
3 rem parm(2) = corrects for field rate relative to lab rate
4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298)
10 dif_temp = 1/TK - 1/298
20 pk_H = 12.5 + 3359 * dif_temp
30 pk_w = 14.8 + 2648 * dif_temp
40 pk_OH = 13.7 + 3359 * dif_temp
#41 rem ^12.9 in Sverdrup, but larger than for oligoclase...
50 pk_CO2 = 14.0 + 1677 * dif_temp
#60 pk_org = 12.5 + 1254 * dif_temp # ...rate increase for DOC
70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3
71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6
#72 rate = rate + 10^-pk_org * TOT("Doc")^0.4
80 moles = parm(1) * parm(2) * rate * (1 - SR("Albite")) * time
81 rem decrease rate on precipitation
90 if SR("Albite") > 1 then moles = moles * 0.1
100 save moles
-end
########
#Calcite
########
#
# Plummer, L.N., Wigley, T.M.L., and Parkhurst, D.L., 1978,
# American Journal of Science, v. 278, p. 179-216.
#
# Example of KINETICS data block for calcite rate:
#
# KINETICS 1
# Calcite
# -tol 1e-8
# -m0 3.e-3
# -m 3.e-3
# -parms 5.0 0.6
Calcite
-start
1 REM Modified from Plummer and others, 1978
2 REM M = current moles of calcite
3 REM M0 = initial moles of calcite
4 REM parm(1) = Area/Volume, cm^2/L (or cm^2 per cell)
5 REM parm(2) = exponent for M/M0 for surface area correction
10 REM rate = 0 if no calcite and undersaturated
20 si_cc = SI("Calcite")
30 if (M <= 0 and si_cc < 0) then goto 300
40 k1 = 10^(0.198 - 444.0 / TK )
50 k2 = 10^(2.84 - 2177.0 / TK )
60 if TC <= 25 then k3 = 10^(-5.86 - 317.0 / TK )
70 if TC > 25 then k3 = 10^(-1.1 - 1737.0 / TK )
80 REM surface area calculation
90 t = 1
100 if M0 > 0 then t = M/M0
110 if t = 0 then t = 1
120 area = PARM(1) * (t)^PARM(2)
130 rf = k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O")
140 REM 1e-3 converts mmol to mol
150 rate = area * 1e-3 * rf * (1 - 10^(2/3*si_cc))
160 moles = rate * TIME
170 REM do not dissolve more calcite than present
180 if (moles > M) then moles = M
190 if (moles >= 0) then goto 300
200 REM do not precipitate more Ca or C(4) than present
210 temp = TOT("Ca")
220 mc = TOT("C(4)")
230 if mc < temp then temp = mc
240 if -moles > temp then moles = -temp
300 SAVE moles
-end
#######
#Pyrite
#######
#
# Williamson, M.A. and Rimstidt, J.D., 1994,
# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454.
#
# Example of KINETICS data block for pyrite rate:
# KINETICS 1
# Pyrite
# -tol 1e-8
# -m0 5.e-4
# -m 5.e-4
# -parms 2.0 0.67 .5 -0.11
Pyrite
-start
1 rem Williamson and Rimstidt, 1994
2 rem parm(1) = log10(A/V, 1/dm) parm(2) = exp for (m/m0)
3 rem parm(3) = exp for O2 parm(4) = exp for H+
10 if (m <= 0) then goto 200
20 if (si("Pyrite") >= 0) then goto 200
25 rate = -10.19 + parm(1) + parm(3)*lm("O2") + parm(4)*lm("H+") + parm(2)*log10(m/m0)
30 moles = 10^rate * time
40 if (moles > m) then moles = m
200 save moles
-end
##########
#Organic_C
##########
#
# Example of KINETICS data block for Organic_C rate:
# KINETICS 1
# Organic_C
# -tol 1e-8
# # m in mol/kgw
# -m0 5e-3
# -m 5e-3
Organic_C
-start
1 rem Additive Monod kinetics
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 rate = 1.57e-9*mO2/(2.94e-4 + mO2) + 1.67e-11*mNO3/(1.55e-4 + mNO3)
60 rate = rate + 1.e-13*mSO4/(1.e-4 + mSO4)
70 moles = rate * m * (m/m0) * time
80 if (moles > m) then moles = m
200 save moles
-end
###########
#Pyrolusite
###########
#
# Postma, D. and Appelo, C.A.J., 2000, GCA 64, in press
#
# Example of KINETICS data block for Pyrolusite
# KINETICS 1-12
# Pyrolusite
# -tol 1.e-7
# -m0 0.1
# -m 0.1
Pyrolusite
-start
5 if (m <= 0.0) then goto 200
7 sr_pl = sr("Pyrolusite")
9 if abs(1 - sr_pl) < 0.1 then goto 200
10 if (sr_pl > 1.0) then goto 100
#20 rem initially 1 mol Fe+2 = 0.5 mol pyrolusite. k*A/V = 1/time (3 cells)
#22 rem time (3 cells) = 1.432e4. 1/time = 6.98e-5
30 Fe_t = tot("Fe(2)")
32 if Fe_t < 1.e-8 then goto 200
40 moles = 6.98e-5 * Fe_t * (m/m0)^0.67 * time * (1 - sr_pl)
50 if moles > Fe_t / 2 then moles = Fe_t / 2
70 if moles > m then moles = m
90 goto 200
100 Mn_t = tot("Mn")
110 moles = 2e-3 * 6.98e-5 * (1-sr_pl) * time
120 if moles <= -Mn_t then moles = -Mn_t
200 save moles
-end
END
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