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iphreeqc/phreeqc.dat
David L Parkhurst f1f79b56f5 acentric factor for Hdg and H2(g). 
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# PHREEQC.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
#
#element species alk gfw_formula element_gfw
#
H H+ -1.0 H 1.008
H(0) H2 0 H
H(1) H+ -1.0 0
E e- 0 0.0 0
O H2O 0 O 16.0
O(0) O2 0 O
O(-2) H2O 0 0
Ca Ca+2 0 Ca 40.08
Mg Mg+2 0 Mg 24.312
Na Na+ 0 Na 22.9898
K K+ 0 K 39.102
Fe Fe+2 0 Fe 55.847
Fe(+2) Fe+2 0 Fe
Fe(+3) Fe+3 -2.0 Fe
Mn Mn+2 0 Mn 54.938
Mn(+2) Mn+2 0 Mn
Mn(+3) Mn+3 0 Mn
Al Al+3 0 Al 26.9815
Ba Ba+2 0 Ba 137.34
Sr Sr+2 0 Sr 87.62
Si H4SiO4 0 SiO2 28.0843
Cl Cl- 0 Cl 35.453
C CO3-2 2.0 HCO3 12.0111
C(+4) CO3-2 2.0 HCO3
C(-4) CH4 0 CH4
Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05
S SO4-2 0 SO4 32.064
S(6) SO4-2 0 SO4
S(-2) HS- 1.0 S
N NO3- 0 N 14.0067
N(+5) NO3- 0 N
N(+3) NO2- 0 N
N(0) N2 0 N
N(-3) NH4+ 0 N 14.0067
#Amm AmmH+ 0 AmmH 17.0
B H3BO3 0 B 10.81
P PO4-3 2.0 P 30.9738
F F- 0 F 18.9984
Li Li+ 0 Li 6.939
Br Br- 0 Br 79.904
Zn Zn+2 0 Zn 65.37
Cd Cd+2 0 Cd 112.4
Pb Pb+2 0 Pb 207.19
Cu Cu+2 0 Cu 63.546
Cu(+2) Cu+2 0 Cu
Cu(+1) Cu+1 0 Cu
# redox-uncoupled gases
Hdg Hdg 0 Hdg 2.016 # H2 gas
Oxg Oxg 0 Oxg 32 # O2 gas
Mtg Mtg 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+
-gamma 9.0 0
-dw 9.31e-9
e- = e-
H2O = H2O
Ca+2 = Ca+2
-gamma 5.0 0.1650
-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
Mg+2 = Mg+2
-gamma 5.5 0.20
-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
Na+ = Na+
-gamma 4.0 0.075
-gamma 4.08 0.082 # halite solubility
-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+
-gamma 3.5 0.015
-dw 1.96e-9
-Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # ref. 1
Fe+2 = Fe+2
-gamma 6.0 0
-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
Mn+2 = Mn+2
-gamma 6.0 0
-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
Al+3 = Al+3
-gamma 9.0 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.
Ba+2 = Ba+2
-gamma 5.0 0
-gamma 4.0 0.153 # Barite solubility
-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
Sr+2 = Sr+2
-gamma 5.260 0.121
-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
H4SiO4 = H4SiO4
-dw 1.10e-9
-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1
Cl- = Cl-
-gamma 3.5 0.015
-gamma 3.63 0.017 # cf. pitzer.dat
-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
-gamma 5.4 0
-dw 0.955e-9
-Vm 5.95 0 0 -5.67 6.85 0 1.37 106 -0.0343 1 # ref. 1
SO4-2 = SO4-2
-gamma 5.0 -0.04
-dw 1.07e-9
-Vm 8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # ref. 1
NO3- = NO3-
-gamma 3.0 0
-dw 1.9e-9
-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 # ref. 1
#AmmH+ = AmmH+
# -gamma 2.5 0
# -dw 1.98e-9
# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # ref. 1
H3BO3 = H3BO3
-dw 1.1e-9
-Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt
PO4-3 = PO4-3
-gamma 4.0 0
-dw 0.612e-9
-Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 # ref. 2
F- = F-
-gamma 3.5 0
-dw 1.46e-9
-Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 # ref. 2
Li+ = Li+
-gamma 6.0 0
-dw 1.03e-9
-Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138
Br- = Br-
-gamma 3.0 0
-dw 2.01e-9
-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 # ref. 2
Zn+2 = Zn+2
-gamma 5.0 0
-dw 0.715e-9
-Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 # ref. 2
Cd+2 = Cd+2
-dw 0.717e-9
-Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 # ref. 2
Pb+2 = Pb+2
-dw 0.945e-9
-Vm -.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt
Cu+2 = Cu+2
-gamma 6.0 0
-dw 0.733e-9
-Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-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
-gamma 3.5 0
-dw 5.27e-9
-Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # ref. 1
2 H2O = O2 + 4 H+ + 4 e-
-log_k -86.08
-delta_h 134.79 kcal
-dw 2.35e-9
-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
2 H+ + 2 e- = H2
-log_k -3.15
-delta_h -1.759 kcal
-dw 5.13e-9
-Vm 6.52 0.78 0.12 # supcrt
CO3-2 + H+ = HCO3-
-log_k 10.329
-delta_h -3.561 kcal
-analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9
-gamma 5.4 0
