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git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8191 1feff8c3-07ed-0310-ac33-dd36852eb9cd
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David L Parkhurst 2013-11-15 22:14:04 +00:00
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Amm.dat
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@ -8,105 +8,104 @@ SOLUTION_MASTER_SPECIES
#element species alk gfw_formula element_gfw
#
H H+ -1.0 H 1.008
H(0) H2 0.0 H
H(1) H+ -1.0 0.0
E e- 0.0 0.0 0.0
O H2O 0.0 O 16.0
O(0) O2 0.0 O
O(-2) H2O 0.0 0.0
Ca Ca+2 0.0 Ca 40.08
Mg Mg+2 0.0 Mg 24.312
Na Na+ 0.0 Na 22.9898
K K+ 0.0 K 39.102
Fe Fe+2 0.0 Fe 55.847
Fe(+2) Fe+2 0.0 Fe
H(0) H2 0 H2
H(1) H+ -1.0 0
E e- 0 0.0 0
O H2O 0 O 16.0
O(0) O2 0 O2
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 0.0 Mn 54.938
Mn(+2) Mn+2 0.0 Mn
Mn(+3) Mn+3 0.0 Mn
Al Al+3 0.0 Al 26.9815
Ba Ba+2 0.0 Ba 137.34
Sr Sr+2 0.0 Sr 87.62
Si H4SiO4 0.0 SiO2 28.0843
Cl Cl- 0.0 Cl 35.453
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 0.0 CH4
C(-4) CH4 0 CH4
Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05
S SO4-2 0.0 SO4 32.064
S(6) SO4-2 0.0 SO4
S SO4-2 0 SO4 32.064
S(6) SO4-2 0 SO4
S(-2) HS- 1.0 S
N NO3- 0.0 N 14.0067
N(+5) NO3- 0.0 N
N(+3) NO2- 0.0 N
N(0) N2 0.0 N
N NO3- 0 N 14.0067
N(+5) NO3- 0 NO3
N(+3) NO2- 0 NO2
N(0) N2 0 N2
# N(-3) NH4+ NH4 14.0067
Amm AmmH+ 0.0 AmmH 17.0
B H3BO3 0.0 B 10.81
Amm AmmH+ 0 AmmH 17.0
B H3BO3 0 B 10.81
P PO4-3 2.0 P 30.9738
F F- 0.0 F 18.9984
Li Li+ 0.0 Li 6.939
Br Br- 0.0 Br 79.904
Zn Zn+2 0.0 Zn 65.37
Cd Cd+2 0.0 Cd 112.4
Pb Pb+2 0.0 Pb 207.19
Cu Cu+2 0.0 Cu 63.546
Cu(+2) Cu+2 0.0 Cu
Cu(+1) Cu+1 0.0 Cu
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 # 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
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 0.0
-gamma 9.0 0
-dw 9.31e-9
e- = e-
H2O = H2O
Ca+2 = Ca+2
-gamma 5.0 0.1650
# -gamma 4.5 0.23 # anhydrite in NaCl solutions, Freyer and Voigt, 2004, GCA 68, 307
-dw 0.793e-9
-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # supcrt modified
-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 # supcrt modified
-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 # supcrt modified
-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
# -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 # supcrt modified
-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 0.0
-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 # supcrt modified
-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 0.0
-gamma 6.0 0
-dw 0.688e-9
-Vm -.1016 -8.0295 8.9060 -2.4471 1.4006 6 # supcrt
-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 0.0
-gamma 9.0 0
-dw 0.559e-9
-Vm -3.3404 -17.1108 14.9917 -2.0716 2.8711 9 # supcrt
-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 # supcrt modified
-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
-dw 0.794e-9
-gamma 5.260 0.121
-Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 # supcrt modified
-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
@ -114,56 +113,56 @@ 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 # supcrt modified
-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 0.0
-gamma 5.4 0
-dw 0.955e-9
-Vm 5.95 0 0 -5.67 6.85 0 1.37 106 -0.0343 1 # supcrt modified
-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 # supcrt modified
-Vm 8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # ref. 1
NO3- = NO3-
-gamma 3.0 0.0
-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 # supcrt modified
-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 # ref. 1
AmmH+ = AmmH+
-gamma 2.5 0.0
-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 # supcrt modified
-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 0.0
-gamma 4.0 0
-dw 0.612e-9
-Vm -.5259 -9.0654 9.3131 -2.4042 5.6114 # supcrt
-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 0.0
-gamma 3.5 0
-dw 1.46e-9
-Vm .6870 1.3588 7.6033 -2.8352 1.787 # supcrt
-Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 # ref. 2
Li+ = Li+
-gamma 6.0 0.0
-gamma 6.0 0
-dw 1.03e-9
-Vm -.0237 -.0690 11.5800 -2.7761 .4862 6 # supcrt
-Vm -0.355 -0.069 10.5 -2.78 0.369 1.34 0 101 0 0.127 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138, I.S. < 7.5
Br- = Br-
-gamma 3.0 0.0
-gamma 3.0 0
-dw 2.01e-9
