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iphreeqc/pitzer.dat
David L Parkhurst 1f47040125 Tony's updates as of Nov 15, 2013. 
Most recently, PO4.

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2013-11-15 22:14:04 +00:00

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# Pitzer.DAT for calculating pressure dependence of reactions, with
# molal volumina of aqueous species and of minerals, and
# critical temperatures and pressures of gases used in Peng-Robinson's EOS.
# Details are given at the end of this file.
SOLUTION_MASTER_SPECIES
H H+ -1 H 1.008
H(1) H+ -1 0.0
E e- 0 0.0 0.0
O H2O 0 O 16.00
O(-2) H2O 0 0.0
Ca Ca+2 0 Ca 40.08
Mg Mg+2 0 Mg 24.305
Na Na+ 0 Na 22.9898
K K+ 0 K 39.0983
Fe Fe+2 0 Fe 55.847
Mn Mn+2 0 Mn 54.938
Ba Ba+2 0 Ba 137.33
Sr Sr+2 0 Sr 87.62
Cl Cl- 0 Cl 35.453
C CO3-2 2 HCO3 12.0111
C(4) CO3-2 2 HCO3 12.0111
Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05
S SO4-2 0 SO4 32.064
S(6) SO4-2 0 SO4
B B(OH)3 0 B 10.81
Li Li+ 0 Li 6.941
Br Br- 0 Br 79.904
# redox-uncoupled gases
Hdg Hdg 0 Hdg 2.016 # H2 gas
Oxg Oxg 0 Oxg 32 # Oxygen gas
Mtg Mtg 0.0 Mtg 16.032 # CH4 gas
Sg H2Sg 1.0 H2Sg 34.08
Ntg Ntg 0 Ntg 28.0134 # N2 gas
SOLUTION_SPECIES
H+ = H+
-dw 9.31e-9
e- = e-
H2O = H2O
Li+ = Li+
-dw 1.03e-9
-Vm 4.65 -0.069 10.2 -2.78 2.96e-3 6 -18.1 -3.44 -2.33e-2 -1.67e-2 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138, I.S. < 10
Na+ = Na+
-dw 1.33e-9
-Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # ref. 1
# for calculating densities (rho) when I > 3...
# -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45
K+ = K+
-dw 1.96e-9
-Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.70 0 1 # ref. 1
Mg+2 = Mg+2
-dw 0.705e-9
-Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # ref. 1
Ca+2 = Ca+2
-dw 0.793e-9
-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # ref. 1
Sr+2 = Sr+2
-dw 0.794e-9
-Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 # ref. 1
Ba+2 = Ba+2
-dw 0.848e-9
-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 # ref. 1
Mn+2 = Mn+2
-dw 0.688e-9
-Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2
Fe+2 = Fe+2
-dw 0.719e-9
-Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # ref. 1
Cl- = Cl-
-dw 2.03e-9
-Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # ref. 1
CO3-2 = CO3-2
-dw 0.955e-9
-Vm 4.91 0 0 -5.41 4.76 0 0.386 89.7 -1.57e-2 1 # ref. 1
SO4-2 = SO4-2
-dw 1.07e-9
-Vm -7.77 43.17 141.1 -42.45 3.794 0 4.97 26.5 -5.77e-2 0.45 # ref. 1
B(OH)3 = B(OH)3
-dw 1.1e-9
-Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt
Br- = Br-
-dw 2.01e-9
-Vm 7.05 3.95 2.03 -3.14 2.07 0 -0.983 39.9 4.05e-3 1 # ref. 2
# redox-uncoupled gases
Hdg = Hdg # H2
-dw 5.13e-9
-Vm 6.52 0.78 0.12 # supcrt
Oxg = Oxg # O2
-dw 2.35e-9
-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
Mtg = Mtg # CH4
-dw 1.85e-9
-Vm 7.7 # CH4 solubility, 25-100C, 1-700atm
Ntg = Ntg # N2
-dw 1.96e-9
-Vm 7 # Pray et al., 1952, IEC 44. 1146
H2Sg = H2Sg # H2S
-dw 2.1e-9
-Vm 7.81 2.96 -0.46 # supcrt
# aqueous species
H2O = OH- + H+
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
-dw 5.27e-9
-Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # ref. 1