-dw 1.18e-9
-Vm 8.472 0 -11.5 0 1.56 0 0 146 3.16e-3 1 # ref. 1
CO3-2 + 2 H+ = CO2 + H2O
-log_k 16.681
-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
CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
-log_k 41.071
-delta_h -61.039 kcal
-dw 1.85e-9
-Vm 7.7
SO4-2 + H+ = HSO4-
-log_k 1.988
-delta_h 3.85 kcal
-analytic -56.889 0.006473 2307.9 19.8858
-dw 1.33e-9
-Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 # ref. 1
HS- = S-2 + H+
-log_k -12.918
-delta_h 12.1 kcal
-gamma 5.0 0
-dw 0.731e-9
SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O
-log_k 33.65
-delta_h -60.140 kcal
-gamma 3.5 0
-dw 1.73e-9
-Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt
HS- + H+ = H2S
-log_k 6.994
-delta_h -5.30 kcal
-analytical -11.17 0.02386 3279.0
-dw 2.1e-9
-Vm 7.81 2.96 -0.46 # supcrt
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
NO3- + 2 H+ + 2 e- = NO2- + H2O
-log_k 28.570
-delta_h -43.760 kcal
-gamma 3.0 0
-dw 1.91e-9
-Vm 5.5864 5.8590 3.4472 -3.0212 1.1847 # supcrt
2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O
-log_k 207.08
-delta_h -312.130 kcal
-dw 1.96e-9
-Vm 7 # Pray et al., 1952, IEC 44. 1146
NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
-log_k 119.077
-delta_h -187.055 kcal
-gamma 2.5 0
-dw 1.98e-9
-Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # ref. 1
#AmmH+ = AmmH+
# -gamma 2.5 0.0
# -dw 1.98e-9
# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # supcrt modified
NH4+ = NH3 + H+
-log_k -9.252
-delta_h 12.48 kcal
-analytic 0.6322 -0.001225 -2835.76
-dw 2.28e-9
-Vm 6.69 2.8 3.58 -2.88 1.43 # ref. 2
#AmmH+ = Amm + H+
# -log_k -9.252
# -delta_h 12.48 kcal
# -analytic 0.6322 -0.001225 -2835.76
# -dw 2.28e-9
# -Vm 6.69 2.8 3.58 -2.88 1.43 # ref. 2
NH4+ + SO4-2 = NH4SO4-
log_k 1.11
-Vm 14.0 0 -35.2 0 0 0 12.3 0 -0.141 1 # ref. 2
#AmmH+ + SO4-2 = AmmHSO4-
# -log_k 1.11
# -Vm 14.0 0 -35.2 0 0 0 12.3 0 -0.141 1 # ref. 2
H3BO3 = H2BO3- + H+
-log_k -9.24
-delta_h 3.224 kcal
H3BO3 + F- = BF(OH)3-
-log_k -0.4
-delta_h 1.850 kcal
H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O
-log_k 7.63
-delta_h 1.618 kcal
H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O
-log_k 13.67
-delta_h -1.614 kcal
H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O
-log_k 20.28
-delta_h -1.846 kcal
PO4-3 + H+ = HPO4-2
-log_k 12.346
-delta_h -3.530 kcal
-gamma 5.0 0
-dw 0.69e-9
-Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 # ref. 2
PO4-3 + 2 H+ = H2PO4-
-log_k 19.553
-delta_h -4.520 kcal
-gamma 5.4 0
-dw 0.846e-9
-Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 # ref. 2
PO4-3 + 3H+ = H3PO4
log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3
delta_h -10.1 kJ
-Vm 7.47 12.4 6.29 -3.29 0 # ref. 2
H+ + F- = HF
-log_k 3.18
-delta_h 3.18 kcal
-analytic -2.033 0.012645 429.01
-Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt
H+ + 2 F- = HF2-
-log_k 3.76
-delta_h 4.550 kcal
-Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt
Ca+2 + H2O = CaOH+ + H+
-log_k -12.78
Ca+2 + CO3-2 = CaCO3
-log_k 3.224
-delta_h 3.545 kcal
-analytic -1228.732 -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
Ca+2 + CO3-2 + H+ = CaHCO3+
-log_k 11.435
-delta_h -0.871 kcal
-analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9
-gamma 6.0 0
-dw 5.06e-10
-Vm 3.1911 .0104 5.7459 -2.7794 .3084 5.4 # supcrt
Ca+2 + SO4-2 = CaSO4
-log_k 2.25
-delta_h 1.325 kcal
-dw 4.71e-10
-Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # supcrt
Ca+2 + HSO4- = CaHSO4+
-log_k 1.08
Ca+2 + PO4-3 = CaPO4-
-log_k 6.459
-delta_h 3.10 kcal
-gamma 5.4 0.0
Ca+2 + HPO4-2 = CaHPO4
-log_k 2.739
-delta_h 3.3 kcal
Ca+2 + H2PO4- = CaH2PO4+
-log_k 1.408
-delta_h 3.4 kcal
-gamma 5.4 0.0
# Ca+2 + F- = CaF+
# -log_k 0.94
# -delta_h 4.120 kcal
# -gamma 5.5 0.0
# -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt
Mg+2 + H2O = MgOH+ + H+
-log_k -11.44
-delta_h 15.952 kcal
-gamma 6.5 0
Mg+2 + CO3-2 = MgCO3
-log_k 2.98
-delta_h 2.713 kcal
-analytic 0.9910 0.00667
-dw 4.21e-10
-Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt
Mg+2 + H+ + CO3-2 = MgHCO3+
-log_k 11.399
-delta_h -2.771 kcal
-analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9