-Vm 5.2690 6.5940 4.7450 -3.1430 1.3858 # supcrt
-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 0.0
-gamma 5.0 0
-dw 0.715e-9
-Vm -1.0677 -10.3884 9.8331 -2.3495 1.4574 5 # supcrt
-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 .0537 -10.7080 16.5176 -2.3363 1.2528 5 # supcrt
-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 0.0
-gamma 6.0 0
-dw 0.733e-9
-Vm -1.1021 -10.4726 9.8662 -2.3461 1.4769 6 # supcrt
-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
@ -183,9 +182,9 @@ H2Sg = H2Sg # H2S
# aqueous species
H2O = OH- + H+
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
-gamma 3.5 0.0
-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 # supcrt modified
-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
@ -200,15 +199,15 @@ 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 0.0
-gamma 5.4 0
-dw 1.18e-9
-Vm 8.472 0 -11.5 0 1.56 0 0 146 3.16e-3 1 # supcrt modified
-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 # supcrt modified
-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
@ -217,18 +216,18 @@ CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
SO4-2 + H+ = HSO4-
-log_k 1.988
-delta_h 3.85 kcal
-analytic -56.889 0.006473 2307.9 19.8858 0.0
-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 # supcrt modified
-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 0.0
-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 0.0
-gamma 3.5 0
-dw 1.73e-9
-Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt
HS- + H+ = H2S
@ -246,7 +245,7 @@ H2Sg = HSg- + H+
NO3- + 2 H+ + 2 e- = NO2- + H2O
-log_k 28.570
-delta_h -43.760 kcal
-gamma 3.0 0.0
-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
@ -259,15 +258,16 @@ AmmH+ = Amm + H+
-delta_h 12.48 kcal
-analytic 0.6322 -0.001225 -2835.76
-dw 2.28e-9
-Vm 5.09 2.8 8.62 -2.88 -0.05 # supcrt
-Vm 6.69 2.8 3.58 -2.88 1.43 # ref. 2
#NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O
# -log_k 119.077
# -delta_h -187.055 kcal
# -gamma 2.5 0.0
# -Vm 4.371 2.345 7.125 -2.88 0.707 3 -0.937 52.99 4.27e-3 1 # supcrt modified
# -gamma 2.5 0
# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # ref. 1
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
@ -286,15 +286,19 @@ H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O
PO4-3 + H+ = HPO4-2
-log_k 12.346
-delta_h -3.530 kcal
-gamma 5.0 0.0
-gamma 5.0 0
-dw 0.69e-9
-Vm 3.6315 1.0857 5.3233 -2.8239 3.3363 # supcrt
-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 0.0
-gamma 5.4 0
-dw 0.846e-9
-Vm 6.4875 8.0594 2.5823 -3.1122 1.3003 # supcrt
-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
@ -316,7 +320,7 @@ 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 0.0
-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
@ -340,12 +344,12 @@ Ca+2 + H2PO4- = CaH2PO4+
# Ca+2 + F- = CaF+
# -log_k 0.94
# -delta_h 4.120 kcal
# -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt
# -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 0.0
-gamma 6.5 0
Mg+2 + CO3-2 = MgCO3
-log_k 2.98
-delta_h 2.713 kcal
@ -356,9 +360,9 @@ 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
-gamma 4.0 0.0
Mg+2 + SO4-2 = MgSO4
-log_k 2.37
-delta_h 4.550 kcal
@ -367,40 +371,41 @@ Mg+2 + SO4-2 = MgSO4
Mg+2 + PO4-3 = MgPO4-
-log_k 6.589
-delta_h 3.10 kcal
-gamma 5.4 0.0
-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 0.0
-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
-gamma 4.5 0.0
Na+ + OH- = NaOH
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
-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
-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
-gamma 5.4 0.0
-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 0.0
-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
@ -408,20 +413,21 @@ 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
-gamma 5.4 0.0
-Vm 6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # supcrt modified
-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 0.0
-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 0.0
-gamma 5.0 0
Fe+2 + 3H2O = Fe(OH)3- + 3H+
-log_k -31.0
-delta_h 30.3 kcal
-gamma 5.0 0.0
-gamma 5.0 0
Fe+2 + Cl- = FeCl+
-log_k 0.14
Fe+2 + CO3-2 = FeCO3
@ -431,6 +437,7 @@ Fe+2 + HCO3- = FeHCO3+
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
@ -441,28 +448,28 @@ Fe+2 + HPO4-2 = FeHPO4
-log_k 3.6
Fe+2 + H2PO4- = FeH2PO4+
-log_k 2.7
