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iphreeqc/wateq4f.dat
Darth Vader 39086e3af2 Squashed 'database/' changes from 488636ae..20e6e440 
20e6e440 still produces different residuals
6ea9caf0 Tony H2S. Amm.dat, phreeqc.dat, pitzer.dat, utf8, updated test cases
c1c97a85 before H2S
a7be9fcf Updated Amm.dat, phreeqc.dat, pitzer.dat for H2S(g)
b40b25fd Another SIT database
fce334ff use cmake for valgrind tests
90f9cb53 checking in test cases using latest revisions. degree sign in pitzer.dat
d45a37e0 database UTF-8
3aa7a146 Tony database update, kinetic_rates example
f385cf57 Tony's updates March 10, 2021
88afb660 Tony's changes March 10, 2021.
4396def4 add databases
e4e5449a [wphast] updated date
4c209593 [phreeqc3] updated image location
beaab1d6 more characters
6b8138c2 fixed degree sign
759cac1f fixed some sit.dat characters
3f258562 updated databases
8be6ec5f update to charlton master
2560903d [phreeqci] Testing subtree merges
1d71804f Merge commit 'a400365a5e06a9cd2ac0aa6e2c51fa4797c631f8'
a400365a [phreeqc3] Testing subtree merges
4296b155 Merge commit '0e8069e37275f23d47e04bd6b7873ec56dfdf088'
0e8069e3 Fixed bug with more porosities than cells in TRANSPORT. Added silica sorption to databases. Revised CalPortDiff
fa7cbaf5 Added .gitlab-ci.yml
6a8d5088 Added .gitlab-ci.yml
cfc208b0 updated installer
164b85d3 Fixed some bugs with iso.dat inverse modeling, added test case. Still does not generate [13C](4) and [13C](-4) from SOLUTION
06e25ec8 Correction to core10.dat from Neveu

git-subtree-dir: database
git-subtree-split: 20e6e440f056358f9887ada878a76d8e3d4ecc64
2021-10-30 22:54:23 +00:00

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# $Id$
# 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
-gamma 9.0 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
-gamma 5.0 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
-gamma 6.0 0.0
#F- primary master species
F- = F-
log_k 0.0
-gamma 3.5 0.0
#Fe+2 primary master species
Fe+2 = Fe+2
log_k 0.0
-gamma 6.0 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
-gamma 6.0 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
-gamma 6.0 0.0
#NO3- primary master species
NO3- = NO3-
log_k 0.0
-gamma 3.0 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
-gamma 5.0 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
-gamma 6.0 0.0
#Fe+3 secondary master species 0
Fe+2 = Fe+3 + e-
log_k -13.020
delta_h 9.680 kcal
-gamma 9.0 0.0
#FeOH+2 1
Fe+3 + H2O = FeOH+2 + H+
log_k -2.19
delta_h 10.4 kcal
-gamma 5.0 0.0
#FeOH+ 2
Fe+2 + H2O = FeOH+ + H+
log_k -9.5
delta_h 13.2 kcal
-gamma 5.0 0.0
#Fe(OH)3- 3
Fe+2 + 3H2O = Fe(OH)3- + 3H+
log_k -31.0
delta_h 30.3 kcal
-gamma 5.0 0.0
#FeSO4+ 4
Fe+3 + SO4-2 = FeSO4+
log_k 4.04
delta_h 3.91 kcal
-gamma 5.0 0.0
#FeCl+2 5
Fe+3 + Cl- = FeCl+2
log_k 1.48
delta_h 5.6 kcal
-gamma 5.0 0.0
#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
-gamma 4.0 0.0
#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
-gamma 5.4 0.0
#HPO4-2 15
H+ + PO4-3 = HPO4-2
log_k 12.346
delta_h -3.53 kcal
-gamma 5.0 0.0
#H2PO4- 16
2H+ + PO4-3 = H2PO4-
log_k 19.553
delta_h -4.52 kcal
-gamma 5.4 0.0
#MgF+ 22
Mg+2 + F- = MgF+
log_k 1.82
delta_h 3.2 kcal
-gamma 4.5 0.0
#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
-gamma 6.5 0.0
#H3BO3 25
H3BO3 = H2BO3- + H+
log_k -9.24
delta_h 3.224 kcal
# -analytical 24.3919 0.012078 -1343.9 -13.2258
-gamma 2.5 0.0
#NH3 26
NH4+ = NH3 + H+
log_k -9.252
delta_h 12.48 kcal
-analytic 0.6322 -0.001225 -2835.76
-gamma 2.5 0.0
#NaHPO4- 30
Na+ + HPO4-2 = NaHPO4-
log_k 0.29
-gamma 5.4 0.0
#KHPO4- 32
K+ + HPO4-2 = KHPO4-
log_k 0.29
-gamma 5.4 0.0
#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
-gamma 5.4 0.0
#NaHCO3 70
Na+ + HCO3- = NaHCO3
log_k -0.25
#NaSO4- 71
Na+ + SO4-2 = NaSO4-
log_k 0.7
delta_h 1.12 kcal
-gamma 5.4 0.0
#KSO4- 72
K+ + SO4-2 = KSO4-
log_k 0.85
delta_h 2.25 kcal
-analytical 3.106 0.0 -673.6
-gamma 5.4 0.0
#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
-gamma 4.0 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
-gamma 6.0 0.0
#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
-gamma 6.0 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
-gamma 5.4 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
-gamma 5.4 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
-gamma 4.5 0.0
#AlF+2 83
Al+3 + F- = AlF+2
log_k 7.0
delta_h 1.06 kcal
-gamma 5.4 0.0
#AlF2+ 84
Al+3 + 2F- = AlF2+
log_k 12.7
delta_h 1.98 kcal
-gamma 5.4 0.0