-gamma 4.0 0
-dw 4.78e-10
-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
Mg+2 + SO4-2 = MgSO4
-log_k 2.37
-delta_h 4.550 kcal
-dw 4.45e-10
-Vm 2.4 -0.97 6.1 -2.74 # est'd
Mg+2 + PO4-3 = MgPO4-
-log_k 6.589
-delta_h 3.10 kcal
-gamma 5.4 0
Mg+2 + HPO4-2 = MgHPO4
-log_k 2.87
-delta_h 3.3 kcal
Mg+2 + H2PO4- = MgH2PO4+
-log_k 1.513
-delta_h 3.4 kcal
-gamma 5.4 0
Mg+2 + F- = MgF+
-log_k 1.82
-delta_h 3.20 kcal
-gamma 4.5 0
-Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt
Na+ + OH- = NaOH
-log_k -10 # remove this complex
Na+ + CO3-2 = NaCO3-
-log_k 1.27
-delta_h 8.91 kcal
-dw 5.85e-10
-Vm 3.89 -8.23e-4 20 -9.44 3.02 9.05e-3 3.07 0 0.0233 1 # ref. 1
Na+ + HCO3- = NaHCO3
-log_k -0.25
-delta_h -1 kcal
-dw 6.73e-10
-Vm 0.431 # ref. 1
Na+ + SO4-2 = NaSO4-
-log_k 0.7
-delta_h 1.120 kcal
-gamma 5.4 0
-dw 6.18e-10
-Vm 1e-5 16.4 -0.0678 -1.05 4.14 0 6.86 0 0.0242 0.53 # ref. 1
Na+ + HPO4-2 = NaHPO4-
-log_k 0.29
-gamma 5.4 0
-Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 # ref. 2
Na+ + F- = NaF
-log_k -0.24
-Vm 2.7483 -1.0708 6.1709 -2.7347 -.030 # supcrt
K+ + SO4-2 = KSO4-
-log_k 0.85
-delta_h 2.250 kcal
-analytical 3.106 0.0 -673.6
-gamma 5.4 0
-dw 7.46e-10
-Vm 6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # ref. 1
K+ + HPO4-2 = KHPO4-
-log_k 0.29
-gamma 5.4 0
-Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 # ref. 2
Fe+2 + H2O = FeOH+ + H+
-log_k -9.5
-delta_h 13.20 kcal
-gamma 5.0 0
Fe+2 + 3H2O = Fe(OH)3- + 3H+
-log_k -31.0
-delta_h 30.3 kcal
-gamma 5.0 0
Fe+2 + Cl- = FeCl+
-log_k 0.14
Fe+2 + CO3-2 = FeCO3
-log_k 4.38
Fe+2 + HCO3- = FeHCO3+
-log_k 2.0
Fe+2 + SO4-2 = FeSO4
-log_k 2.25
-delta_h 3.230 kcal
-Vm -13 0 123 # ref. 2
Fe+2 + HSO4- = FeHSO4+
-log_k 1.08
Fe+2 + 2HS- = Fe(HS)2
-log_k 8.95
Fe+2 + 3HS- = Fe(HS)3-
-log_k 10.987
Fe+2 + HPO4-2 = FeHPO4
-log_k 3.6
Fe+2 + H2PO4- = FeH2PO4+
-log_k 2.7
-gamma 5.4 0
Fe+2 + F- = FeF+
-log_k 1.0
Fe+2 = Fe+3 + e-
-log_k -13.02
-delta_h 9.680 kcal
-gamma 9.0 0
Fe+3 + H2O = FeOH+2 + H+
-log_k -2.19
-delta_h 10.4 kcal
-gamma 5.0 0
Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+
-log_k -5.67
-delta_h 17.1 kcal
-gamma 5.4 0
Fe+3 + 3 H2O = Fe(OH)3 + 3 H+
-log_k -12.56
-delta_h 24.8 kcal
Fe+3 + 4 H2O = Fe(OH)4- + 4 H+
-log_k -21.6
-delta_h 31.9 kcal
-gamma 5.4 0
Fe+2 + 2H2O = Fe(OH)2 + 2H+
-log_k -20.57
-delta_h 28.565 kcal
2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+
-log_k -2.95
-delta_h 13.5 kcal
3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+
-log_k -6.3
-delta_h 14.3 kcal
Fe+3 + Cl- = FeCl+2
-log_k 1.48
-delta_h 5.6 kcal
-gamma 5.0 0
Fe+3 + 2 Cl- = FeCl2+
-log_k 2.13
-gamma 5.0 0
Fe+3 + 3 Cl- = FeCl3
-log_k 1.13
Fe+3 + SO4-2 = FeSO4+
-log_k 4.04
-delta_h 3.91 kcal
-gamma 5.0 0
Fe+3 + HSO4- = FeHSO4+2
-log_k 2.48
Fe+3 + 2 SO4-2 = Fe(SO4)2-
-log_k 5.38
-delta_h 4.60 kcal
Fe+3 + HPO4-2 = FeHPO4+
-log_k 5.43
-delta_h 5.76 kcal
-gamma 5.0 0
Fe+3 + H2PO4- = FeH2PO4+2
-log_k 5.43
-gamma 5.4 0
Fe+3 + F- = FeF+2
-log_k 6.2
-delta_h 2.7 kcal
-gamma 5.0 0
Fe+3 + 2 F- = FeF2+
-log_k 10.8
-delta_h 4.8 kcal
-gamma 5.0 0
Fe+3 + 3 F- = FeF3
-log_k 14.0
-delta_h 5.4 kcal
Mn+2 + H2O = MnOH+ + H+
-log_k -10.59
-delta_h 14.40 kcal
-gamma 5.0 0
Mn+2 + 3H2O = Mn(OH)3- + 3H+
-log_k -34.8
-gamma 5.0 0
Mn+2 + Cl- = MnCl+
-log_k 0.61
-gamma 5.0 0
-Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 # ref. 2
Mn+2 + 2 Cl- = MnCl2
-log_k 0.25
-Vm 1e-5 0 144 # ref. 2
Mn+2 + 3 Cl- = MnCl3-
-log_k -0.31
-gamma 5.0 0
-Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 # ref. 2
Mn+2 + CO3-2 = MnCO3
-log_k 4.9
Mn+2 + HCO3- = MnHCO3+
-log_k 1.95
-gamma 5.0 0
Mn+2 + SO4-2 = MnSO4
-log_k 2.25
-delta_h 3.370 kcal
-Vm -1.31 -1.83 62.3 -2.7 # ref. 2
Mn+2 + 2 NO3- = Mn(NO3)2
-log_k 0.6
-delta_h -0.396 kcal
-Vm 6.16 0 29.4 0 0.9 # ref. 2
Mn+2 + F- = MnF+
-log_k 0.84
-gamma 5.0 0
Mn+2 = Mn+3 + e-
-log_k -25.51
-delta_h 25.80 kcal
-gamma 9.0 0
Al+3 + H2O = AlOH+2 + H+
-log_k -5.0
-delta_h 11.49 kcal
-analytic -38.253 0.0 -656.27 14.327
-gamma 5.4 0
-Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # ref. 2 and Barta and Hepler, 1986, Can. J. Chem. 64, 353.