CO3-2 + H+ = HCO3-
log_k 10.3393
delta_h -3.561 kcal
-analytic 107.8975 0.03252849 -5151.79 -38.92561 563713.9
-dw 1.18e-9
-Vm 8.54 0 -11.7 0 1.6 0 0 116 0 1 # ref. 1
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
-dw 1.92e-9
-Vm 20.85 -46.93 -79.0 27.9 -0.193 # ref. 1
SO4-2 + H+ = HSO4-
log_k 1.979
delta_h 4.91 kcal
-analytic -5.3585 0.0183412 557.2461
-dw 1.33e-9
-Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 # ref. 1
H2Sg = HSg- + H+
log_k -6.994
delta_h 5.30 kcal
-analytical 11.17 -0.02386 -3279.0
-dw 2.1e-9
-Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt
B(OH)3 + H2O = B(OH)4- + H+
log_k -9.239
delta_h 0 kcal
3B(OH)3 = B3O3(OH)4- + 2H2O + H+
log_k -7.528
delta_h 0 kcal
4B(OH)3 = B4O5(OH)4-2 + 3H2O + 2H+
log_k -16.134
delta_h 0 kcal
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
delta_h 0 kcal
# Ca+2 + CO3-2 = CaCO3
# log_k 3.151
# delta_h 3.547 kcal
# -analytic -1228.806 -0.299440 35512.75 485.818
# -dw 4.46e-10 # complexes: calc'd with the Pikal formula
# -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt
Mg+2 + H2O = MgOH+ + H+
log_k -11.809
delta_h 15.419 kcal
Mg+2 + CO3-2 = MgCO3
log_k 2.928
delta_h 2.535 kcal
-analytic -32.225 0.0 1093.486 12.72433
-dw 4.21e-10
-Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt
PHASES
Anhydrite
CaSO4 = Ca+2 + SO4-2
log_k -4.362
-anal 87.836 0 -3136.79 -32.953 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323.
-Vm 46.1 # 136.14 / 2.95
Aragonite
CaCO3 = CO3-2 + Ca+2
log_k -8.336
delta_h -2.589 kcal
-analytic -171.8607 -.077993 2903.293 71.595
-Vm 34.04
Arcanite
K2SO4 = SO4-- + 2 K+
log_k -1.776; -delta_h 5 kcal # Freyer and Voigt, 2004, GCA 68, 307
# -analytic 2.823 0.0 -1371.2
-Vm 65.5
Barite
BaSO4 = Ba+2 + SO4-2
log_k -9.97
delta_h 6.35 kcal
-analytic 136.035 0.0 -7680.41 -48.595
-Vm 51.9
Bischofite
MgCl2:6H2O = Mg++ + 2 Cl- + 6 H2O
log_k 4.455
-analytic 3.524 0.0 277.6
Vm 127.1
Bloedite
Na2Mg(SO4)2:4H2O = Mg++ + 2 Na+ + 2 SO4-- + 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-
log_k -10.88
-delta_H 4.85 kcal/mol
# -analytic -1.0280e+002 -1.9759e-002 9.0180e+003 3.8282e+001 1.4075e+002
# -Range: 0-300
Vm 24.6
Burkeite
Na6CO3(SO4)2 = CO3-2 + 2 SO4-- + 6 Na+
log_k -0.772
Vm 152
Calcite
CaCO3 = CO3-2 + Ca+2
log_k -8.406
delta_h -2.297 kcal
-analytic -171.8329 -0.077993 2839.319 71.595
-Vm 36.9
Carnallite
KMgCl3:6H2O = K+ + Mg++ + 3Cl- + 6H2O
log_k 4.330
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 # Howell et al., 1992, JCED 37, 464.
-Vm 46.4
Dolomite
CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
log_k -17.083
delta_h -9.436 kcal
-Vm 64.5
Epsomite
MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
log_k -1.881
-analytical 1.718 0.0 -1073.
Vm 147
Gaylussite
CaNa2(CO3)2:5H2O = Ca+2 + 2 CO3-2 + 2 Na+ + 5 H2O
log_k -9.421
Glaserite
NaK3(SO4)2 = Na+ + 3K+ + 2SO4-2
log_k -3.803
Glauberite
Na2Ca(SO4)2 = Ca+2 + 2 Na+ + 2 SO4-2
log_k -5.245
Vm 99
Gypsum
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
log_k -4.581
delta_h -0.109 kcal
-analytic 90.318 0.0 -4213. -32.641
-Vm 73.9
Halite
NaCl = Cl- + Na+
log_k 1.570
-analytic -713.4616 -.1201241 37302.21 262.4583 -2106915.