-gamma 5.4 0.0
-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 0.0
-gamma 9.0 0
Fe+3 + H2O = FeOH+2 + H+
-log_k -2.19
-delta_h 10.4 kcal
-gamma 5.0 0.0
-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 0.0
-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 0.0
-gamma 5.4 0
Fe+2 + 2H2O = Fe(OH)2 + 2H+
-log_k -20.57
-delta_h 28.565 kcal
@ -475,16 +482,16 @@ Fe+2 + 2H2O = Fe(OH)2 + 2H+
Fe+3 + Cl- = FeCl+2
-log_k 1.48
-delta_h 5.6 kcal
-gamma 5.0 0.0
-gamma 5.0 0
Fe+3 + 2 Cl- = FeCl2+
-log_k 2.13
-gamma 5.0 0.0
-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 0.0
-gamma 5.0 0
Fe+3 + HSO4- = FeHSO4+2
-log_k 2.48
Fe+3 + 2 SO4-2 = Fe(SO4)2-
@ -493,67 +500,70 @@ Fe+3 + 2 SO4-2 = Fe(SO4)2-
Fe+3 + HPO4-2 = FeHPO4+
-log_k 5.43
-delta_h 5.76 kcal
-gamma 5.0 0.0
-gamma 5.0 0
Fe+3 + H2PO4- = FeH2PO4+2
-log_k 5.43
-gamma 5.4 0.0
-gamma 5.4 0
Fe+3 + F- = FeF+2
-log_k 6.2
-delta_h 2.7 kcal
-gamma 5.0 0.0
-gamma 5.0 0
Fe+3 + 2 F- = FeF2+
-log_k 10.8
-delta_h 4.8 kcal
-gamma 5.0 0.0
-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 0.0
-gamma 5.0 0
Mn+2 + 3H2O = Mn(OH)3- + 3H+
-log_k -34.8
-gamma 5.0 0.0
-gamma 5.0 0
Mn+2 + Cl- = MnCl+
-log_k 0.61
-Vm 2.7448 -1.0793 6.1743 -2.7344 .3686 # supcrt
-gamma 5.0 0.0
-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 0.0
-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 0.0
-gamma 5.0 0
Mn+2 + SO4-2 = MnSO4
-log_k 2.25
-delta_h 3.370 kcal
-Vm 2.4377 -1.8292 6.4690 -2.7034 -.0300 # supcrt
-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 0.0
-gamma 5.0 0
Mn+2 = Mn+3 + e-
-log_k -25.51
-delta_h 25.80 kcal
-gamma 9.0 0.0
-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
-Vm -1.4649 -11.3582 10.2143 -2.3095 1.6668 5.4 # supcrt
-gamma 5.4 0.0
-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
-gamma 5.4 0.0
Al+3 + 3 H2O = Al(OH)3 + 3 H+
-log_k -16.9
-delta_h 39.89 kcal
@ -562,32 +572,32 @@ 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 0.0
-gamma 4.5 0
Al+3 + SO4-2 = AlSO4+
-log_k 3.5
-delta_h 2.29 kcal
-gamma 4.5 0.0
-gamma 4.5 0
Al+3 + 2SO4-2 = Al(SO4)2-
-log_k 5.0
-delta_h 3.11 kcal
-gamma 4.5 0.0
-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 0.0
-gamma 5.4 0
Al+3 + 2 F- = AlF2+
-log_k 12.7
-delta_h 1.980 kcal
-gamma 5.4 0.0
-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 0.0
-gamma 4.5 0
# Al+3 + 5 F- = AlF5-2
# log_k 20.6
# delta_h 1.840 kcal
@ -598,21 +608,21 @@ 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
-gamma 4 0.0
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 0.0
-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
-gamma 5.0 0.0
Ba+2 + H2O = BaOH+ + H+
-log_k -13.47
-gamma 5.0 0.0
-gamma 5.0 0
Ba+2 + CO3-2 = BaCO3
-log_k 2.71
-delta_h 3.55 kcal
@ -621,17 +631,17 @@ Ba+2 + CO3-2 = BaCO3
Ba+2 + HCO3- = BaHCO3+
-log_k 0.982
-delta_h 5.56 kcal
-analytical -3.0938 0.013669 0.0 0.0 0.0
-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 0.0
-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 0.0
-gamma 5.4 0
Sr+2 + CO3-2 = SrCO3
-log_k 2.81
-delta_h 5.22 kcal
@ -643,15 +653,15 @@ Sr+2 + SO4-2 = SrSO4
-Vm 6.7910 -.9666 6.1300 -2.7390 -.0010 # celestite solubility
Li+ + SO4-2 = LiSO4-
-log_k 0.64
-gamma 5.0 0.0
-gamma 5.0 0
Cu+2 + e- = Cu+
-log_k 2.72
-delta_h 1.65 kcal
-gamma 2.5 0.0
-gamma 2.5 0
Cu+ + 2Cl- = CuCl2-
-log_k 5.50
-delta_h -0.42 kcal
-gamma 4.0 0.0
-gamma 4.0 0
Cu+ + 3Cl- = CuCl3-2
-log_k 5.70
-delta_h 0.26 kcal
@ -660,29 +670,31 @@ 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+
Cu+2 + HCO3- = CuHCO3+
-log_k 2.7
Cu+2 + Cl- = CuCl+
-log_k 0.43
-delta_h 8.65 kcal
-gamma 4.0 0.0
-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 0.0
-gamma 4.0 0
Cu+2 + 4Cl- = CuCl4-2
-log_k -4.59
-delta_h 17.78 kcal
-gamma 5.0 0.0
-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 0.0
-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+
@ -692,10 +704,11 @@ Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+
-log_k -10.359
-delta_h 17.539 kcal
-analytical 2.497 0.0 -3833.0 0.0 0.0
-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+
@ -710,22 +723,22 @@ Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+
Zn+2 + Cl- = ZnCl+
-log_k 0.43
-delta_h 7.79 kcal
-Vm 1.5844 -3.9128 7.2879 -2.6172 .2025 4
-gamma 4.0 0.0
-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 5.0570 4.5665 3.9552 -2.9678 -.0010
