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Squashed 'database/' changes from 017185a7..26398a44

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26398a44 lsp of databases, changed alk of e- to 1.0 in all databases, modified sit.dat
1c2e59be Tony revised latest sit with lsp
1693e0c1 New version from Tony
5faf092b Tony revisions to phreeqc_rates.dat and rate_xmpls
0bcc9db0 Tony tweaked phreeqc_rates.dat and added rate_xmpls test case.

git-subtree-dir: database
git-subtree-split: 26398a442446dc31463fb08c3d1cd06df609b633
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Darth Vader 2024-05-20 17:29:37 +00:00
parent d6b316ba31
commit f47551aabd
12 changed files with 50315 additions and 51150 deletions
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Amm.dat
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minimum.dat
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# File 1 = C:\GitPrograms\phreeqc3-1\database\minimum.dat, 19/11/2023 20:31, 66 lines, 2360 bytes, md5=7edb88ba80cce39d28c29b0da2e5527d
# Created 17 May 2024 14:30:40
# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "minimum.dat"
SOLUTION_MASTER_SPECIES
H H+ -1.0 H 1.008
H H+ -1 H 1.008
H(0) H2 0 H
H(1) H+ -1.0 0 1
E e- 0 0.0 0
O H2O 0 O 16.0
H(1) H+ -1 0 1
E e- 1 0 0
O H2O 0 O 16
O(0) O2 0 O
O(-2) H2O 0 0
C CO3-2 2.0 HCO3 12.0111 60 12
C CO3-2 2 HCO3 12.0111
Ca Ca+2 0 40.08 40.08
Al Al+3 0 27 27
Si H4SiO4 0 SiO2 28.0843
SOLUTION_SPECIES
H+ = H+
-gamma 9.0 0
-dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 3.
-gamma 9 0
-dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 3
# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc
# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75)))
e- = e-
H2O = H2O
# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
Ca+2 = Ca+2
-gamma 5.0 0.1650
-gamma 5 0.165
-dw 0.793e-9 97 3.4 24.6
-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2
-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2
Al+3 = Al+3
-gamma 9.0 0
-gamma 9 0
-dw 0.559e-9
-Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353.
-Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353
H4SiO4 = H4SiO4
-dw 1.10e-9
-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1
-dw 1.1e-9
-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt 2*H2O in a1
H2O = OH- + H+
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
-gamma 3.5 0
-dw 5.27e-9 548 0.52 1e-10
-Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1
-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
2 H2O = O2 + 4 H+ + 4 e-
-log_k -86.08
-delta_h 134.79 kcal
@ -61,6 +65,6 @@ CO3-2 + 2 H+ = CO2 + H2O
-delta_h -5.738 kcal
-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
-Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171
-Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171
-gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
END

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minteq.dat
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# File 1 = C:\GitPrograms\phreeqc3-1\database\minteq.dat, 15/03/2024 15:27, 5650 lines, 159592 bytes, md5=4c6f21f3073c15690f089901794039db
# Created 17 May 2024 14:30:40
# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "minteq.dat"
# $Id: minteq.dat 11091 2016-04-21 15:20:05Z dlpark $
SOLUTION_MASTER_SPECIES
#######################################################
# essential definitions
#######################################################
Alkalinity CO3-2 2.0 61.0173 61.0173
E e- 0 0 0
H H+ -1. 1.008 1.008
H(0) H2 0.0 1.008
H(1) H+ -1. 1.008
O H2O 0 16.00 16.00
O(-2) H2O 0 16.00 16.00
O(0) O2 0 16.00 16.00
Alkalinity CO3-2 2 61.0173 61.0173
E e- 1 0 0
H H+ -1 1.008 1.008
H(0) H2 0 1.008
H(1) H+ -1 1.008
O H2O 0 16 16
O(-2) H2O 0 16 16
O(0) O2 0 16 16
#######################################################
Ag Ag+ 0 107.868 107.868
Al Al+3 0 26.9815 26.9815
As H3AsO4 -1.0 74.9216 74.9216
As(+3) H3AsO3 0.0 74.9216
As(+5) H3AsO4 -1.0 74.9216
B H3BO3 0.0 10.81 10.81
As H3AsO4 -1 74.9216 74.9216
As(+3) H3AsO3 0 74.9216
As(+5) H3AsO4 -1 74.9216
B H3BO3 0 10.81 10.81
Ba Ba+2 0 137.34 137.34
Be Be+2 0 9.0122 9.0122
Br Br- 0 79.904 79.904
C CO3-2 2.0 61.0173 12.0111
C(+4) CO3-2 2.0 61.0173
C CO3-2 2 61.0173 12.0111
C(+4) CO3-2 2 61.0173
#C(-4) CH4 0.0 16.042
Cyanide Cyanide- 0 26.018 26.018
Cyanate Cyanate- 0 42.017 42.017
@ -39,9 +43,9 @@ Cu Cu+2 0 63.546 63.546
Cu(1) Cu+ 0 63.546
Cu(2) Cu+2 0 63.546
F F- 0 18.9984 18.9984
Fe Fe+3 0.0 55.847 55.847
Fe(+2) Fe+2 0.0 55.847
Fe(+3) Fe+3 -2.0 55.847
Fe Fe+3 0 55.847 55.847
Fe(+2) Fe+2 0 55.847
Fe(+3) Fe+3 -2 55.847
Hg Hg(OH)2 0 200.59 200.59
Hg(2) Hg(OH)2 0 200.59
Hg(1) Hg2+2 0 200.59
@ -50,46 +54,46 @@ I I- 0 126.904 126.904
K K+ 0 39.102 39.102
Li Li+ 0 6.939 6.939
Mg Mg+2 0 24.312 24.312
Mn Mn+3 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