Al+3 + 2 H2O = Al(OH)2+ + 2 H+
-log_k -10.1
-delta_h 26.90 kcal
-gamma 5.4 0
-analytic 88.50 0.0 -9391.6 -27.121
Al+3 + 3 H2O = Al(OH)3 + 3 H+
-log_k -16.9
-delta_h 39.89 kcal
-analytic 226.374 0.0 -18247.8 -73.597
Al+3 + 4 H2O = Al(OH)4- + 4 H+
-log_k -22.7
-delta_h 42.30 kcal
-analytic 51.578 0.0 -11168.9 -14.865
-gamma 4.5 0
Al+3 + SO4-2 = AlSO4+
-log_k 3.5
-delta_h 2.29 kcal
-gamma 4.5 0
Al+3 + 2SO4-2 = Al(SO4)2-
-log_k 5.0
-delta_h 3.11 kcal
-gamma 4.5 0
Al+3 + HSO4- = AlHSO4+2
-log_k 0.46
Al+3 + F- = AlF+2
-log_k 7.0
-delta_h 1.060 kcal
-gamma 5.4 0
Al+3 + 2 F- = AlF2+
-log_k 12.7
-delta_h 1.980 kcal
-gamma 5.4 0
Al+3 + 3 F- = AlF3
-log_k 16.8
-delta_h 2.160 kcal
Al+3 + 4 F- = AlF4-
-log_k 19.4
-delta_h 2.20 kcal
-gamma 4.5 0
# Al+3 + 5 F- = AlF5-2
# log_k 20.6
# delta_h 1.840 kcal
# Al+3 + 6 F- = AlF6-3
# log_k 20.6
# delta_h -1.670 kcal
H4SiO4 = H3SiO4- + H+
-log_k -9.83
-delta_h 6.12 kcal
-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0
-gamma 4 0
-Vm 7.94 1.0881 5.3224 -2.8240 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
-gamma 5.4 0
H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O
-log_k 30.18
-delta_h -16.260 kcal
-gamma 5.0 0
-Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt
Ba+2 + H2O = BaOH+ + H+
-log_k -13.47
-gamma 5.0 0
Ba+2 + CO3-2 = BaCO3
-log_k 2.71
-delta_h 3.55 kcal
-analytic 0.113 0.008721
-Vm .2907 -7.0717 8.5295 -2.4867 -.0300 # supcrt
Ba+2 + HCO3- = BaHCO3+
-log_k 0.982
-delta_h 5.56 kcal
-analytic -3.0938 0.013669
Ba+2 + SO4-2 = BaSO4
-log_k 2.7
Sr+2 + H2O = SrOH+ + H+
-log_k -13.29
-gamma 5.0 0
Sr+2 + CO3-2 + H+ = SrHCO3+
-log_k 11.509
-delta_h 2.489 kcal
-analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9
-gamma 5.4 0
Sr+2 + CO3-2 = SrCO3
-log_k 2.81
-delta_h 5.22 kcal
-analytic -1.019 0.012826
-Vm -.1787 -8.2177 8.9799 -2.4393 -.0300 # supcrt
Sr+2 + SO4-2 = SrSO4
-log_k 2.29
-delta_h 2.08 kcal
-Vm 6.7910 -.9666 6.1300 -2.7390 -.0010 # celestite solubility
Li+ + SO4-2 = LiSO4-
-log_k 0.64
-gamma 5.0 0
Cu+2 + e- = Cu+
-log_k 2.72
-delta_h 1.65 kcal
-gamma 2.5 0
Cu+ + 2Cl- = CuCl2-
-log_k 5.50
-delta_h -0.42 kcal
-gamma 4.0 0
Cu+ + 3Cl- = CuCl3-2
-log_k 5.70
-delta_h 0.26 kcal
-gamma 5.0 0.0
Cu+2 + CO3-2 = CuCO3
-log_k 6.73
Cu+2 + 2CO3-2 = Cu(CO3)2-2
-log_k 9.83
Cu+2 + HCO3- = CuHCO3+
-log_k 2.7
Cu+2 + Cl- = CuCl+
-log_k 0.43
-delta_h 8.65 kcal
-gamma 4.0 0
-Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 # ref. 2
Cu+2 + 2Cl- = CuCl2
-log_k 0.16
-delta_h 10.56 kcal
-Vm 26.8 0 -136 # ref. 2
Cu+2 + 3Cl- = CuCl3-
-log_k -2.29
-delta_h 13.69 kcal
-gamma 4.0 0
Cu+2 + 4Cl- = CuCl4-2
-log_k -4.59
-delta_h 17.78 kcal
-gamma 5.0 0
Cu+2 + F- = CuF+
-log_k 1.26
-delta_h 1.62 kcal
Cu+2 + H2O = CuOH+ + H+
-log_k -8.0
-gamma 4.0 0
Cu+2 + 2 H2O = Cu(OH)2 + 2 H+
-log_k -13.68
Cu+2 + 3 H2O = Cu(OH)3- + 3 H+
-log_k -26.9
Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
-log_k -39.6
2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+
-log_k -10.359
-delta_h 17.539 kcal
-analytical 2.497 0.0 -3833.0
Cu+2 + SO4-2 = CuSO4
-log_k 2.31
-delta_h 1.220 kcal
-Vm 5.21 0 -14.6 # ref. 2
Cu+2 + 3HS- = Cu(HS)3-
-log_k 25.9
Zn+2 + H2O = ZnOH+ + H+
-log_k -8.96
-delta_h 13.4 kcal
Zn+2 + 2 H2O = Zn(OH)2 + 2 H+
-log_k -16.9
Zn+2 + 3 H2O = Zn(OH)3- + 3 H+
-log_k -28.4
Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+
-log_k -41.2
Zn+2 + Cl- = ZnCl+
-log_k 0.43
-delta_h 7.79 kcal
-gamma 4.0 0
-Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 # ref. 2
Zn+2 + 2 Cl- = ZnCl2
-log_k 0.45
-delta_h 8.5 kcal
-Vm -10.1 4.57 241 -2.97 -1e-3 # ref. 2
Zn+2 + 3Cl- = ZnCl3-
-log_k 0.5
-delta_h 9.56 kcal
-gamma 4.0 0
-Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 # ref. 2
Zn+2 + 4Cl- = ZnCl4-2
-log_k 0.2
-delta_h 10.96 kcal
-gamma 5.0 0
-Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 # ref. 2
Zn+2 + H2O + Cl- = ZnOHCl + H+
-log_k -7.48
Zn+2 + 2HS- = Zn(HS)2
-log_k 14.94
Zn+2 + 3HS- = Zn(HS)3-
-log_k 16.1
Zn+2 + CO3-2 = ZnCO3
-log_k 5.3