-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
-Vm 9.5417 15.5168 -.3487 -3.4205 1.2513
-gamma 4.0 0.0
-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
-Vm 14.6628 28.0213 -5.2636 -3.9374 2.6662
-gamma 5.0 0.0
-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
@ -741,8 +754,10 @@ Zn+2 + HCO3- = ZnHCO3+
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
@ -768,15 +783,19 @@ Cd+2 + H2O + Cl- = CdOHCl + H+
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
@ -786,8 +805,10 @@ Cd+2 + HCO3- = CdHCO3+
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
@ -818,19 +839,19 @@ Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+
Pb+2 + Cl- = PbCl+
-log_k 1.6
-delta_h 4.38 kcal
-Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6
-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
-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
-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
-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
@ -1221,17 +1242,17 @@ EXCHANGE_SPECIES
Li+ + X- = LiX
-log_k -0.08
-gamma 6.0 0.0
-gamma 6.0 0
-delta_h 1.4 # Merriam & Thomas, 1956
# !!!!!
# H+ + X- = HX
# -log_k 1.0
# -gamma 9.0 0.0
# -gamma 9.0 0
AmmH+ + X- = AmmHX
-log_k 0.6
-gamma 2.5 0.0
-gamma 2.5 0
-delta_h -2.4 # Laudelout et al., 1968
Ca+2 + 2X- = CaX2
@ -1256,35 +1277,35 @@ EXCHANGE_SPECIES
Mn+2 + 2X- = MnX2
-log_k 0.52
-gamma 6.0 0.0
-gamma 6.0 0
Fe+2 + 2X- = FeX2
-log_k 0.44
-gamma 6.0 0.0
-gamma 6.0 0
Cu+2 + 2X- = CuX2
-log_k 0.6
-gamma 6.0 0.0
-gamma 6.0 0
Zn+2 + 2X- = ZnX2
-log_k 0.8
-gamma 5.0 0.0
-gamma 5.0 0
Cd+2 + 2X- = CdX2
-log_k 0.8
-gamma 0.0 0.0
-gamma 0.0 0
Pb+2 + 2X- = PbX2
-log_k 1.05
-gamma 0.0 0.0
-gamma 0.0 0
Al+3 + 3X- = AlX3
-log_k 0.41
-gamma 9.0 0.0
-gamma 9.0 0
AlOH+2 + 2X- = AlOHX2
-log_k 0.89
-gamma 0.0 0.0
-gamma 0.0 0
SURFACE_MASTER_SPECIES
Hfo_s Hfo_sOH
@ -1299,7 +1320,7 @@ 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
@ -1310,7 +1331,7 @@ 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
@ -1675,32 +1696,17 @@ END
# 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 (i.e. of the dielectric constant of water (f(P, T), see below).
# Born equation.
# z is charge of the solute species.
# Av is the Debye-Hueckel limiting slope.
# a0 is the ion-size parameter in the extended Debye-Hueckel equation:
# Av is the Debye-Hückel limiting slope.
# a0 is the ion-size parameter in the extended Debye-Hückel equation:
# f(I^0.5) = I^0.5) / (1 + a0 * DH_B * I^0.5),
# a0 = -gamma x for cations, = 0 for anions.
# Av (P, T) is calculated using the dielectric constant of water from Bradley and Pitzer, 1979, JPC 83, 1599,
# and the compressibility of pure water.
# The density of pure water at water saturation pressure is calculated with eqn 2.6 from
# Wagner and Pruss, 2002, J. Phys. Chem. Ref. Data 31, 387. At higher P,T with polynomials
# interpolated from IAPWS table 3 (2007).
# For details, consult ref. 1.
#
# Data for species' parameters, commented with ‘# supcrt modified’, were fitted from data
# compiled by Laliberte, 2009, J. Chem. Eng. Data 54, 1725, + additions, see Appelo, Parkhurst and Post (in prep.)
# H+ has the reference volume of 0 at all P, T and I.
# For Cl-, parameters were obtained from densities of HCl solutions up to 176 oC, 1 - 280 atm.
# The numbers for cations were extracted from the densities of cation-Cl-solutions.
# Other anions and OH- then follow from the measured densities of cation-anion solutions.
# Water dissociation was fitted from Bandura and Lvov, 2006, J. Phys. Chem. Ref. Data, 35, 15, 0-200 oC, 1-2000 atm.
# --------------------
# If -Vm is not defined, the a-f values from -Millero a b c d e f (if available) will be used for calculating
# Vm(t, I) = a + b * t + c * t^2 + z^2 / 2 * Av * I^0.5 + (d + e * t + f * t^2) * I
# t is temperature in oC.
# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67.
# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725.
#
# redox-uncoupled gases have been added for H2 (Hdg), O2 (Oxg), CH4 (Mtg), N2 (Ntg),
# H2S (H2Sg, species HSg-, etc.).
#
# =============================================================================================
# It remains the responsibility of the user to check the calculated results, for example with

443
phreeqc.dat
View File

@ -8,105 +8,104 @@ SOLUTION_MASTER_SPECIES
#element species alk gfw_formula element_gfw
#
H H+ -1.0 H 1.008
H(0) H2 0.0 H
H(1) H+ -1.0 0.0
E e- 0.0 0.0 0.0
O H2O 0.0 O 16.0
O(0) O2 0.0 O
O(-2) H2O 0.0 0.0
Ca Ca+2 0.0 Ca 40.08
Mg Mg+2 0.0 Mg 24.312
Na Na+ 0.0 Na 22.9898
K K+ 0.0 K 39.102
Fe Fe+2 0.0 Fe 55.847
Fe(+2) Fe+2 0.0 Fe
H(0) H2 0 H2
H(1) H+ -1.0 0
E e- 0 0.0 0
O H2O 0 O 16.0
O(0) O2 0 O2
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 0.0 Mn 54.938
Mn(+2) Mn+2 0.0 Mn
Mn(+3) Mn+3 0.0 Mn
Al Al+3 0.0 Al 26.9815
Ba Ba+2 0.0 Ba 137.34
Sr Sr+2 0.0 Sr 87.62
Si H4SiO4 0.0 SiO2 28.0843
Cl Cl- 0.0 Cl 35.453
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 0.0 CH4
C(-4) CH4 0 CH4
Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05
S SO4-2 0.0 SO4 32.064
S(6) SO4-2 0.0 SO4
S SO4-2 0 SO4 32.064
S(6) SO4-2 0 SO4
S(-2) HS- 1.0 S
N NO3- 0.0 N 14.0067
N(+5) NO3- 0.0 N
N(+3) NO2- 0.0 N
N(0) N2 0.0 N
N(-3) NH4+ 0.0 N
#Amm AmmH+ 0.0 AmmH 17.0
B H3BO3 0.0 B 10.81
N NO3- 0 N 14.0067
N(+5) NO3- 0 NO3
N(+3) NO2- 0 NO2
N(0) N2 0 N2
N(-3) NH4+ NH4 14.0067
#Amm AmmH+ 0 AmmH 17.0
B H3BO3 0 B 10.81
P PO4-3 2.0 P 30.9738
F F- 0.0 F 18.9984
Li Li+ 0.0 Li 6.939
Br Br- 0.0 Br 79.904
Zn Zn+2 0.0 Zn 65.37
Cd Cd+2 0.0 Cd 112.4
Pb Pb+2 0.0 Pb 207.19
Cu Cu+2 0.0 Cu 63.546
Cu(+2) Cu+2 0.0 Cu
Cu(+1) Cu+1 0.0 Cu
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 # 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
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 0.0
-gamma 9.0 0
-dw 9.31e-9
e- = e-
H2O = H2O
Ca+2 = Ca+2
-gamma 5.0 0.1650
# -gamma 4.5 0.23 # anhydrite in NaCl solutions, Freyer and Voigt, 2004, GCA 68, 307
-dw 0.793e-9
-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # supcrt modified
-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 # supcrt modified
-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 # supcrt modified
-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
# -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 # supcrt modified
-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 0.0
-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 # supcrt modified
-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 0.0
-gamma 6.0 0
-dw 0.688e-9
-Vm -.1016 -8.0295 8.9060 -2.4471 1.4006 6 # supcrt
-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 0.0
-gamma 9.0 0
-dw 0.559e-9
-Vm -3.3404 -17.1108 14.9917 -2.0716 2.8711 9 # supcrt
-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 # supcrt modified
-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
-dw 0.794e-9
-gamma 5.260 0.121
-Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 # supcrt modified
-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
@ -114,56 +113,56 @@ 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 # supcrt modified
-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 0.0
-gamma 5.4 0
-dw 0.955e-9
-Vm 5.95 0 0 -5.67 6.85 0 1.37 106 -0.0343 1 # supcrt modified