Mn Mn+3 0 54.938 54.938
Mn(2) Mn+2 0 54.938
Mn(3) Mn+3 0 54.938
Mn(6) MnO4-2 0 54.938
Mn(7) MnO4- 0 54.938
N NO3- 0 14.0067 14.0067
N(-3) NH4+ 0 14.0067
#N(0) N2 0.0 14.0067
N(+3) NO2- 0.0 14.0067
N(+5) NO3- 0.0 14.0067
N(+3) NO2- 0 14.0067
N(+5) NO3- 0 14.0067
Na Na+ 0 22.9898 22.9898
Ni Ni+2 0 58.71 58.71
P PO4-3 2.0 30.9738 30.9738
P PO4-3 2 30.9738 30.9738
Pb Pb+2 0 207.19 207.19
Rb Rb+ 0 85.4699 85.4699
S SO4-2 0.0 96.0616 32.064
S(-2) HS- 1.0 32.064
S(6) SO4-2 0.0 96.0616
Sb Sb(OH)6- 0. Sb 121.75
Sb(3) Sb(OH)3 0. Sb
S SO4-2 0 96.0616 32.064
S(-2) HS- 1 32.064
S(6) SO4-2 0 96.0616
Sb Sb(OH)6- 0 Sb 121.75
Sb(3) Sb(OH)3 0 Sb
Sb(5) Sb(OH)6- 0 Sb
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
Se SeO4-2 0 78.96 78.96
Se(-2) HSe- 0 78.96
Se(4) SeO3-2 0 78.96
Se(6) SeO4-2 0 78.96
Si H4SiO4 0 96.1155 28.0843
Sr Sr+2 0 87.62 87.62
Tl Tl(OH)3 0 204.37 204.37
Tl(1) Tl+ 0 204.37
Tl(3) Tl(OH)3 0 204.37
U UO2+2 0.0 238.0290 238.0290
U(3) U+3 0.0 238.0290
U(4) U+4 0.0 238.0290
U(5) UO2+ 0.0 238.0290
U(6) UO2+2 0.0 238.0290
V VO2+ -2.0 50.94 50.94
U UO2+2 0 238.029 238.029
U(3) U+3 0 238.029
U(4) U+4 0 238.029
U(5) UO2+ 0 238.029
U(6) UO2+2 0 238.029
V VO2+ -2 50.94 50.94
V(2) V+2 0 50.94
V(3) V+3 -3.0 50.94
V(3) V+3 -3 50.94
V(4) VO+2 0 50.94
V(5) VO2+ -2.0 50.94
V(5) VO2+ -2 50.94
Zn Zn+2 0 65.37 65.37
Benzoate Benzoate- 0 121.12 121.12
Para_acetate Para_acetate- 1 134.14 134.14
@ -132,7 +136,7 @@ e- = e-
H+ = H+
log_k 0
delta_h 0 kcal
-gamma 9.0 0.0
-gamma 9 0
H2O = H2O
log_k 0
delta_h 0 kcal
@ -145,7 +149,7 @@ H2O = H2O
CO3-2 = CO3-2
log_k 0
delta_h 0 kcal
-gamma 5.4 0.0
-gamma 5.4 0
#######################################################
Ag+ = Ag+
log_k 0
@ -153,7 +157,7 @@ Ag+ = Ag+
Al+3 = Al+3
log_k 0
delta_h 0 kcal
-gamma 9.0 0.0
-gamma 9 0
H3AsO4 = H3AsO4
log_k 0
delta_h 0 kcal
@ -166,14 +170,14 @@ H3BO3 = H3BO3
Ba+2 = Ba+2
log_k 0
delta_h 0 kcal
-gamma 5.0 0.0
-gamma 5 0
Be+2 = Be+2
log_k 0
delta_h 0 kcal
Br- = Br-
log_k 0
delta_h 0 kcal
-gamma 4.0 0.0
-gamma 4 0
Cyanide- = Cyanide-
log_k 0
delta_h 0 kcal
@ -183,18 +187,18 @@ Cyanate- = Cyanate-
Ca+2 = Ca+2
log_k 0
delta_h 0 kcal
-gamma 6.0 .165
-gamma 6 .165
Cd+2 = Cd+2
log_k 0
delta_h 0 kcal
Cl- = Cl-
log_k 0
delta_h 0 kcal
-gamma 3.0 .015
-gamma 3 .015
CrO4-2 = CrO4-2
log_k 0
delta_h 0 kcal
-gamma 4.0 0.0
-gamma 4 0
Cr(OH)2+ + 2 H+ + e- = Cr+2 + 2 H2O
log_k 2.947
delta_h 6.36 kcal
@ -204,30 +208,30 @@ CrO4-2 + 6H+ + 3e- = Cr(OH)2+ + 2H2O
Cu+2 = Cu+2
log_k 0
delta_h 0 kcal
-gamma 2.5 0.0
-gamma 2.5 0
Cu+2 + e- = Cu+
log_k 2.72
delta_h 1.65 kcal
-gamma 2.5 0.0
-gamma 2.5 0
F- = F-
log_k 0
delta_h 0 kcal
-gamma 3.5 0.0
-gamma 3.5 0
Fe+3 = Fe+3
log_k 0
delta_h 0 kcal
-gamma 9.0 0.0
-gamma 9 0
Fe+3 + e- = Fe+2
log_k 13.032
delta_h -10 kcal
-gamma 6.0 0.0
-gamma 6 0
Hg(OH)2 = Hg(OH)2
log_k 0
delta_h 0 kcal
2 Hg(OH)2 + 4 H+ + 2 e- = Hg2+2 + 4 H2O
log_k 42.987
delta_h -63.59 kcal
-gamma 4.0 0.0
-gamma 4 0
0.5 Hg2+2 + e- = Hg
log_k 6.9316
delta_h -16.605 kcal
@ -237,53 +241,53 @@ I- = I-
K+ = K+
log_k 0
delta_h 0 kcal
-gamma 3.0 .015
-gamma 3 .015
Li+ = Li+
log_k 0
delta_h 0 kcal
-gamma 6.0 0.0
-gamma 6 0
Mg+2 = Mg+2
log_k 0
delta_h 0 kcal
-gamma 6.5 .20
-gamma 6.5 .2
Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e-
log_k -127.824
delta_h 176.62 kcal
-gamma 3.0 0
-gamma 3 0
Mn+2 + 4 H2O = MnO4-2 + 8 H+ + 4 e-
log_k -118.44
delta_h 150.02 kcal
-gamma 5.0 0
-gamma 5 0
Mn+3 = Mn+3
log_k 0
delta_h 0 kcal
-gamma 9.0 0.0
-gamma 9 0
Mn+3 + e- = Mn+2
log_k 25.507
delta_h 25.76 kcal
-gamma 6.0 0.0
-gamma 6 0
NO3- = NO3-
log_k 0
delta_h 0 kcal
-gamma 3.0 0.0
-gamma 3 0
NO3- + 2 H+ + 2 e- = NO2- + H2O
log_k 28.57
delta_h -43.76 kcal
NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
log_k 119.077
delta_h -187.055 kcal
-gamma 2.5 0.0
-gamma 2.5 0
Na+ = Na+
log_k 0
delta_h 0 kcal
-gamma 4.0 .075
-gamma 4 .075
Ni+2 = Ni+2
log_k 0
delta_h 0 kcal
PO4-3 = PO4-3
log_k 0
delta_h 0 kcal
-gamma 5.0 0.0
-gamma 5 0
Pb+2 = Pb+2
log_k 0
delta_h 0 kcal
@ -293,11 +297,11 @@ Rb+ = Rb+
SO4-2 = SO4-2
log_k 0
delta_h 0 kcal
-gamma 4.0 -.04
-gamma 4 -.04
SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O
log_k 33.66
delta_h -60.14 kcal
-gamma 3.5 0.0
-gamma 3.5 0
Sb(OH)6- = Sb(OH)6-
log_k 0
delta_h 0 kcal
@ -307,7 +311,7 @@ Sb(OH)6- + 2e- + 3H+ = Sb(OH)3 + 3H2O
SeO4-2 = SeO4-2
log_k 0
delta_h 0 kcal
-gamma 4.0 0.0
-gamma 4 0
HSeO3- + 6 e- + 6 H+ = HSe- + 3 H2O
log_k 35.38
delta_h -78.17 kcal
@ -320,7 +324,7 @@ H4SiO4 = H4SiO4
Sr+2 = Sr+2
log_k 0
delta_h 0 kcal
-gamma 5.0 0.0
-gamma 5 0
Tl(OH)3 = Tl(OH)3
log_k 0
delta_h 0 kcal
@ -354,7 +358,7 @@ VO2+ + 3e- + 4H+ = V+2 + 2H2O
Zn+2 = Zn+2
log_k 0
delta_h 0 kcal
-gamma 6.0 0.0
-gamma 6 0
Benzoate- = Benzoate-
log_k 0
delta_h 0 kcal
@ -541,7 +545,7 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
Ca+2 + CO3-2 = CaCO3
log_k 3.15
delta_h 4.03 kcal