Zn+2 + 2CO3-2 = Zn(CO3)2-2
-log_k 9.63
Zn+2 + HCO3- = ZnHCO3+
-log_k 2.1
Zn+2 + SO4-2 = ZnSO4
-log_k 2.37
-delta_h 1.36 kcal
-Vm 2.51 0 18.8 # ref. 2
Zn+2 + 2SO4-2 = Zn(SO4)2-2
-log_k 3.28
-Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 # ref. 2
Zn+2 + Br- = ZnBr+
-log_k -0.58
Zn+2 + 2Br- = ZnBr2
-log_k -0.98
Zn+2 + F- = ZnF+
-log_k 1.15
-delta_h 2.22 kcal
Cd+2 + H2O = CdOH+ + H+
-log_k -10.08
-delta_h 13.1 kcal
Cd+2 + 2 H2O = Cd(OH)2 + 2 H+
-log_k -20.35
Cd+2 + 3 H2O = Cd(OH)3- + 3 H+
-log_k -33.3
Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+
-log_k -47.35
2Cd+2 + H2O = Cd2OH+3 + H+
-log_k -9.39
-delta_h 10.9 kcal
Cd+2 + H2O + Cl- = CdOHCl + H+
-log_k -7.404
-delta_h 4.355 kcal
Cd+2 + NO3- = CdNO3+
-log_k 0.4
-delta_h -5.2 kcal
-Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 # ref. 2
Cd+2 + Cl- = CdCl+
-log_k 1.98
-delta_h 0.59 kcal
-Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 # ref. 2
Cd+2 + 2 Cl- = CdCl2
-log_k 2.6
-delta_h 1.24 kcal
-Vm 5.53 # ref. 2
Cd+2 + 3 Cl- = CdCl3-
-log_k 2.4
-delta_h 3.9 kcal
-Vm 4.6 0 83.9 0 0 0 0 0 0 1 # ref. 2
Cd+2 + CO3-2 = CdCO3
-log_k 2.9
Cd+2 + 2CO3-2 = Cd(CO3)2-2
-log_k 6.4
Cd+2 + HCO3- = CdHCO3+
-log_k 1.5
Cd+2 + SO4-2 = CdSO4
-log_k 2.46
-delta_h 1.08 kcal
-Vm 10.4 0 57.9 # ref. 2
Cd+2 + 2SO4-2 = Cd(SO4)2-2
-log_k 3.5
-Vm -6.29 0 -93 0 9.5 7 0 0 0 1 # ref. 2
Cd+2 + Br- = CdBr+
-log_k 2.17
-delta_h -0.81 kcal
Cd+2 + 2Br- = CdBr2
-log_k 2.9
Cd+2 + F- = CdF+
-log_k 1.1
Cd+2 + 2F- = CdF2
-log_k 1.5
Cd+2 + HS- = CdHS+
-log_k 10.17
Cd+2 + 2HS- = Cd(HS)2
-log_k 16.53
Cd+2 + 3HS- = Cd(HS)3-
-log_k 18.71
Cd+2 + 4HS- = Cd(HS)4-2
-log_k 20.9
Pb+2 + H2O = PbOH+ + H+
-log_k -7.71
Pb+2 + 2 H2O = Pb(OH)2 + 2 H+
-log_k -17.12
Pb+2 + 3 H2O = Pb(OH)3- + 3 H+
-log_k -28.06
Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+
-log_k -39.7
2 Pb+2 + H2O = Pb2OH+3 + H+
-log_k -6.36
Pb+2 + Cl- = PbCl+
-log_k 1.6
-delta_h 4.38 kcal
-Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt
Pb+2 + 2 Cl- = PbCl2
-log_k 1.8
-delta_h 1.08 kcal
-Vm 6.5402 8.1879 2.5318 -3.1175 -.0300 # supcrt
Pb+2 + 3 Cl- = PbCl3-
-log_k 1.7
-delta_h 2.17 kcal
-Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt
Pb+2 + 4 Cl- = PbCl4-2
-log_k 1.38
-delta_h 3.53 kcal
-Vm 16.4150 32.2997 -6.9452 -4.1143 2.3118 # supcrt
Pb+2 + CO3-2 = PbCO3
-log_k 7.24
Pb+2 + 2 CO3-2 = Pb(CO3)2-2
-log_k 10.64
Pb+2 + HCO3- = PbHCO3+
-log_k 2.9
Pb+2 + SO4-2 = PbSO4
-log_k 2.75
Pb+2 + 2 SO4-2 = Pb(SO4)2-2
-log_k 3.47
Pb+2 + 2HS- = Pb(HS)2
-log_k 15.27
Pb+2 + 3HS- = Pb(HS)3-
-log_k 16.57
3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+
-log_k -23.88
-delta_h 26.5 kcal
Pb+2 + NO3- = PbNO3+
-log_k 1.17
Pb+2 + Br- = PbBr+
-log_k 1.77
-delta_h 2.88 kcal
Pb+2 + 2Br- = PbBr2
-log_k 1.44
Pb+2 + F- = PbF+
-log_k 1.25
Pb+2 + 2F- = PbF2
-log_k 2.56
Pb+2 + 3F- = PbF3-
-log_k 3.42
Pb+2 + 4F- = PbF4-2
-log_k 3.1
PHASES
Calcite
CaCO3 = CO3-2 + Ca+2
-log_k -8.48
-delta_h -2.297 kcal
-analytic -171.9065 -0.077993 2839.319 71.595
-Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)
Aragonite
CaCO3 = CO3-2 + Ca+2
-log_k -8.336
-delta_h -2.589 kcal
-analytic -171.9773 -0.077993 2903.293 71.595
-Vm 34.04
Dolomite
CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
-log_k -17.09
-delta_h -9.436 kcal
-Vm 64.5
Siderite
FeCO3 = Fe+2 + CO3-2
-log_k -10.89
-delta_h -2.480 kcal
-Vm 29.2
Rhodochrosite
MnCO3 = Mn+2 + CO3-2
-log_k -11.13
-delta_h -1.430 kcal
-Vm 31.1
Strontianite
SrCO3 = Sr+2 + CO3-2
-log_k -9.271
-delta_h -0.400 kcal
-analytic 155.0305 0.0 -7239.594 -56.58638
-Vm 39.69
Witherite
BaCO3 = Ba+2 + CO3-2
-log_k -8.562
-delta_h 0.703 kcal
-analytic 607.642 0.121098 -20011.25 -236.4948
-Vm 46
Gypsum
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-log_k -4.58
-delta_h -0.109 kcal
-analytic 68.2401 0.0 -3221.51 -25.0627
-Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)
Anhydrite
CaSO4 = Ca+2 + SO4-2
-log_k -4.36
-delta_h -1.710 kcal
-analytic 84.90 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323.