-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 # supcrt modified
-Vm 8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # ref. 1
NO3- = NO3-
-gamma 3.0 0.0
-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 # supcrt modified
-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 # ref. 1
#AmmH+ = AmmH+
# -gamma 2.5 0.0
# -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 # supcrt modified
# -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 0.0
-gamma 4.0 0
-dw 0.612e-9
-Vm -.5259 -9.0654 9.3131 -2.4042 5.6114 # supcrt
-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 0.0
-gamma 3.5 0
-dw 1.46e-9
-Vm .6870 1.3588 7.6033 -2.8352 1.787 # supcrt
-Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 # ref. 2
Li+ = Li+
-gamma 6.0 0.0
-gamma 6.0 0
-dw 1.03e-9
-Vm -.0237 -.0690 11.5800 -2.7761 .4862 6 # supcrt
-Vm -0.355 -0.069 10.5 -2.78 0.369 1.34 0 101 0 0.127 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138, I.S. < 7.5
Br- = Br-
-gamma 3.0 0.0
-gamma 3.0 0
-dw 2.01e-9
-Vm 5.2690 6.5940 4.7450 -3.1430 1.3858 # supcrt
-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 0.0
-gamma 5.0 0
-dw 0.715e-9
-Vm -1.0677 -10.3884 9.8331 -2.3495 1.4574 5 # supcrt
-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 .0537 -10.7080 16.5176 -2.3363 1.2528 5 # supcrt
-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 0.0
-gamma 6.0 0
-dw 0.733e-9
-Vm -1.1021 -10.4726 9.8662 -2.3461 1.4769 6 # supcrt
-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
@ -183,9 +182,9 @@ H2Sg = H2Sg # H2S
# aqueous species
H2O = OH- + H+
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
-gamma 3.5 0.0
-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 # supcrt modified
-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
@ -200,15 +199,15 @@ 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 0.0
-gamma 5.4 0
-dw 1.18e-9
-Vm 8.472 0 -11.5 0 1.56 0 0 146 3.16e-3 1 # supcrt modified
-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 # supcrt modified
-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
@ -217,18 +216,18 @@ CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
SO4-2 + H+ = HSO4-
-log_k 1.988
-delta_h 3.85 kcal
-analytic -56.889 0.006473 2307.9 19.8858 0.0
-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 # supcrt modified
-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 0.0
-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 0.0
-gamma 3.5 0
-dw 1.73e-9
-Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt
HS- + H+ = H2S
@ -246,7 +245,7 @@ H2Sg = HSg- + H+
NO3- + 2 H+ + 2 e- = NO2- + H2O
-log_k 28.570
-delta_h -43.760 kcal
-gamma 3.0 0.0
-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
@ -254,34 +253,34 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O
-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 0.0
-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 # supcrt modified
-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
# -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 5.09 2.8 8.62 -2.88 -0.05 # supcrt
-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 5.09 2.8 8.62 -2.88 -0.05 # supcrt
# -Vm 6.69 2.8 3.58 -2.88 1.43 # ref. 2
NH4+ + SO4-2 = NH4SO4-
log_k 1.11
# -gamma 5.0 0.0
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
@ -300,15 +299,19 @@ H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O
PO4-3 + H+ = HPO4-2
-log_k 12.346
-delta_h -3.530 kcal
-gamma 5.0 0.0
-gamma 5.0 0
-dw 0.69e-9
-Vm 3.6315 1.0857 5.3233 -2.8239 3.3363 # supcrt
-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 0.0
-gamma 5.4 0
-dw 0.846e-9
-Vm 6.4875 8.0594 2.5823 -3.1122 1.3003 # supcrt