-analytical -27.393 0.05617 4114.0
-analytical -27.393 0.05617 4114
Ca+2 + SO4-2 = CaSO4
log_k 2.309
delta_h 1.47 kcal
@ -582,7 +586,7 @@ K+ + SO4-2 = KSO4-
log_k 0.85
delta_h 2.25 kcal
-gamma 5.4 0
-analytical 3.106 0.00 -673.6
-analytical 3.106 0 -673.6
K+ + PO4-3 + H+ = KHPO4-
log_k 12.64
-gamma 5.4 0
@ -839,7 +843,7 @@ Cu+2 + 4H2O = Cu(OH)4-2 + 4H+
2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+
log_k -10.359
delta_h 17.539 kcal
-analytical 2.497 0.0 -3833.0
-analytical 2.497 0 -3833
Cu+2 + SO4-2 = CuSO4
log_k 2.31
delta_h 1.22 kcal
@ -1291,7 +1295,7 @@ PO4-3 + 3H+ = H3PO4
HS- + H+ = H2S
log_k 6.994
delta_h -5.3 kcal
-analytical -11.17 0.02386 3279.0
-analytical -11.17 0.02386 3279
HS- = S-2 + H+
log_k -12.918
delta_h 12.1 kcal
@ -1366,7 +1370,7 @@ UO2+2 + H2O = UO2OH+ + H+
UO2+2 + CO3-2 = UO2CO3
log_k 10.071
delta_h 0.84 kcal
-analytical -9.56 0.03434 2809.0
-analytical -9.56 0.03434 2809
UO2+2 + 2 CO3-2 = UO2(CO3)2-2
log_k 17.008
delta_h 3.48 kcal
@ -2909,7 +2913,7 @@ Ni+2 + 4Four_methylpyridine = NiFour_methylpyridine4+2
log_k 4.7
delta_h 0 kcal
-gamma 0 0.04
Ni+2 + Diethylamine = NiDiethylamine1+2
Ni+2 + Diethylamine = NiDiethylamine+2
log_k 2.78
delta_h 0 kcal
Ni+2 + 2 Diethylamine = NiDiethylamine2+2
@ -3074,7 +3078,7 @@ Zn+2 + 3Npropylamine = ZnNpropylamine3+2
Zn+2 + 4 Npropylamine = ZnNpropylamine4+2
log_k 9.49
delta_h 0 kcal
Zn+2 + Isopropylamine = ZnIsopropylamine1+2
Zn+2 + Isopropylamine = ZnIsopropylamine+2
log_k 2.37
delta_h 0 kcal
Zn+2 + 2 Isopropylamine = ZnIsopropylamine2+2
@ -3457,7 +3461,7 @@ Rutherfordine
UO2CO3 = UO2+2 + CO3-2
log_k -14.439
delta_h -1.44 kcal
-analytical 4.54 -0.03318 -2716.0
-analytical 4.54 -0.03318 -2716
(UO2)3(PO4)2
(UO2)3(PO4)2 = 3 UO2+2 + 2 PO4-3
log_k -49.037
@ -3557,7 +3561,7 @@ Aragonite
# Minteq a_e has more constants than phreeqc, can not use
# -analytical_expression 10.21 -0.0217 0.0 0.0 5.170E-005
# This a_e is from wateq4f
-analytical -171.9773 -0.077993 2903.293 71.595 0.0
-analytical -171.9773 -0.077993 2903.293 71.595 0
Artinite
MgCO3:Mg(OH)2:3H2O + 2 H+ = 2 Mg+2 + CO3-2 + 5 H2O
log_k 9.6
@ -3582,7 +3586,7 @@ Calcite
CaCO3 = Ca+2 + CO3-2
log_k -8.475
delta_h -2.585 kcal
-analytical_expression 13.543 -0.0401 -3000.0
-analytical_expression 13.543 -0.0401 -3000
Celestite
SrSO4 = Sr+2 + SO4-2
log_k -6.465
@ -3659,7 +3663,7 @@ Fluorite
# Minteq a_e has more constants than phreeqc, can not use
# -analytical_expression -109.25 -0.0024 3120.98 37.624 4.900E-007 2088.47 298.4
# This a_e is from wateq4f
-analytical 66.348 0.0 -4298.2 -25.271 0.0
-analytical 66.348 0 -4298.2 -25.271 0
Forsterite
Mg2SiO4 + 4 H+ = 2 Mg+2 + H4SiO4
@ -5559,9 +5563,9 @@ SURFACE_MASTER_SPECIES
Hfo_w Hfo_wOH
SURFACE_SPECIES
Hfo_wOH = Hfo_wOH
log_k 0.0
log_k 0
Hfo_sOH = Hfo_sOH
log_k 0.0
log_k 0
Hfo_wOH = Hfo_wO- + H+
log_k -8.93
Hfo_wOH + H+ = Hfo_wOH2+

262
minteq.v4.dat
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@ -1,127 +1,131 @@
# File 1 = C:\GitPrograms\phreeqc3-1\database\minteq.v4.dat, 15/03/2024 15:27, 13208 lines, 399299 bytes, md5=fa307060a8f8affd6f41cb15d2225ff6
# Created 17 May 2024 14:30:41
# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "minteq.v4.dat"
# $Id: minteq.v4.dat 11091 2016-04-21 15:20:05Z dlpark $
SOLUTION_MASTER_SPECIES
Alkalinity CO3-2 2.0 HCO3 61.0173
E e- 0 0 0
O H2O 0 O 16.00
Alkalinity CO3-2 2 HCO3 61.0173
E e- 1 0 0
O H2O 0 O 16
O(-2) H2O 0 O
O(0) O2 0 O
Ag Ag+ 0.0 Ag 107.868
Al Al+3 0.0 Al 26.9815
As H3AsO4 -1.0 As 74.9216
As(3) H3AsO3 0.0 As
As(5) H3AsO4 -1.0 As
B H3BO3 0.0 B 10.81
Ba Ba+2 0.0 Ba 137.33
Be Be+2 0.0 Be 9.0122
Br Br- 0.0 Br 79.904
C CO3-2 2.0 CO3 12.0111
C(4) CO3-2 2.0 CO3 12.0111
Cyanide Cyanide- 1.0 Cyanide 26.0177
Dom_a Dom_a 0.0 C 12.0111
Dom_b Dom_b 0.0 C 12.0111
Dom_c Dom_c 0.0 C 12.0111
Ca Ca+2 0.0 Ca 40.078
Cd Cd+2 0.0 Cd 112.41
Cl Cl- 0.0 Cl 35.453
Co Co+3 -1.0 Co 58.9332
Co(2) Co+2 0.0 Co
Co(3) Co+3 -1.0 Co
Cr CrO4-2 1.0 Cr 51.996
Cr(2) Cr+2 0.0 Cr
Cr(3) Cr(OH)2+ 0.0 Cr
Cr(6) CrO4-2 1.0 Cr
Cu Cu+2 0.0 Cu 63.546
Cu(1) Cu+ 0.0 Cu
Cu(2) Cu+2 0.0 Cu
F F- 0.0 F 18.9984
Fe Fe+3 -2.0 Fe 55.847
Fe(2) Fe+2 0.0 Fe
Fe(3) Fe+3 -2.0 Fe
H H+ -1.0 H 1.0079
Ag Ag+ 0 Ag 107.868
Al Al+3 0 Al 26.9815
As H3AsO4 -1 As 74.9216
As(3) H3AsO3 0 As
As(5) H3AsO4 -1 As
B H3BO3 0 B 10.81
Ba Ba+2 0 Ba 137.33
Be Be+2 0 Be 9.0122
Br Br- 0 Br 79.904
C CO3-2 2 CO3 12.0111
C(4) CO3-2 2 CO3 12.0111
Cyanide Cyanide- 1 Cyanide 26.0177
Dom_a Dom_a 0 C 12.0111
Dom_b Dom_b 0 C 12.0111
Dom_c Dom_c 0 C 12.0111
Ca Ca+2 0 Ca 40.078
Cd Cd+2 0 Cd 112.41
Cl Cl- 0 Cl 35.453
Co Co+3 -1 Co 58.9332
Co(2) Co+2 0 Co
Co(3) Co+3 -1 Co
Cr CrO4-2 1 Cr 51.996
Cr(2) Cr+2 0 Cr
Cr(3) Cr(OH)2+ 0 Cr
Cr(6) CrO4-2 1 Cr
Cu Cu+2 0 Cu 63.546
Cu(1) Cu+ 0 Cu
Cu(2) Cu+2 0 Cu
F F- 0 F 18.9984
Fe Fe+3 -2 Fe 55.847
Fe(2) Fe+2 0 Fe
Fe(3) Fe+3 -2 Fe
H H+ -1 H 1.0079
H(0) H2 0 H
H(1) H+ -1.0 H
Hg Hg(OH)2 0.0 Hg 200.59