-Vm 46.1 # 136.14 / 2.95
Celestite
SrSO4 = Sr+2 + SO4-2
-log_k -6.63
-delta_h -4.037 kcal
# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0
-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464.
-Vm 46.4
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
Hydroxyapatite
Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2
-log_k -3.421
-delta_h -36.155 kcal
-Vm 128.9
Fluorite
CaF2 = Ca+2 + 2 F-
-log_k -10.6
-delta_h 4.69 kcal
-analytic 66.348 0.0 -4298.2 -25.271
-Vm 15.7
SiO2(a)
SiO2 + 2 H2O = H4SiO4
-log_k -2.71
-delta_h 3.340 kcal
-analytic -0.26 0.0 -731.0
Chalcedony
SiO2 + 2 H2O = H4SiO4
-log_k -3.55
-delta_h 4.720 kcal
-analytic -0.09 0.0 -1032.0
-Vm 23.1
Quartz
SiO2 + 2 H2O = H4SiO4
-log_k -3.98
-delta_h 5.990 kcal
-analytic 0.41 0.0 -1309.0
-Vm 22.67
Gibbsite
Al(OH)3 + 3 H+ = Al+3 + 3 H2O
-log_k 8.11
-delta_h -22.800 kcal
Al(OH)3(a)
Al(OH)3 + 3 H+ = Al+3 + 3 H2O
-log_k 10.8
-delta_h -26.500 kcal
Kaolinite
Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3
-log_k 7.435
-delta_h -35.300 kcal
Albite
NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4
-log_k -18.002
-delta_h 25.896 kcal
Anorthite
CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4
-log_k -19.714
-delta_h 11.580 kcal
K-feldspar
KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4
-log_k -20.573
-delta_h 30.820 kcal
K-mica
KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4
-log_k 12.703
-delta_h -59.376 kcal
Chlorite(14A)
Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O
-log_k 68.38
-delta_h -151.494 kcal
Ca-Montmorillonite
Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+
-log_k -45.027
-delta_h 58.373 kcal
Talc
Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4
-log_k 21.399
-delta_h -46.352 kcal
Illite
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
Chrysotile
Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2
-log_k 32.2
-delta_h -46.800 kcal
-analytic 13.248 0.0 10217.1 -6.1894
Sepiolite
Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
-log_k 15.760
-delta_h -10.700 kcal
Sepiolite(d)
Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
-log_k 18.66
Hematite
Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
-log_k -4.008
-delta_h -30.845 kcal
Goethite
FeOOH + 3 H+ = Fe+3 + 2 H2O
-log_k -1.0
-delta_h -14.48 kcal
Fe(OH)3(a)
Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
-log_k 4.891
Pyrite
FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS-
-log_k -18.479
-delta_h 11.300 kcal
FeS(ppt)
FeS + H+ = Fe+2 + HS-
-log_k -3.915
Mackinawite
FeS + H+ = Fe+2 + HS-
-log_k -4.648
Sulfur
S + 2H+ + 2e- = H2S
-log_k 4.882
-delta_h -9.5 kcal
Vivianite
Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O
-log_k -36.0
Pyrolusite # H2O added for surface calc's
MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O
-log_k 41.38
-delta_h -65.110 kcal
Hausmannite
Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O
-log_k 61.03
-delta_h -100.640 kcal
Manganite
MnOOH + 3 H+ + e- = Mn+2 + 2 H2O
-log_k 25.34
Pyrochroite
Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
-log_k 15.2
Halite
NaCl = Cl- + Na+
log_k 1.570
-delta_h 1.37
#-analytic -713.4616 -.1201241 37302.21 262.4583 -2106915.
-Vm 27.1
Sylvite
KCl = K+ + Cl-
log_k 0.900
-delta_h 8.5
# -analytic 3.984 0.0 -919.55
Vm 37.5
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 72.86 # 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