#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
-gamma 4.5 0.0
#AlSO4+ 87
Al+3 + SO4-2 = AlSO4+
log_k 3.5
delta_h 2.29 kcal
-gamma 4.5 0.0
#Al(SO4)2- 88
Al+3 + 2SO4-2 = Al(SO4)2-
log_k 5.0
delta_h 3.11 kcal
-gamma 4.5 0.0
#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
-gamma 4.5 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
-gamma 3.5 0.0
#S-2 92
HS- = S-2 + H+
log_k -12.918
delta_h 12.1 kcal
-gamma 5.0 0.0
#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
-gamma 5.4 0.0
#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
-gamma 5.4 0.0
#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
-gamma 5.4 0.0
#CaPO4- 121
Ca+2 + PO4-3 = CaPO4-
log_k 6.459
delta_h 3.1 kcal
-gamma 5.4 0.0
#CaH2PO4+ 122
Ca+2 + H2PO4- = CaH2PO4+
log_k 1.408
delta_h 3.4 kcal
-gamma 5.4 0.0
#MgPO4- 123
Mg+2 + PO4-3 = MgPO4-
log_k 6.589
delta_h 3.1 kcal
-gamma 5.4 0.0
#MgH2PO4+ 124
Mg+2 + H2PO4- = MgH2PO4+
log_k 1.513
delta_h 3.4 kcal
-gamma 5.4 0.0
#LiSO4- 126
Li+ + SO4-2 = LiSO4-
log_k 0.64
-gamma 5.0 0.0
#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
-gamma 5.0 0.0
#NH4SO4- 131
NH4+ + SO4-2 = NH4SO4-
log_k 1.11
-gamma 5.0 0.0
#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
-gamma 5.5 0.0
#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
-gamma 3.5 0.0
#FeH2PO4+2 156
Fe+3 + H2PO4- = FeH2PO4+2
log_k 5.43
-gamma 5.4 0.0
#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
-gamma 5.5 0.0
#BF(OH)3- 161
H3BO3 + F- = BF(OH)3-
log_k -0.4
delta_h 1.85 kcal
-gamma 2.5 0.0
#BF2(OH)2- 162
H3BO3 + H+ + 2F- = BF2(OH)2- + H2O
log_k 7.63
delta_h 1.618 kcal
-gamma 2.5 0.0
#BF3OH- 163
H3BO3 + 2H+ + 3F- = BF3OH- + 2H2O
log_k 13.67
delta_h -1.614 kcal
-gamma 2.5 0.0
#BF4- 164
H3BO3 + 3H+ + 4F- = BF4- + 3H2O
log_k 20.28
delta_h -1.846 kcal
-gamma 2.5 0.0
#FeF+2 165
Fe+3 + F- = FeF+2
log_k 6.2
delta_h 2.7 kcal
-gamma 5.0 0.0
#FeF2+ 166
Fe+3 + 2F- = FeF2+
log_k 10.8
delta_h 4.8 kcal
-gamma 5.0 0.0
#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
-gamma 9.0 0.0
#MnCl+ 170
Mn+2 + Cl- = MnCl+
log_k 0.61
-gamma 5.0 0.0
#MnCl2 171
Mn+2 + 2Cl- = MnCl2
log_k 0.25
#MnCl3- 172
Mn+2 + 3Cl- = MnCl3-
log_k -0.31
-gamma 5.0 0.0
#MnOH+ 173
Mn+2 + H2O = MnOH+ + H+
log_k -10.59
delta_h 14.4 kcal
-gamma 5.0 0.0
#Mn(OH)3- 174
Mn+2 + 3H2O = Mn(OH)3- + 3H+
log_k -34.8
-gamma 5.0 0.0
#MnF+ 175
Mn+2 + F- = MnF+
log_k 0.84
-gamma 5.0 0.0
#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
-gamma 5.0 0.0
#MnO4- secondary master species 179
Mn+2 + 4H2O = MnO4- + 8H+ + 5e-
log_k -127.824
delta_h 176.62 kcal
-gamma 3.0 0.0
#MnO4-2 secondary master species 180
Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e-
log_k -118.44
delta_h 150.02 kcal
-gamma 5.0 0.0
#SiF6-2 201
H4SiO4 + 4H+ + 6F- = SiF6-2 + 4H2O
log_k 30.18
delta_h -16.26 kcal
-gamma 5.0 0.0
#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
-gamma 3.5 0.0
#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
-gamma 4.0 0.0
#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
-gamma 5.0 0.0
#Cu+ secondary master species 208
Cu+2 + e- = Cu+
log_k 2.72
delta_h 1.65 kcal
-gamma 2.5 0.0
#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
-gamma 4.0 0.0
#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
-gamma 4.0 0.0
#CuCl4-2 214
Cu+2 + 4Cl- = CuCl4-2
log_k -4.59
delta_h 17.78 kcal
-gamma 5.0 0.0
#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
-gamma 4.0 0.0
#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
-gamma 4.0 0.0
#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
-gamma 4.0 0.0
#ZnCl4-2 254
Zn+2 + 4Cl- = ZnCl4-2
log_k 0.2
delta_h 10.96 kcal
-gamma 5.0 0.0
#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
-gamma 5.0 0.0
#AsS(OH)(HS)- 637
H3AsO3 + 2HS- + H+ = AsS(OH)(HS)- + 2H2O
log_k 18.038
-gamma 5.0 0.0
#
# 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
-gamma 5.0 0.0
#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
Cerussite 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
Hydrocerussite 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
#
# 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 + 2H+ + H2O ; log_K -11.69
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 - 444.0 / TK )
40 k2 = 10^(2.84 - 2177.0 /TK )
50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317.0 / TK)
60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737.0 / 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
END
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