Hg(0) Hg 0.0 Hg
Hg(1) Hg2+2 0.0 Hg
Hg(2) Hg(OH)2 0.0 Hg
I I- 0.0 I 126.904
K K+ 0.0 K 39.0983
Li Li+ 0.0 Li 6.941
Mg Mg+2 0.0 Mg 24.305
Mn Mn+3 0.0 Mn 54.938
Mn(2) Mn+2 0.0 Mn
Mn(3) Mn+3 0.0 Mn
Mn(6) MnO4-2 0.0 Mn
Mn(7) MnO4- 0.0 Mn
Mo MoO4-2 0.0 Mo 95.94
N NO3- 0.0 N 14.0067
N(-3) NH4+ 0.0 N
N(3) NO2- 0.0 N
N(5) NO3- 0.0 N
Na Na+ 0.0 Na 22.9898
Ni Ni+2 0.0 Ni 58.69
P PO4-3 2.0 P 30.9738
Pb Pb+2 0.0 Pb 207.2
S SO4-2 0.0 SO4 32.066
S(-2) HS- 1.0 S
H(1) H+ -1 H
Hg Hg(OH)2 0 Hg 200.59
Hg(0) Hg 0 Hg
Hg(1) Hg2+2 0 Hg
Hg(2) Hg(OH)2 0 Hg
I I- 0 I 126.904
K K+ 0 K 39.0983
Li Li+ 0 Li 6.941
Mg Mg+2 0 Mg 24.305
Mn Mn+3 0 Mn 54.938
Mn(2) Mn+2 0 Mn
Mn(3) Mn+3 0 Mn
Mn(6) MnO4-2 0 Mn
Mn(7) MnO4- 0 Mn
Mo MoO4-2 0 Mo 95.94
N NO3- 0 N 14.0067
N(-3) NH4+ 0 N
N(3) NO2- 0 N
N(5) NO3- 0 N
Na Na+ 0 Na 22.9898
Ni Ni+2 0 Ni 58.69
P PO4-3 2 P 30.9738
Pb Pb+2 0 Pb 207.2
S SO4-2 0 SO4 32.066
S(-2) HS- 1 S
#S(0) S 0.0 S
S(6) SO4-2 0.0 SO4
Sb Sb(OH)6- 0.0 Sb 121.75
Sb(3) Sb(OH)3 0.0 Sb
Sb(5) Sb(OH)6- 0.0 Sb
Se SeO4-2 0.0 Se 78.96
Se(-2) HSe- 0.0 Se
Se(4) HSeO3- 0.0 Se
Se(6) SeO4-2 0.0 Se
Si H4SiO4 0.0 SiO2 28.0843
Sn Sn(OH)6-2 0.0 Sn 118.71
Sn(2) Sn(OH)2 0.0 Sn
Sn(4) Sn(OH)6-2 0.0 Sn
Sr Sr+2 0.0 Sr 87.62
Tl Tl(OH)3 0.0 Tl 204.383
Tl(1) Tl+ 0.0 Tl
Tl(3) Tl(OH)3 0.0 Tl
U UO2+2 0.0 U 238.029
U(3) U+3 0.0 U
U(4) U+4 -4.0 U
U(5) UO2+ 0.0 U
U(6) UO2+2 0.0 U
V VO2+ -2.0 V 50.94
V(2) V+2 0.0 V
V(3) V+3 -3.0 V
V(4) VO+2 0.0 V
V(5) VO2+ -2.0 V
Zn Zn+2 0.0 Zn 65.39
Benzoate Benzoate- 0.0 121.116 121.116
Phenylacetate Phenylacetate- 0.0 135.142 135.142
Isophthalate Isophthalate-2 0.0 164.117 164.117
Diethylamine Diethylamine 1.0 73.138 73.138
Butylamine Butylamine 1.0 73.138 73.138
Methylamine Methylamine 1.0 31.057 31.057
Dimethylamine Dimethylamine 1.0 45.084 45.084
Hexylamine Hexylamine 1.0 101.192 101.192
Ethylenediamine Ethylenediamine 2.0 60.099 60.099
Propylamine Propylamine 1.0 59.111 59.111
Isopropylamine Isopropylamine 1.0 59.111 59.111
Trimethylamine Trimethylamine 1.0 59.111 59.111
Citrate Citrate-3 2.0 189.102 189.102
Nta Nta-3 1.0 188.117 188.117
Edta Edta-4 2.0 288.214 288.214
Propionate Propionate- 1.0 73.072 73.072
Butyrate Butyrate- 1.0 87.098 87.098
Isobutyrate Isobutyrate- 1.0 87.098 87.098
Two_picoline Two_picoline 1.0 93.128 93.128
Three_picoline Three_picoline 1.0 93.128 93.128
Four_picoline Four_picoline 1.0 93.128 93.128
Formate Formate- 0.0 45.018 45.018
Isovalerate Isovalerate- 1.0 101.125 101.125
Valerate Valerate- 1.0 101.125 101.125
Acetate Acetate- 1.0 59.045 59.045
Tartarate Tartarate-2 0.0 148.072 148.072
Glycine Glycine- 1.0 74.059 74.059
Salicylate Salicylate-2 1.0 136.107 136.107
Glutamate Glutamate-2 1.0 145.115 145.115
Phthalate Phthalate-2 1.0 164.117 164.117
S(6) SO4-2 0 SO4
Sb Sb(OH)6- 0 Sb 121.75
Sb(3) Sb(OH)3 0 Sb
Sb(5) Sb(OH)6- 0 Sb
Se SeO4-2 0 Se 78.96
Se(-2) HSe- 0 Se
Se(4) HSeO3- 0 Se
Se(6) SeO4-2 0 Se
Si H4SiO4 0 SiO2 28.0843
Sn Sn(OH)6-2 0 Sn 118.71
Sn(2) Sn(OH)2 0 Sn
Sn(4) Sn(OH)6-2 0 Sn
Sr Sr+2 0 Sr 87.62
Tl Tl(OH)3 0 Tl 204.383
Tl(1) Tl+ 0 Tl
Tl(3) Tl(OH)3 0 Tl
U UO2+2 0 U 238.029
U(3) U+3 0 U
U(4) U+4 -4 U
U(5) UO2+ 0 U
U(6) UO2+2 0 U
V VO2+ -2 V 50.94
V(2) V+2 0 V
V(3) V+3 -3 V
V(4) VO+2 0 V
V(5) VO2+ -2 V
Zn Zn+2 0 Zn 65.39
Benzoate Benzoate- 0 121.116 121.116
Phenylacetate Phenylacetate- 0 135.142 135.142
Isophthalate Isophthalate-2 0 164.117 164.117
Diethylamine Diethylamine 1 73.138 73.138
Butylamine Butylamine 1 73.138 73.138
Methylamine Methylamine 1 31.057 31.057
Dimethylamine Dimethylamine 1 45.084 45.084
Hexylamine Hexylamine 1 101.192 101.192
Ethylenediamine Ethylenediamine 2 60.099 60.099
Propylamine Propylamine 1 59.111 59.111
Isopropylamine Isopropylamine 1 59.111 59.111
Trimethylamine Trimethylamine 1 59.111 59.111
Citrate Citrate-3 2 189.102 189.102
Nta Nta-3 1 188.117 188.117
Edta Edta-4 2 288.214 288.214
Propionate Propionate- 1 73.072 73.072
Butyrate Butyrate- 1 87.098 87.098
Isobutyrate Isobutyrate- 1 87.098 87.098
Two_picoline Two_picoline 1 93.128 93.128
Three_picoline Three_picoline 1 93.128 93.128
Four_picoline Four_picoline 1 93.128 93.128
Formate Formate- 0 45.018 45.018
Isovalerate Isovalerate- 1 101.125 101.125
Valerate Valerate- 1 101.125 101.125
Acetate Acetate- 1 59.045 59.045
Tartarate Tartarate-2 0 148.072 148.072
Glycine Glycine- 1 74.059 74.059
Salicylate Salicylate-2 1 136.107 136.107
Glutamate Glutamate-2 1 145.115 145.115
Phthalate Phthalate-2 1 164.117 164.117
SOLUTION_SPECIES
e- = e-
log_k 0
@ -447,21 +451,21 @@ CrO4-2 + 6H+ + 3e- = Cr(OH)2+ + 2H2O
2 H2O = O2 + 4 H+ + 4 e-
# Adjusted for equation to aqueous species
log_k -85.9951
-analytic 38.0229 7.99407E-03 -2.7655e+004 -1.4506e+001 199838.45
-analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45
2 H+ + 2 e- = H2
log_k -3.15
delta_h -1.759 kcal
NO3- + 2 H+ + 2 e- = NO2- + H2O
log_k 28.570
delta_h -43.760 kcal
-gamma 3.0000 0.0000