-P_c 217.60
-Omega 0.344
-analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6
# Gases from LLNL...
O2(g)
O2 = O2
-log_k -2.8983
-analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5
-T_c 154.6
-P_c 49.80
-Omega 0.021
H2(g)
H2 = H2
-log_k -3.1050
-delta_h -4.184 kJ
-analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5
-T_c 33.2
-P_c 12.80
-Omega -0.225
N2(g)
N2 = N2
-log_k -3.1864
-analytic -58.453 1.818e-3 3199 17.909 -27460
-T_c 126.2
-P_c 33.50
-Omega 0.039
H2S(g)
H2S = H+ + HS-
-log_k -7.9759
-analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56
-T_c 373.2
-P_c 88.20
-Omega 0.1
CH4(g)
CH4 = CH4
-log_k -2.8502
-analytic -24.027 4.7146e-3 372.27 6.4264 2.3362e5
-T_c 190.6
-P_c 45.40
-Omega 0.008
NH3(g)
NH3 = NH3
-log_k 1.7966
-analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192
-T_c 405.6
-P_c 111.3
-Omega 0.25
#Amm(g)
# Amm = Amm
# -log_k 1.7966
# -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192
# -T_c 405.6
# -P_c 111.3
# -Omega 0.25
# redox-uncoupled gases
Oxg(g)
Oxg = Oxg
-analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5
-T_c 154.6 ; -P_c 49.80 ; -Omega 0.021
Hdg(g)
Hdg = Hdg
-analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5
-T_c 33.2 ; -P_c 12.80 ; -Omega -0.225
Ntg(g)
Ntg = Ntg
-analytic -58.453 1.81800e-3 3199 17.909 -27460
T_c 126.2 ; -P_c 33.50 ; -Omega 0.039
Mtg(g)
Mtg = Mtg
-analytic -24.027 4.7146e-3 3.7227e2 6.4264 2.3362e5
-T_c 190.6 ; -P_c 45.40 ; -Omega 0.008
H2Sg(g)
H2Sg = H+ + HSg-
-analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56
-T_c 373.2 ; -P_c 88.20 ; -Omega 0.1
Melanterite
FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2
-log_k -2.209
-delta_h 4.910 kcal
-analytic 1.447 -0.004153 0.0 0.0 -214949.0
Alunite
KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O
-log_k -1.4
-delta_h -50.250 kcal
Jarosite-K
KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2
-log_k -9.21
-delta_h -31.280 kcal
Zn(OH)2(e)
Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
-log_k 11.5
Smithsonite
ZnCO3 = Zn+2 + CO3-2
-log_k -10.0
-delta_h -4.36 kcal
Sphalerite
ZnS + H+ = Zn+2 + HS-
-log_k -11.618
-delta_h 8.250 kcal
Willemite 289
Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4
-log_k 15.33
-delta_h -33.37 kcal
Cd(OH)2
Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
-log_k 13.65
Otavite 315
CdCO3 = Cd+2 + CO3-2
-log_k -12.1
-delta_h -0.019 kcal
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
Cerrusite 365
PbCO3 = Pb+2 + CO3-2
-log_k -13.13
-delta_h 4.86 kcal
Anglesite 384
PbSO4 = Pb+2 + SO4-2
-log_k -7.79
-delta_h 2.15 kcal
Pb(OH)2 389
Pb(OH)2 + 2H+ = Pb+2 + 2H2O
-log_k 8.15
-delta_h -13.99 kcal
EXCHANGE_MASTER_SPECIES
X X-
EXCHANGE_SPECIES
X- = X-
-log_k 0.0
Na+ + X- = NaX
-log_k 0.0
-gamma 4.08 0.082
K+ + X- = KX
-log_k 0.7
-gamma 3.5 0.015
-delta_h -4.3 # Jardine & Sparks, 1984
Li+ + X- = LiX
-log_k -0.08
-gamma 6.0 0
-delta_h 1.4 # Merriam & Thomas, 1956
# !!!!!
# H+ + X- = HX
# -log_k 1.0
# -gamma 9.0 0
NH4+ + X- = NH4X
-log_k 0.6
-gamma 2.5 0
-delta_h -2.4 # Laudelout et al., 1968
# AmmH+ + X- = AmmHX
# -log_k 0.6
# -gamma 2.5 0
# -delta_h -2.4 # Laudelout et al., 1968
Ca+2 + 2X- = CaX2
-log_k 0.8
-gamma 5.0 0.165
-delta_h 7.2 # Van Bladel & Gheyl, 1980
Mg+2 + 2X- = MgX2
-log_k 0.6
-gamma 5.5 0.2
-delta_h 7.4 # Laudelout et al., 1968
Sr+2 + 2X- = SrX2
-log_k 0.91
-gamma 5.26 0.121
-delta_h 5.5 # Laudelout et al., 1968
Ba+2 + 2X- = BaX2
-log_k 0.91
-gamma 4.0 0.153
-delta_h 4.5 # Laudelout et al., 1968
Mn+2 + 2X- = MnX2
-log_k 0.52
-gamma 6.0 0
Fe+2 + 2X- = FeX2
-log_k 0.44
-gamma 6.0 0
Cu+2 + 2X- = CuX2
-log_k 0.6
-gamma 6.0 0
Zn+2 + 2X- = ZnX2
-log_k 0.8
-gamma 5.0 0
Cd+2 + 2X- = CdX2
-log_k 0.8
-gamma 0.0 0
Pb+2 + 2X- = PbX2
-log_k 1.05
-gamma 0.0 0
Al+3 + 3X- = AlX3
-log_k 0.41
-gamma 9.0 0
AlOH+2 + 2X- = AlOHX2
-log_k 0.89
-gamma 0.0 0
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
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
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 -17.6
# 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
#
# 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
# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096
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
#
# Anions from table 10.7
#
# 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
#
# 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 D&M model
#
Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O
-log_k 12.56
Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O
-log_k 20.62
RATES
#######
# Example of quartz kinetic rates block:
#KINETICS
#Quartz
#-m0 158.8 # 90 % Qu
#-parms 23.13 1.5
#-step 3.1536e8 in 10
#-tol 1e-12
# Rate definition:
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
#2 rem sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259)
#4 rem parm(1) = A (m2) recalc's to mol/s
#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) * parm(2) * (m/m0)^0.67 * 10^-pk_w * (1 - SR("Quartz"))