-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
@ -330,7 +333,7 @@ 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 0.0
-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
@ -354,12 +357,12 @@ Ca+2 + H2PO4- = CaH2PO4+
# Ca+2 + F- = CaF+
# -log_k 0.94
# -delta_h 4.120 kcal
# -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt
# -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 0.0
-gamma 6.5 0
Mg+2 + CO3-2 = MgCO3
-log_k 2.98
-delta_h 2.713 kcal
@ -370,9 +373,9 @@ 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
-gamma 4.0 0.0
Mg+2 + SO4-2 = MgSO4
-log_k 2.37
-delta_h 4.550 kcal
@ -381,40 +384,41 @@ Mg+2 + SO4-2 = MgSO4
Mg+2 + PO4-3 = MgPO4-
-log_k 6.589
-delta_h 3.10 kcal
-gamma 5.4 0.0
-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 0.0
-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
-gamma 4.5 0.0
Na+ + OH- = NaOH
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
-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
-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
-gamma 5.4 0.0
-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 0.0
-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
@ -422,20 +426,21 @@ 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
-gamma 5.4 0.0
-Vm 6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # supcrt modified
-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 0.0
-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 0.0
-gamma 5.0 0
Fe+2 + 3H2O = Fe(OH)3- + 3H+
-log_k -31.0
-delta_h 30.3 kcal
-gamma 5.0 0.0
-gamma 5.0 0
Fe+2 + Cl- = FeCl+
-log_k 0.14
Fe+2 + CO3-2 = FeCO3
@ -445,6 +450,7 @@ Fe+2 + HCO3- = FeHCO3+
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
@ -455,28 +461,28 @@ Fe+2 + HPO4-2 = FeHPO4
-log_k 3.6
Fe+2 + H2PO4- = FeH2PO4+
-log_k 2.7
-gamma 5.4 0.0
-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 0.0
-gamma 9.0 0
Fe+3 + H2O = FeOH+2 + H+
-log_k -2.19
-delta_h 10.4 kcal
-gamma 5.0 0.0
-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 0.0
-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 0.0
-gamma 5.4 0
Fe+2 + 2H2O = Fe(OH)2 + 2H+
-log_k -20.57
-delta_h 28.565 kcal
@ -489,16 +495,16 @@ Fe+2 + 2H2O = Fe(OH)2 + 2H+
Fe+3 + Cl- = FeCl+2
-log_k 1.48
-delta_h 5.6 kcal
-gamma 5.0 0.0
-gamma 5.0 0
Fe+3 + 2 Cl- = FeCl2+
-log_k 2.13
-gamma 5.0 0.0
-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 0.0
-gamma 5.0 0
Fe+3 + HSO4- = FeHSO4+2
-log_k 2.48
Fe+3 + 2 SO4-2 = Fe(SO4)2-
@ -507,67 +513,70 @@ Fe+3 + 2 SO4-2 = Fe(SO4)2-
Fe+3 + HPO4-2 = FeHPO4+
-log_k 5.43
-delta_h 5.76 kcal
-gamma 5.0 0.0
-gamma 5.0 0
Fe+3 + H2PO4- = FeH2PO4+2
-log_k 5.43
-gamma 5.4 0.0
-gamma 5.4 0
Fe+3 + F- = FeF+2
-log_k 6.2
-delta_h 2.7 kcal
-gamma 5.0 0.0
-gamma 5.0 0
Fe+3 + 2 F- = FeF2+
-log_k 10.8
-delta_h 4.8 kcal
-gamma 5.0 0.0
-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 0.0
-gamma 5.0 0
Mn+2 + 3H2O = Mn(OH)3- + 3H+
-log_k -34.8
-gamma 5.0 0.0
-gamma 5.0 0
Mn+2 + Cl- = MnCl+
-log_k 0.61
-Vm 2.7448 -1.0793 6.1743 -2.7344 .3686 # supcrt
-gamma 5.0 0.0
-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 0.0
-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 0.0
-gamma 5.0 0
Mn+2 + SO4-2 = MnSO4
-log_k 2.25
-delta_h 3.370 kcal
-Vm 2.4377 -1.8292 6.4690 -2.7034 -.0300 # supcrt
-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 0.0
-gamma 5.0 0
Mn+2 = Mn+3 + e-
-log_k -25.51
-delta_h 25.80 kcal
-gamma 9.0 0.0
-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
-Vm -1.4649 -11.3582 10.2143 -2.3095 1.6668 5.4 # supcrt
-gamma 5.4 0.0
-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
-gamma 5.4 0.0
Al+3 + 3 H2O = Al(OH)3 + 3 H+