log_k 28.57
delta_h -43.76 kcal
-gamma 3 0
NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
log_k 119.077
delta_h -187.055 kcal
-gamma 2.5000 0.0000
-gamma 2.5 0
Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e-
log_k -127.794
@ -11367,7 +11371,7 @@ CdCl2
log_k -0.6588
delta_h -18.58 kJ
CdCl2:1H2O
CdCl2:1H2O = Cd+2 + 2Cl- + H2O
CdCl2:H2O = Cd+2 + 2 Cl- + H2O
log_k -1.6932
delta_h -7.47 kJ
CdCl2:2.5H2O
@ -11615,7 +11619,7 @@ Smithsonite
log_k -10
delta_h -15.84 kJ
ZnCO3:1H2O
ZnCO3:1H2O = Zn+2 + CO3-2 + H2O
ZnCO3:H2O = Zn+2 + CO3-2 + H2O
log_k -10.26
delta_h -0 kJ
Otavite
@ -11823,7 +11827,7 @@ Zincosite
log_k 3.9297
delta_h -82.586 kJ
ZnSO4:1H2O
ZnSO4:1H2O = Zn+2 + SO4-2 + H2O
ZnSO4:H2O = Zn+2 + SO4-2 + H2O
log_k -0.638
delta_h -44.0699 kJ
Bianchite
@ -11851,7 +11855,7 @@ CdSO4
log_k -0.1722
delta_h -51.98 kJ
CdSO4:1H2O
CdSO4:1H2O = Cd+2 + SO4-2 + H2O
CdSO4:H2O = Cd+2 + SO4-2 + H2O
log_k -1.7261
delta_h -31.5399 kJ
CdSO4:2.67H2O
@ -12668,9 +12672,9 @@ SURFACE_MASTER_SPECIES
Hfo_w Hfo_wOH
SURFACE_SPECIES
Hfo_wOH = Hfo_wOH
log_k 0.0
log_k 0
Hfo_sOH = Hfo_sOH
log_k 0.0
log_k 0
Hfo_sOH + H+ = Hfo_sOH2+
log_k 7.29
delta_h 0 kJ

504
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pitzer.dat
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@ -1,3 +1,7 @@
# File 1 = C:\GitPrograms\phreeqc3-1\database\pitzer.dat, 07/05/2024 14:37, 1032 lines, 37439 bytes, md5=8c8a391e10b8f6a9fabafe33d779565e
# Created 17 May 2024 14:30:44
# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "pitzer.dat"
# Pitzer.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using
# diffusion coefficients of species, molal volumina of aqueous species and minerals, and critical temperatures and pressures of gases used in Peng-Robinson's EOS.
# Details are given at the end of this file.
@ -11,7 +15,7 @@ C CO3-2 2 HCO3 12.0111
C(4) CO3-2 2 HCO3 12.0111
Ca Ca+2 0 Ca 40.08
Cl Cl- 0 Cl 35.453
E e- 0 0.0 0.0
E e- 1 0.0 0.0
Fe Fe+2 0 Fe 55.847
H H+ -1 H 1.008
H(1) H+ -1 0.0
@ -35,7 +39,7 @@ Ntg Ntg 0 Ntg 28.0134 # N2 gas
SOLUTION_SPECIES
H+ = H+
-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4
-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
-dw 9.31e-9 823 5.55 0 3.07 24.01 0
# Dw(25 C) dw_T a a2 visc a3 a_v_dif
# Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc
@ -51,7 +55,7 @@ e- = e-
H2O = H2O
-dw 2.299e-9 -254
Li+ = Li+
-Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # The apparent volume parameters are defined in ref. 1 & 2. For Li+ additional data from Ellis, 1968, J. Chem. Soc. A, 1138
-Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # The apparent volume parameters are defined in ref. 1 & 2 For Li+ additional data from Ellis, 1968, J. Chem. Soc. A, 1138
-viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl
-dw 1.03e-9 -14 4.03 0.8341 1.679
Na+ = Na+
@ -62,26 +66,26 @@ Na+ = Na+
-dw 1.33e-9 75 3.627 0 0.7037
K+ = K+
-Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1
-viscosity 0.116 -0.191 1.52e-2 1.40e-2 2.59e-2 0.9028
-viscosity 0.116 -0.191 1.52e-2 1.4e-2 2.59e-2 0.9028
-dw 1.96e-9 254 3.484 0 0.1964
Mg+2 = Mg+2
-Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1
-Vm -1.41 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1
-viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461
-dw 0.705e-9 -4 5.569 0 1.047
Ca+2 = Ca+2
-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2
-viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.30 # ref. 4, CaCl2 < 6 M
-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2
-viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M
-dw 0.792e-9 34 5.411 0 1.046
Sr+2 = Sr+2
-Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97
-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
-dw 0.794e-9 160 0.680 0.767 1e-9 0.912
-dw 0.794e-9 160 0.68 0.767 1e-9 0.912
Ba+2 = Ba+2
-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1
-viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768
-dw 0.848e-9 174 10.53 0 3.0
-dw 0.848e-9 174 10.53 0 3
Mn+2 = Mn+2
-Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2
-Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2
-dw 0.688e-9
Fe+2 = Fe+2
-Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1
@ -89,25 +93,25 @@ Fe+2 = Fe+2
Cl- = Cl-
-Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1
-viscosity 0 0 0 0 0 0 1 # the reference solute
-dw 2.033e-9 216 3.160 0.2071 0.7432
-dw 2.033e-9 216 3.16 0.2071 0.7432
CO3-2 = CO3-2
-Vm 8.569 -10.40 -19.38 3e-4 4.61 0 2.99 0 -3.23e-2 0.872
-viscosity 0 0.296 3.63e-2 2e-4 -1.90e-2 1.881 -1.754
-Vm 8.569 -10.4 -19.38 3e-4 4.61 0 2.99 0 -3.23e-2 0.872
-viscosity 0 0.296 3.63e-2 2e-4 -1.9e-2 1.881 -1.754
-dw 0.955e-9 -60 2.257 0.1022 0.4136
SO4-2 = SO4-2
-Vm -7.77 43.17 176 -51.45 3.794 0 4.97 20.5 -5.77e-2 0.45
-viscosity -4.10e-2 0.1735 1.308e-2 2.16e-4 2.83e-2 3.375 0.210