# Integrate...
50 save moles * time
-end
###########
#K-feldspar
###########
# Example of KINETICS data block for K-feldspar rate:
# KINETICS 1
# K-feldspar
# -m0 2.16 # 10% K-fsp, 0.1 mm cubes
# -m 1.94
# -parms 1.36e4 0.1
K-feldspar
-start
#1 rem specific rate from Sverdrup, 1990, in kmol/m2/s
#2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw)
#3 rem parm(2) = corrects for field rate relative to lab rate
#4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298)
10 dif_temp = 1/TK - 1/298
20 pk_H = 12.5 + 3134 * dif_temp
30 pk_w = 15.3 + 1838 * dif_temp
40 pk_OH = 14.2 + 3134 * dif_temp
50 pk_CO2 = 14.6 + 1677 * dif_temp
#60 pk_org = 13.9 + 1254 * dif_temp # rate increase with DOC
70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3
71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6
#72 rate = rate + 10^-pk_org * TOT("DOC")^0.4
80 moles = parm(1) * parm(2) * rate * (1 - SR("K-feldspar")) * time
81 rem decrease rate on precipitation
90 if SR("K-feldspar") > 1 then moles = moles * 0.1
100 save moles
-end
###########
#Albite
###########
# Example of KINETICS data block for Albite rate:
# KINETICS 1
# Albite
# -m0 0.43 # 2% Albite, 0.1 mm cubes
# -parms 2.72e3 0.1
Albite
-start
#1 rem specific rate from Sverdrup, 1990, in kmol/m2/s
#2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw)
#3 rem parm(2) = corrects for field rate relative to lab rate
#4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298)
10 dif_temp = 1/TK - 1/298
20 pk_H = 12.5 + 3359 * dif_temp
30 pk_w = 14.8 + 2648 * dif_temp
40 pk_OH = 13.7 + 3359 * dif_temp
#41 rem ^12.9 in Sverdrup, but larger than for oligoclase...
50 pk_CO2 = 14.0 + 1677 * dif_temp
#60 pk_org = 12.5 + 1254 * dif_temp # ...rate increase for DOC
70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3
71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6
#72 rate = rate + 10^-pk_org * TOT("DOC")^0.4
80 moles = parm(1) * parm(2) * rate * (1 - SR("Albite")) * time
81 rem decrease rate on precipitation
90 if SR("Albite") > 1 then moles = moles * 0.1
100 save moles
-end
########
#Calcite
########
# Example of KINETICS data block for calcite rate:
# KINETICS 1
# Calcite
# -tol 1e-8
# -m0 3.e-3
# -m 3.e-3
# -parms 50 0.6
Calcite
-start
1 rem parm(1) = A/V, 1/dm 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 / (273.16 + tc) )
40 k2 = 10^(2.84 - 2177.0 / (273.16 + tc) )
50 if tc <= 25 then k3 = 10^(-5.86 - 317.0 / (273.16 + tc) )
60 if tc > 25 then k3 = 10^(-1.1 - 1737.0 / (273.16 + tc) )
70 t = 1
80 if m0 > 0 then t = m/m0
90 if t = 0 then t = 1
100 moles = parm(1) * 0.1 * (t)^parm(2)
110 moles = moles * (k1 * act("H+") + k2 * act("CO2") + k3 * act("H2O"))
120 moles = moles * (1 - 10^(2/3*si_cc))
130 moles = moles * time
140 if (moles > m) then moles = m
150 if (moles >= 0) then goto 200
160 temp = tot("Ca")
170 mc = tot("C(4)")
180 if mc < temp then temp = mc
190 if -moles > temp then moles = -temp
200 save moles
-end
#######
#Pyrite
#######
# Example of KINETICS data block for pyrite rate:
# KINETICS 1
# Pyrite
# -tol 1e-8
# -m0 5.e-4
# -m 5.e-4
# -parms -5.0 0.1 .5 -0.11
Pyrite
-start
1 rem parm(1) = log10(A/V, 1/dm) parm(2) = exp for (m/m0)
2 rem parm(3) = exp for O2 parm(4) = exp for H+
10 if (m <= 0) then goto 200
20 if (si("Pyrite") >= 0) then goto 200
30 rate = -10.19 + parm(1) + parm(3)*lm("O2") + parm(4)*lm("H+") + parm(2)*log10(m/m0)
40 moles = 10^rate * time
50 if (moles > m) then moles = m
60 if (moles >= (mol("O2")/3.5)) then moles = mol("O2")/3.5
200 save moles
-end
##########
#Organic_C
##########
# Example of KINETICS data block for Organic_C rate:
# KINETICS 1
# Organic_C
# -formula C
# -tol 1e-8
# # m in mol/kgw
# -m0 5e-3
# -m 5e-3
Organic_C
-start
10 if (m <= 0) then goto 200
20 mO2 = mol("O2")
30 mNO3 = tot("N(5)")
40 mSO4 = tot("S(6)")
50 rate = 1.57e-9*mO2/(2.94e-4 + mO2) + 1.67e-11*mNO3/(1.55e-4 + mNO3)
60 rate = rate + 1.e-13*mSO4/(1.e-4 + mSO4)
70 moles = rate * m * (m/m0) * time
80 if (moles > m) then moles = m
200 save moles
-end
###########
#Pyrolusite
###########
#
# Postma, and Appelo., GCA 64, 1237
#
# Example of KINETICS data block for Pyrolusite
# KINETICS 1-12
# Pyrolusite
# -tol 1.e-7
# -m0 0.1
# -m 0.1
Pyrolusite
-start
5 if (m <= 0.0) then goto 200
7 sr_pl = sr("Pyrolusite")
9 if abs(1 - sr_pl) < 0.1 then goto 200
10 if (sr_pl > 1.0) then goto 100
#20 rem initially 1 mol Fe+2 = 0.5 mol pyrolusite. k*A/V = 1/time (3 cells)
#22 rem time (3 cells) = 1.432e4. 1/time = 6.98e-5
30 Fe_t = tot("Fe(2)")
32 if Fe_t < 1.e-8 then goto 200
40 moles = 6.98e-5 * Fe_t * (m/m0)^0.67 * time * (1 - sr_pl)
50 if moles > Fe_t / 2 then moles = Fe_t / 2
70 if moles > m then moles = m
90 goto 200
100 Mn_t = tot("Mn")
110 moles = 2e-3 * 6.98e-5 * (1-sr_pl) * time
120 if moles <= -Mn_t then moles = -Mn_t
200 save moles
-end
END
# 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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