-Vm 27.1
Hexahydrite
MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O
log_k -1.635
-analytic -62.666 0.0 1828. 22.187
Vm 132
Kainite
KMgClSO4:3H2O = Cl- + K+ + Mg+2 + SO4-2 + 3 H2O
log_k -0.193
Kalicinite
KHCO3 = K+ + H+ + CO3-2
log_k -10.058
Kieserite
MgSO4:H2O = Mg+2 + SO4-2 + H2O
log_k -0.123
Vm 53.8
Labile_S
Na4Ca(SO4)3:2H2O = 4Na+ + Ca+2 + 3SO4-2 + 2H2O
log_k -5.672
Leonhardite
MgSO4:4H2O = Mg+2 + SO4-2 + 4H2O
log_k -0.887
Leonite
K2Mg(SO4)2:4H2O = Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O
log_k -3.979
Magnesite
MgCO3 = CO3-2 + Mg+2
log_k -7.834
delta_h -6.169
Vm 28.3
Mirabilite
Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
log_k -1.214
-analytic -3862.234 -1.19856 93713.54 1577.756 0.
Vm 216
Misenite
K8H6(SO4)7 = 6 H+ + 7 SO4-2 + 8 K+
log_k -10.806
Nahcolite
NaHCO3 = CO3-2 + H+ + Na+
log_k -10.742
Natron
Na2CO3:10H2O = CO3-2 + 2 Na+ + 10.0000 H2O
log_k -0.825
Nesquehonite
MgCO3:3H2O = CO3-2 + Mg+2 + 3 H2O
log_k -5.167
Pentahydrite
MgSO4:5H2O = Mg+2 + SO4-2 + 5 H2O
log_k -1.285
Pirssonite
Na2Ca(CO3)2:2H2O = 2Na+ + Ca+2 + 2CO3-2 + 2 H2O
log_k -9.234
Polyhalite
K2MgCa2(SO4)4:2H2O = 2K+ + Mg+2 + 2 Ca+2 + 4SO4-2 + 2 H2O
log_k -13.744
Vm 218
Portlandite
Ca(OH)2 = Ca+2 + 2 OH-
log_k -5.190
Schoenite
K2Mg(SO4)2:6H2O = 2K+ + Mg+2 + 2 SO4-2 + 6H2O
log_k -4.328
Sylvite
KCl = K+ + Cl-
log_k 0.900
-analytic 3.984 0.0 -919.55
Vm 37.5
Syngenite
K2Ca(SO4)2:H2O = 2K+ + Ca+2 + 2SO4-2 + H2O
log_k -7.448
Thenardite
Na2SO4 = 2 Na+ + SO4-2
-log_k -0.35
Vm 52.9
Trona
Na3H(CO3)2:2H2O = 3 Na+ + H+ + 2CO3-2 + 2H2O
log_k -11.384
Vm 106
Borax
Na2(B4O5(OH)4):8H2O + 2 H+ = 4 B(OH)3 + 2 Na+ + 5 H2O
log_k 12.464
Vm 223
Boric_acid,s
B(OH)3 = B(OH)3
log_k -0.030
KB5O8:4H2O
KB5O8:4H2O + 3H2O + H+ = 5B(OH)3 + K+
log_k 4.671
K2B4O7:4H2O
K2B4O7:4H2O + H2O + 2H+ = 4B(OH)3 + 2K+
log_k 13.906
NaBO2:4H2O
NaBO2:4H2O + H+ = B(OH)3 + Na+ + 3H2O
log_k 9.568
NaB5O8:5H2O
NaB5O8:5H2O + 2H2O + H+ = 5B(OH)3 + Na+
log_k 5.895
Teepleite
Na2B(OH)4Cl + H+ = B(OH)3 + 2Na+ + Cl- + H2O
log_k 10.840
CO2(g)
CO2 = CO2
log_k -1.468
delta_h -4.776 kcal
-analytic 109.534 1.9913e-2 -6986.04 -40.83 669370
-T_c 304.2 # critical T, K
-P_c 72.80 # 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
-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
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
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
Mtg(g)
Mtg = Mtg
-analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005
T_c 190.6 ; -P_c 45.40 ; -Omega 0.008
H2Sg(g)
H2Sg = H+ + HSg-
-analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001
T_c 373.2 ; -P_c 88.20 ; -Omega 0.1
PITZER
-B0
B(OH)4- K+ 0.035
B(OH)4- Na+ -0.0427