-viscosity -4.1e-2 0.1735 1.308e-2 2.16e-4 2.83e-2 3.375 0.21
-dw 1.07e-9 -63 0.397 0.982 1.01
B(OH)3 = B(OH)3
-Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt
-Vm 7.0643 8.8547 3.5844 -3.1451 -.2 # supcrt
-dw 1.1e-9
Br- = Br-
-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
-viscosity -1.16e-2 -5.23e-2 5.54e-2 1.22e-2 0.119 0.9969 0.818
-dw 2.01e-9 139 2.949 0 1.321
H4SiO4 = H4SiO4
-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1
-dw 1.10e-9
-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt 2*H2O in a1
-dw 1.1e-9
# redox-uncoupled gases
Hdg = Hdg # H2
-Vm 6.52 0.78 0.12 # supcrt
@ -116,10 +120,10 @@ Oxg = Oxg # O2
-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
-dw 2.35e-9
Mtg = Mtg # CH4
-Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
-dw 1.85e-9
Ntg = Ntg # N2
-Vm 7 # Pray et al., 1952, IEC 44. 1146
-Vm 7 # Pray et al., 1952, IEC 44 1146
-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
H2Sg = H2Sg # H2S
-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
@ -127,7 +131,7 @@ H2Sg = H2Sg # H2S
# aqueous species
H2O = OH- + H+
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
-Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1
-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
-viscosity -5.45e-2 0.142 1.45e-2 -3e-5 0 3.231 -1.791 # < 5 M Li,Na,KOH
-dw 5.27e-9 491 1.851 0 0.3256
CO3-2 + H+ = HCO3-
@ -140,19 +144,19 @@ CO3-2 + 2 H+ = CO2 + H2O
log_k 16.6767
delta_h -5.738 kcal
-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
-Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171
-Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171
-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
SO4-2 + H+ = HSO4-
-log_k 1.988; -delta_h 3.85 kcal
-analytic -56.889 0.006473 2307.9 19.8858
-Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1
-Vm 8.2 9.259 2.1108 -3.1618 1.1748 0 -0.3 15 0 1
-viscosity 3.29e-2 -4.86e-2 0.409 1e-5 4.23e-2 1.069 0.7371
-dw 0.731e-9 1e3 7.082 3.0 0.860
-dw 0.731e-9 1e3 7.082 3 0.86
H2Sg = HSg- + H+
log_k -6.994
delta_h 5.30 kcal
-analytical 11.17 -0.02386 -3279.0
-Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt
delta_h 5.3 kcal
-analytical 11.17 -0.02386 -3279
-Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt
-dw 1.73e-9
2 H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
-analytical 10.227 -0.01384 -2200
@ -171,7 +175,7 @@ Ca+2 + B(OH)3 + H2O = CaB(OH)4+ + H+
log_k -7.589
delta_h 0 kcal
Mg+2 + B(OH)3 + H2O = MgB(OH)4+ + H+
log_k -7.840
log_k -7.84
delta_h 0 kcal
# Ca+2 + CO3-2 = CaCO3
# log_k 3.151
@ -185,16 +189,16 @@ Mg+2 + H2O = MgOH+ + H+
Mg+2 + CO3-2 = MgCO3
log_k 2.928
delta_h 2.535 kcal
-analytic -32.225 0.0 1093.486 12.72433
-analytic -32.225 0 1093.486 12.72433
-dw 4.21e-10
-Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt
-Vm -.5837 -9.2067 9.3687 -2.3984 -.03 # supcrt
H4SiO4 = H3SiO4- + H+
-log_k -9.83; -delta_h 6.12 kcal
-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0
-Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1
-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt H2O in a1
H4SiO4 = H2SiO4-2 + 2 H+
-log_k -23.0; -delta_h 17.6 kcal
-analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0
-log_k -23; -delta_h 17.6 kcal
-analytic -294.0184 -0.07265 11204.49 108.18466 -1119669
PHASES
Akermanite
@ -209,7 +213,7 @@ Anhydrite
-Vm 46.1 # 136.14 / 2.95
Anthophyllite
Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 - 8 H2O + 8 H4SiO4 # llnl.dat
log_k 66.80
log_k 66.8
-delta_H -483 kJ/mol
Vm 269
Antigorite
@ -245,17 +249,17 @@ Bischofite
-analytical_expression 7.526 -1.114e-2 115.7 # ref. 3
Vm 127.1
Bloedite
Na2Mg(SO4)2:4H2O = Mg++ + 2 Na+ + 2 SO4-- + 4 H2O
Na2Mg(SO4)2:4H2O = Mg+2 + 2 Na+ + 2 SO4-2 + 4 H2O
log_k -2.347
-delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite
Vm 147
Brucite
Mg(OH)2 = Mg++ + 2 OH-
Mg(OH)2 = Mg+2 + 2 OH-
log_k -10.88
-delta_H 4.85 kcal/mol
Vm 24.6
Burkeite
Na6CO3(SO4)2 = CO3-2 + 2 SO4-- + 6 Na+
Na6CO3(SO4)2 = CO3-2 + 2 SO4-2 + 6 Na+
log_k -0.772
Vm 152
Calcite
@ -271,18 +275,18 @@ Carnallite
Vm 173.7
Celestite
SrSO4 = Sr+2 + SO4-2
log_k -6.630
-analytic -7.14 6.11E-03 75 0 0 -1.79E-05 # ref. 3
log_k -6.63
-analytic -7.14 6.11E-3 75 0 0 -1.79E-5 # ref. 3
-Vm 46.4
Chalcedony
SiO2 + 2 H2O = H4SiO4
-log_k -3.55; -delta_h 4.720 kcal
-log_k -3.55; -delta_h 4.72 kcal
-Vm 23.1
Chrysotile
Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 # phreeqc.dat
-log_k 32.2
-delta_h -46.800 kcal
-analytic 13.248 0.0 10217.1 -6.1894
-delta_h -46.8 kcal
-analytic 13.248 0 10217.1 -6.1894
-Vm 110
Diopside
CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 - 2 H2O + 2 H4SiO4 # llnl.dat
@ -293,7 +297,7 @@ Dolomite
CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
log_k -17.09
delta_h -9.436 kcal
-analytic -120.63 -0.1051 0 54.509 # 50–175°C, Bénézeth et al., 2018, GCA 224, 262-275.
-analytic -120.63 -0.1051 0 54.509 # 50–175°C, Bénézeth et al., 2018, GCA 224, 262-275
-Vm 64.5
Enstatite
MgSiO3 + 2 H+ = - H2O + Mg+2 + H4SiO4 # llnl.dat
@ -334,17 +338,17 @@ Gypsum
-Vm 73.9
Halite
NaCl = Cl- + Na+
log_k 1.570
log_k 1.57
-analytical_expression 159.605 8.4294e-2 -3975.6 -66.857 0 -4.9364e-5 # ref. 3
-Vm 27.1
Hexahydrite
MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O
log_k -1.635
-analytical_expression -0.733 -2.80e-3 -8.57e-3 # ref. 3
-analytical_expression -0.733 -2.8e-3 -8.57e-3 # ref. 3
Vm 132
Huntite
CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- # llnl.dat
log_k 10.30
log_k 10.3
-analytical_expression -1.145e3 -3.249e-1 3.941e4 4.526e2
Vm 130.8
Kainite
@ -388,7 +392,7 @@ Misenite
Nahcolite
NaHCO3 = CO3-2 + H+ + Na+
log_k -10.742
Vm 38.0
Vm 38
Natron
Na2CO3:10H2O = CO3-2 + 2 Na+ + 10 H2O
log_k -0.825
@ -407,10 +411,10 @@ Polyhalite
Vm 218
Portlandite
Ca(OH)2 = Ca+2 + 2 OH-
log_k -5.190
log_k -5.19
Quartz
SiO2 + 2 H2O = H4SiO4
-log_k -3.98; -delta_h 5.990 kcal
-log_k -3.98; -delta_h 5.99 kcal
-Vm 22.67
Schoenite
K2Mg(SO4)2:6H2O = 2 K+ + Mg+2 + 2 SO4-2 + 6 H2O
@ -421,17 +425,17 @@ Sepiolite(d)
-Vm 162
Sepiolite
Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat
-log_k 15.760
-delta_h -10.700 kcal
-log_k 15.76
-delta_h -10.7 kcal
-Vm 154
SiO2(a)
SiO2 + 2 H2O = H4SiO4
-log_k -2.71; -delta_h 3.340 kcal
-log_k -2.71; -delta_h 3.34 kcal
-analytic 20.42 3.107e-3 -1492 -7.68 # ref. 3
-Vm 25.7
Sylvite
KCl = K+ + Cl-
log_k 0.90; -delta_h 8
log_k 0.9; -delta_h 8
-analytical_expression -50.571 9.8815e-2 1.3135e4 0 -1.3754e6 -7.393e-5 # ref. 3
Vm 37.5
Syngenite
@ -457,7 +461,7 @@ Borax
Vm 223
Boric_acid,s
B(OH)3 = B(OH)3
log_k -0.030
log_k -0.03
KB5O8:4H2O
KB5O8:4H2O + 3 H2O + H+ = 5 B(OH)3 + K+
log_k 4.671
@ -472,43 +476,43 @@ NaB5O8:5H2O
log_k 5.895
Teepleite
Na2B(OH)4Cl + H+ = B(OH)3 + 2 Na+ + Cl- + H2O
log_k 10.840
log_k 10.84
CO2(g)
CO2 = CO2
log_k -1.468
delta_h -4.776 kcal
-analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5
-T_c 304.2 # critical T, K
-P_c 72.80 # critical P, atm
-P_c 72.8 # critical P, atm
-Omega 0.225 # acentric factor
H2O(g)
H2O = H2O
log_k 1.506; delta_h -44.03 kJ
-T_c 647.3 # critical T, K
-P_c 217.60 # critical P, atm
-P_c 217.6 # critical P, atm
-Omega 0.344 # acentric factor
-analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6
# redox-uncoupled gases
Oxg(g)
Oxg = Oxg
-analytic -7.5001 7.8981e-003 0.0 0.0 2.0027e+005
T_c 154.6 ; -P_c 49.80 ; -Omega 0.021
-analytic -7.5001 7.8981e-3 0 0 2.0027e+5
T_c 154.6; -P_c 49.8; -Omega 0.021
Hdg(g)
Hdg = Hdg
-analytic -9.3114e+000 4.6473e-003 -4.9335e+001 1.4341e+000 1.2815e+005
-T_c 33.2 ; -P_c 12.80 ; -Omega -0.225
-analytic -9.3114e+0 4.6473e-3 -4.9335e+1 1.4341e+0 1.2815e+5
-T_c 33.2; -P_c 12.8; -Omega -0.225
Ntg(g)
Ntg = Ntg
-analytic -58.453 1.81800E-03 3199 17.909 -27460
T_c 126.2 ; -P_c 33.50 ; -Omega 0.039
-analytic -58.453 1.818E-3 3199 17.909 -27460
T_c 126.2; -P_c 33.5; -Omega 0.039
Mtg(g)
Mtg = Mtg
-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
T_c 190.6 ; -P_c 45.40 ; -Omega 0.008
T_c 190.6; -P_c 45.4; -Omega 0.008
H2Sg(g)
H2Sg = H+ + HSg-
-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
T_c 373.2 ; -P_c 88.20 ; -Omega 0.1
T_c 373.2; -P_c 88.2; -Omega 0.1
PITZER
-B0
B(OH)4- K+ 0.035
@ -520,7 +524,7 @@ PITZER
Ba+2 Br- 0.31455 0 0 -0.33825E-3
Ba+2 Cl- 0.5268 0 0 0 0 4.75e4 # ref. 3
Ba+2 OH- 0.17175
Br- H+ 0.1960 0 0 -2.049E-4
Br- H+ 0.196 0 0 -2.049E-4
Br- K+ 0.0569 0 0 7.39E-4
Br- Li+ 0.1748 0 0 -1.819E-4
Br- Mg+2 0.4327 0 0 -5.625E-5
@ -551,7 +555,7 @@ PITZER
H+ SO4-2 0.0298
HCO3- K+ 0.0296 0 0 0.996E-3
HCO3- Mg+2 0.329
HCO3- Na+ -0.018 # ref. 3 + new -analytic for calcite
HCO3- Na+ -0.018 # ref. 3 new -analytic for calcite
HCO3- Sr+2 0.12
HSO4- K+ -0.0003
HSO4- Mg+2 0.4746
@ -562,26 +566,26 @@ PITZER
Li+ SO4-2 0.136275 0 0 0.5055E-3
Mg+2 SO4-2 0.2135 -951 0 -2.34e-2 2.28e-5 # ref. 3
Mn+2 SO4-2 0.2065
Na+ OH- 0.0864 0 0 7.00E-4
Na+ OH- 0.0864 0 0 7E-4
Na+ SO4-2 2.73e-2 0 -5.8 9.89e-3 0 -1.563e5 # ref. 3
SO4-2 Sr+2 0.200 0 0 -2.9E-3
SO4-2 Sr+2 0.2 0 0 -2.9E-3
-B1
B(OH)4- K+ 0.14
B(OH)4- Na+ 0.089
B3O3(OH)4- Na+ -0.910
B4O5(OH)4-2 Na+ -0.40
B3O3(OH)4- Na+ -0.91
B4O5(OH)4-2 Na+ -0.4
Ba+2 Br- 1.56975 0 0 6.78E-3
Ba+2 Cl- 0.687 0 0 1.417e-2 # ref. 3
Ba+2 OH- 1.2
Br- H+ 0.3564 0 0 4.467E-4
Br- K+ 0.2212 0 0 17.40E-4