B3O3(OH)4- K+ -0.13
B3O3(OH)4- Na+ -0.056
B4O5(OH)4-2 K+ -0.022
B4O5(OH)4-2 Na+ -0.11
Ba+2 Br- 0.31455 0 0 -0.33825E-3
Ba+2 Cl- 0.2628 0 0 0.6405E-3
Ba+2 OH- 0.17175
Br- H+ 0.1960 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
Br- Na+ 0.0973 0 0 7.692E-4
Br- Sr+2 0.331125 0 0 -0.32775E-3
Ca+2 Br- 0.3816 0 0 -5.2275E-4
Ca+2 Cl- 0.3159 0 0 -1.725E-4
Ca+2 HCO3- 0.4
Ca+2 HSO4- 0.2145
Ca+2 OH- -0.1747
Ca+2 SO4-2 0.2
CaB(OH)4+ Cl- 0.12
Cl- Fe+2 0.335925
Cl- H+ 0.1775 0 0 -3.081E-4
Cl- K+ 0.04835 0 0 5.794E-4
Cl- Li+ 0.1494 0 0 -1.685E-4
Cl- Mg+2 0.35235 0 0 -1.943E-4
Cl- MgB(OH)4+ 0.16
Cl- MgOH+ -0.1
Cl- Mn+2 0.327225
Cl- Na+ 0.0765 -777.03 -4.4706 0.008946 -3.3158E-6
Cl- Sr+2 0.2858 0 0 0.717E-3
CO3-2 K+ 0.1488 0 0 1.788E-3
CO3-2 Na+ 0.0399 0 0 1.79E-3
Fe+2 HSO4- 0.4273
Fe+2 SO4-2 0.2568
H+ HSO4- 0.2065
H+ SO4-2 0.0298
HCO3- K+ 0.0296 0 0 0.996E-3
HCO3- Mg+2 0.329
HCO3- Na+ 0.0277 0 0 1.00E-3
HCO3- Sr+2 0.12
HSO4- K+ -0.0003
HSO4- Mg+2 0.4746
HSO4- Na+ 0.0454
K+ OH- 0.1298
K+ SO4-2 0.04995 0 0 1.44E-3
Li+ OH- 0.015
Li+ SO4-2 0.136275 0 0 0.5055E-3
Mg+2 SO4-2 0.221 0 0 -0.69E-3
Mn+2 SO4-2 0.2065
Na+ OH- 0.0864 0 0 7.00E-4
Na+ SO4-2 0.01958 0 0 2.367E-3
SO4-2 Sr+2 0.200 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
Ba+2 Br- 1.56975 0 0 6.78E-3
Ba+2 Cl- 1.49625 0 0 3.2325E-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- 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 3.9E-3
Ca+2 HCO3- 2.977
Ca+2 HSO4- 2.53
Ca+2 OH- -0.2303
Ca+2 SO4-2 3.1973 0 0 5.46E-2
Cl- Fe+2 1.53225
Cl- H+ 0.2945 0 0 1.419E-4
Cl- K+ 0.2122 0 0 10.71E-4
Cl- Li+ 0.3074 0 0 5.366E-4
Cl- Mg+2 1.6815 0 0 3.6525E-3
Cl- MgOH+ 1.658
Cl- Mn+2 1.55025
Cl- Na+ 0.2664 0 0 6.1608E-5 1.0715E-6
Cl- Sr+2 1.667 0 0 2.8425E-3
CO3-2 K+ 1.43 0 0 2.051E-3
CO3-2 Na+ 1.389 0 0 2.05E-3
Fe+2 HSO4- 3.48
Fe+2 SO4-2 3.063
H+ HSO4- 0.5556
HCO3- K+ -0.013 0 0 1.104E-3
HCO3- Mg+2 0.6072
HCO3- Na+ 0.0411 0 0 1.10E-3
HSO4- K+ 0.1735
HSO4- Mg+2 1.729
HSO4- Na+ 0.398
K+ OH- 0.32
K+ SO4-2 0.7793 0 0 6.6975E-3
Li+ OH- 0.14
Li+ SO4-2 1.2705 0 0 1.41E-3
Mg+2 SO4-2 3.343 0 0 1.53E-2
Mn+2 SO4-2 2.9511
Na+ OH- 0.253 0 0 1.34E-4
Na+ SO4-2 1.113 0 0 5.6325E-3
SO4-2 Sr+2 3.1973 0 0 27.0E-3
-B2
Ca+2 OH- -5.72
Ca+2 SO4-2 -54.24 0 0 -0.516
Fe+2 SO4-2 -42.0
Mg+2 SO4-2 -37.23 0 0 -0.253
Mn+2 SO4-2 -40.0
SO4-2 Sr+2 -54.24 0 0 -0.42
-C0
B(OH)4- Na+ 0.0114
Ba+2 Br- -0.0159576
Ba+2 Cl- -0.0193782 0 0 -1.53796E-4
Br- Ca+2 -0.00257
Br- H+ 0.00827 0 0 -5.685E-5
Br- K+ -0.00180 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- Sr+2 0.00122506
Ca+2 Cl- -0.00034
Cl- Fe+2 -0.00860725
Cl- H+ 0.0008 0 0 6.213E-5
Cl- K+ -0.00084 0 0 -5.095E-5
Cl- Li+ 0.00359 0 0 -4.520E-5