Br- K+ 0.2212 0 0 17.4E-4
Br- Li+ 0.2547 0 0 6.636E-4
Br- Mg+2 1.753 0 0 3.8625E-3
Br- Na+ 0.2791 0 0 10.79E-4
Br- Sr+2 1.7115 0 0 6.5325E-3
Ca+2 Br- 1.613 0 0 6.0375E-3
Ca+2 Cl- 1.614 0 0 7.63e-3 -8.19e-7 # ref. 3
Ca+2 HCO3- 2.977 # ref. 3 + new -analytic for calcite
Ca+2 HCO3- 2.977 # ref. 3 new -analytic for calcite
Ca+2 HSO4- 2.53
Ca+2 OH- -0.2303
Ca+2 SO4-2 3.546 0 0 5.77e-3 # ref. 3
@ -589,7 +593,7 @@ PITZER
Cl- H+ 0.2945 0 0 1.419E-4
Cl- K+ 0.2168 0 -6.895 2.262e-2 -9.293e-6 -1e5 # ref. 3
Cl- Li+ 0.3074 0 0 5.366E-4
Cl- Mg+2 1.65 0 0 -1.09e-2 2.60e-5 # ref. 3
Cl- Mg+2 1.65 0 0 -1.09e-2 2.6e-5 # ref. 3
Cl- MgOH+ 1.658
Cl- Mn+2 1.55025
Cl- Na+ 0.2769 1.377e4 46.8 -6.9512e-2 2e-5 -7.4823e5 # ref. 3
@ -601,7 +605,7 @@ PITZER
H+ HSO4- 0.5556
HCO3- K+ 0.25 0 0 1.104E-3 # ref. 3
HCO3- Mg+2 0.6072
HCO3- Na+ 0 # ref. 3 + new -analytic for calcite
HCO3- Na+ 0 # ref. 3 new -analytic for calcite
HSO4- K+ 0.1735
HSO4- Mg+2 1.729
HSO4- Na+ 0.398
@ -618,10 +622,10 @@ PITZER
Ca+2 Cl- -1.13 0 0 -0.0476 # ref. 3
Ca+2 OH- -5.72
Ca+2 SO4-2 -59.3 0 0 -0.443 -3.96e-6 # ref. 3
Fe+2 SO4-2 -42.0
HCO3- Na+ 8.22 0 0 -0.049 # ref. 3 + new -analytic for calcite
Fe+2 SO4-2 -42
HCO3- Na+ 8.22 0 0 -0.049 # ref. 3 new -analytic for calcite
Mg+2 SO4-2 -32.45 0 -3.236e3 21.812 -1.8859e-2 # ref. 3
Mn+2 SO4-2 -40.0
Mn+2 SO4-2 -40
SO4-2 Sr+2 -54.24 0 0 -0.42
-C0
B(OH)4- Na+ 0.0114
@ -629,28 +633,28 @@ PITZER
Ba+2 Cl- -0.143 -114.5 # ref. 3
Br- Ca+2 -0.00257
Br- H+ 0.00827 0 0 -5.685E-5
Br- K+ -0.00180 0 0 -7.004E-5
Br- K+ -0.0018 0 0 -7.004E-5
Br- Li+ 0.0053 0 0 -2.813E-5
Br- Mg+2 0.00312
Br- Na+ 0.00116 0 0 -9.30E-5
Br- Na+ 0.00116 0 0 -9.3E-5
Br- Sr+2 0.00122506
Ca+2 Cl- 1.4e-4 -57 -0.098 -7.83e-4 7.18e-7 # ref. 3
Ca+2 SO4-2 0.114 # ref. 3
Cl- Fe+2 -0.00860725
Cl- H+ 0.0008 0 0 6.213E-5
Cl- K+ -7.88e-4 91.27 0.58643 -1.298e-3 4.9567e-7 # ref. 3
Cl- Li+ 0.00359 0 0 -4.520E-5
Cl- Mg+2 0.00651 0 0 -2.50e-4 2.418e-7 # ref. 3
Cl- Li+ 0.00359 0 0 -4.52E-5
Cl- Mg+2 0.00651 0 0 -2.5e-4 2.418e-7 # ref. 3
Cl- Mn+2 -0.0204972
Cl- Na+ 1.48e-3 -120.5 -0.2081 0 1.166e-7 11121 # ref. 3
Cl- Sr+2 -0.00130
Cl- Sr+2 -0.0013
CO3-2 K+ -0.0015
CO3-2 Na+ 0.0044
Fe+2 SO4-2 0.0209
H+ SO4-2 0.0438
HCO3- K+ -0.008
K+ OH- 0.0041
K+ SO4-2 8.18e-3 -625 -3.30 4.06e-3 # ref. 3
K+ SO4-2 8.18e-3 -625 -3.3 4.06e-3 # ref. 3
Li+ SO4-2 -0.00399338 0 0 -2.33345e-4
Mg+2 SO4-2 2.875e-2 0 -2.084 1.1428e-2 -8.228e-6 # ref. 3
Mn+2 SO4-2 0.01636
@ -660,8 +664,8 @@ PITZER
B(OH)4- Cl- -0.065
B(OH)4- SO4-2 -0.012
B3O3(OH)4- Cl- 0.12
B3O3(OH)4- HCO3- -0.10
B3O3(OH)4- SO4-2 0.10
B3O3(OH)4- HCO3- -0.1
B3O3(OH)4- SO4-2 0.1
B4O5(OH)4-2 Cl- 0.074
B4O5(OH)4-2 HCO3- -0.087
B4O5(OH)4-2 SO4-2 0.12
@ -692,7 +696,7 @@ PITZER
B(OH)3 K+ -0.14
B(OH)3 Na+ -0.097
B(OH)3 SO4-2 0.018
B3O3(OH)4- B(OH)3 -0.20
B3O3(OH)4- B(OH)3 -0.2
Ca+2 CO2 0.183
Ca+2 H4SiO4 0.238 # ref. 3
Cl- CO2 -0.005
@ -703,7 +707,7 @@ PITZER
CO2 K+ 0.051
CO2 Mg+2 0.183
CO2 Na+ 0.085
CO2 SO4-2 0.075 # Rumpf and Maurer, 1993.
CO2 SO4-2 0.075 # Rumpf and Maurer, 1993
H2Sg Na+ 0.1047 0 -0.0413 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064
H2Sg SO4-2 0 0 0.679
(H2Sg)2 Na+ 0.0123 0 0.256
@ -746,7 +750,7 @@ PITZER
Cl- H+ Mg+2 -0.011
Cl- H+ Na+ -0.004
Cl- HCO3- Mg+2 -0.096
Cl- HCO3- Na+ 0 # ref. 3 + new -analytic for calcite
Cl- HCO3- Na+ 0 # ref. 3 new -analytic for calcite
Cl- HSO4- H+ 0.013
Cl- HSO4- Na+ -0.006
Cl- K+ Mg+2 -0.022 -14.27 # ref. 3
@ -778,18 +782,18 @@ PITZER
HSO4- Mg+2 SO4-2 -0.0425
HSO4- Na+ SO4-2 -0.0094
K+ Mg+2 SO4-2 -0.048
K+ Na+ SO4-2 -0.010
K+ OH- SO4-2 -0.050
K+ Na+ SO4-2 -0.01
K+ OH- SO4-2 -0.05
Mg+2 Na+ SO4-2 -0.015
Na+ OH- SO4-2 -0.009
EXCHANGE_MASTER_SPECIES
X X-
EXCHANGE_SPECIES
X- = X-
log_k 0.0
log_k 0
Na+ + X- = NaX
log_k 0.0
log_k 0
K+ + X- = KX
log_k 0.7
@ -834,7 +838,7 @@ SURFACE_SPECIES
# strong binding site--Hfo_s,
Hfo_sOH = Hfo_sOH
log_k 0.0
log_k 0
Hfo_sOH + H+ = Hfo_sOH2+
log_k 7.29 # = pKa1,int
@ -845,7 +849,7 @@ SURFACE_SPECIES
# weak binding site--Hfo_w
Hfo_wOH = Hfo_wOH
log_k 0.0
log_k 0
Hfo_wOH + H+ = Hfo_wOH2+
log_k 7.29 # = pKa1,int
@ -873,7 +877,7 @@ SURFACE_SPECIES
log_k -6.58
Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+
log_k -17.60
log_k -17.6
# Barium
Hfo_sOH + Ba+2 = Hfo_sOHBa+2
log_k 5.46

25127
sit.dat
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1064
wateq4f.dat
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