Cl- Mg+2 0.00519 0 0 -1.64933E-4
Cl- Mn+2 -0.0204972
Cl- Na+ 0.00127 33.317 0.09421 -4.655E-5
Cl- Sr+2 -0.00130
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
Li+ SO4-2 -0.00399338 0 0 -2.33345E-4
Mg+2 SO4-2 0.025 0 0 0.523E-3
Mn+2 SO4-2 0.01636
Na+ OH- 0.0044 0 0 -18.94E-5
Na+ SO4-2 0.00497 0 0 -4.87904E-4
-THETA
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
B4O5(OH)4-2 Cl- 0.074
B4O5(OH)4-2 HCO3- -0.087
B4O5(OH)4-2 SO4-2 0.12
Br- OH- -0.065
Ca+2 H+ 0.092
Ca+2 K+ 0.032
Ca+2 Mg+2 0.007
Ca+2 Na+ 0.07
Cl- CO3-2 -0.02
Cl- HCO3- 0.03
Cl- HSO4- -0.006
Cl- OH- -0.05
Cl- SO4-2 0.02
CO3-2 OH- 0.1
CO3-2 SO4-2 0.02
H+ K+ 0.005
H+ Mg+2 0.1
H+ Na+ 0.036
HCO3- CO3-2 -0.04
HCO3- SO4-2 0.01
K+ Na+ -0.012
Mg+2 Na+ 0.07
Na+ Sr+2 0.051
OH- SO4-2 -0.013
-LAMDA
B(OH)3 Cl- 0.091
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
Ca+2 CO2 0.183
Cl- CO2 -0.005
CO2 HSO4- -0.003
CO2 K+ 0.051
CO2 Mg+2 0.183
CO2 Na+ 0.085
CO2 SO4-2 0.097
-ZETA
B(OH)3 Cl- H+ -0.0102
B(OH)3 Na+ SO4-2 0.046
CO2 Na+ SO4-2 -0.015
-PSI
B(OH)4- Cl- Na+ -0.0073
B3O3(OH)4- Cl- Na+ -0.024
B4O5(OH)4-2 Cl- Na+ 0.026
Br- K+ Na+ -0.0022
Br- K+ OH- -0.014
Br- Na+ H+ -0.012
Br- Na+ OH- -0.018
Ca+2 Cl- H+ -0.015
Ca+2 Cl- K+ -0.025
Ca+2 Cl- Mg+2 -0.012
Ca+2 Cl- Na+ -0.007
Ca+2 Cl- OH- -0.025
Ca+2 Cl- SO4-2 -0.018
Ca+2 Mg+2 SO4-2 0.024
Ca+2 Na+ SO4-2 -0.055
Cl- Br- K+ 0.000
Cl- CO3-2 K+ 0.004
Cl- CO3-2 Na+ 0.0085
Cl- H+ K+ -0.011
Cl- H+ Mg+2 -0.011
Cl- H+ Na+ -0.004
Cl- HCO3- Mg+2 -0.096
Cl- HCO3- Na+ -0.015
Cl- HSO4- H+ 0.013
Cl- HSO4- Na+ -0.006
Cl- K+ Mg+2 -0.022
Cl- K+ Na+ -0.0018
Cl- K+ OH- -0.006
Cl- Mg+2 MgOH+ 0.028
Cl- Mg+2 Na+ -0.012
Cl- Mg+2 SO4-2 -0.004
Cl- Na+ OH- -0.006
Cl- Na+ SO4-2 0.0014
Cl- Na+ Sr+2 -0.0021
CO3-2 HCO3- K+ 0.012
CO3-2 HCO3- Na+ 0.002
CO3-2 K+ Na+ 0.003
CO3-2 K+ OH- -0.01
CO3-2 K+ SO4-2 -0.009
CO3-2 Na+ OH- -0.017
CO3-2 Na+ SO4-2 -0.005
H+ HSO4- K+ -0.0265
H+ HSO4- Mg+2 -0.0178
H+ HSO4- Na+ -0.0129
H+ K+ Br- -0.021
H+ K+ SO4-2 0.197
HCO3- K+ Na+ -0.003
HCO3- Mg+2 SO4-2 -0.161
HCO3- Na+ SO4-2 -0.005
HSO4- K+ SO4-2 -0.0677
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
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
Na+ + X- = NaX
log_k 0.0
K+ + X- = KX
log_k 0.7
delta_h -4.3 # Jardine & Sparks, 1984
Li+ + X- = LiX
log_k -0.08
delta_h 1.4 # Merriam & Thomas, 1956
Ca+2 + 2X- = CaX2
log_k 0.8
delta_h 7.2 # Van Bladel & Gheyl, 1980
Mg+2 + 2X- = MgX2
log_k 0.6
delta_h 7.4 # Laudelout et al., 1968
Sr+2 + 2X- = SrX2
log_k 0.91
delta_h 5.5 # Laudelout et al., 1968
Ba+2 + 2X- = BaX2
log_k 0.91
delta_h 4.5 # Laudelout et al., 1968
Mn+2 + 2X- = MnX2
log_k 0.52
Fe+2 + 2X- = FeX2
log_k 0.44
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
#
# Derived constants table 10.5
#
# Magnesium
Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+
log_k -4.6
# Manganese
Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+
log_k -0.4 # table 10.5
Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+
log_k -3.5 # table 10.5
# Iron
# 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
#
#
# Anions from table 10.7
#
# Borate
Hfo_wOH + B(OH)3 = 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
#
# 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
END
MEAN GAM
CaCl2
CaSO4
CaCO3
Ca(OH)2
MgCl2
MgSO4
MgCO3
Mg(OH)2
NaCl
Na2SO4
NaHCO3
Na2CO3
NaOH
KCl
K2SO4
KHCO3
K2CO3
KOH
HCl
H2SO4
HBr
END
# For the reaction aA + bB = cC + dD,
# with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B),
# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
# Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
# hard-coded in calc_PR():
# kij CH4 CO2 H2S N2
# H2O 0.49 0.19 0.19 0.49
# =============================================================================================
# The molar volumes of solids are entered with
# -Vm vm cm3/mol
# vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted.
# Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from
# Deer, Howie and Zussman, The rock-forming minerals, Longman.
# --------------------
# Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich-
# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with
# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4
# The volume (cm3/mol) is
# Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) +
# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn)
# + z^2 / 2 * Av * f(I^0.5)
# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4
# Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899).
# 41.84 transforms cal/bar/mol into cm3/mol.
# pb is pressure in bar.
# W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the
# Born equation.
# z is charge of the solute species.
# Av is the Debye-H<>ckel limiting slope.
# a0 is the ion-size parameter in the extended Debye-H<>ckel equation:
# f(I^0.5) = I^0.5) / (1 + a0 * DH_B * I^0.5),
# a0 = -gamma x for cations, = 0 for anions.
# For details, consult ref. 1.
#
# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49<34>67.
# ref. 2: Procedures from ref. 1 using data compiled by Lalibert<72>, 2009, J. Chem. Eng. Data 54, 1725.
#
#
# =============================================================================================
# It remains the responsibility of the user to check the calculated results, for example with
# measured solubilities as a function of (P, T).
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