-log_k -16.9
-delta_h 39.89 kcal
@ -576,32 +585,32 @@ 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 0.0
-gamma 4.5 0
Al+3 + SO4-2 = AlSO4+
-log_k 3.5
-delta_h 2.29 kcal
-gamma 4.5 0.0
-gamma 4.5 0
Al+3 + 2SO4-2 = Al(SO4)2-
-log_k 5.0
-delta_h 3.11 kcal
-gamma 4.5 0.0
-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 0.0
-gamma 5.4 0
Al+3 + 2 F- = AlF2+
-log_k 12.7
-delta_h 1.980 kcal
-gamma 5.4 0.0
-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 0.0
-gamma 4.5 0
# Al+3 + 5 F- = AlF5-2
# log_k 20.6
# delta_h 1.840 kcal
@ -612,21 +621,21 @@ 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
-gamma 4 0.0
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 0.0
-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
-gamma 5.0 0.0
Ba+2 + H2O = BaOH+ + H+
-log_k -13.47
-gamma 5.0 0.0
-gamma 5.0 0
Ba+2 + CO3-2 = BaCO3
-log_k 2.71
-delta_h 3.55 kcal
@ -635,17 +644,17 @@ Ba+2 + CO3-2 = BaCO3
Ba+2 + HCO3- = BaHCO3+
-log_k 0.982
-delta_h 5.56 kcal
-analytical -3.0938 0.013669 0.0 0.0 0.0
-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 0.0
-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 0.0
-gamma 5.4 0
Sr+2 + CO3-2 = SrCO3
-log_k 2.81
-delta_h 5.22 kcal
@ -657,15 +666,15 @@ Sr+2 + SO4-2 = SrSO4
-Vm 6.7910 -.9666 6.1300 -2.7390 -.0010 # celestite solubility
Li+ + SO4-2 = LiSO4-
-log_k 0.64
-gamma 5.0 0.0
-gamma 5.0 0
Cu+2 + e- = Cu+
-log_k 2.72
-delta_h 1.65 kcal
-gamma 2.5 0.0
-gamma 2.5 0
Cu+ + 2Cl- = CuCl2-
-log_k 5.50
-delta_h -0.42 kcal
-gamma 4.0 0.0
-gamma 4.0 0
Cu+ + 3Cl- = CuCl3-2
-log_k 5.70
-delta_h 0.26 kcal
@ -674,29 +683,31 @@ 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+
Cu+2 + HCO3- = CuHCO3+
-log_k 2.7
Cu+2 + Cl- = CuCl+
-log_k 0.43
-delta_h 8.65 kcal
-gamma 4.0 0.0
-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 0.0
-gamma 4.0 0
Cu+2 + 4Cl- = CuCl4-2
-log_k -4.59
-delta_h 17.78 kcal
-gamma 5.0 0.0
-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 0.0
-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+
@ -706,10 +717,11 @@ Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+
-log_k -10.359
-delta_h 17.539 kcal
-analytical 2.497 0.0 -3833.0 0.0 0.0
-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+
@ -724,22 +736,22 @@ Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+
Zn+2 + Cl- = ZnCl+
-log_k 0.43
-delta_h 7.79 kcal
-Vm 1.5844 -3.9128 7.2879 -2.6172 .2025 4
-gamma 4.0 0.0
-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 5.0570 4.5665 3.9552 -2.9678 -.0010
-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
-Vm 9.5417 15.5168 -.3487 -3.4205 1.2513
-gamma 4.0 0.0
-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
-Vm 14.6628 28.0213 -5.2636 -3.9374 2.6662
-gamma 5.0 0.0
-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
@ -755,8 +767,10 @@ Zn+2 + HCO3- = ZnHCO3+
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
@ -782,15 +796,19 @@ Cd+2 + H2O + Cl- = CdOHCl + H+
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
@ -800,13 +818,15 @@ Cd+2 + HCO3- = CdHCO3+
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
-log_k 2.9
Cd+2 + F- = CdF+
-log_k 1.1
Cd+2 + 2F- = CdF2
@ -832,19 +852,19 @@ Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+
Pb+2 + Cl- = PbCl+
-log_k 1.6
-delta_h 4.38 kcal
-Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6
-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
-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
-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
-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
@ -1148,7 +1168,6 @@ NH3(g)
# -T_c 405.6
# -P_c 111.3
# -Omega 0.25
# redox-uncoupled gases
Oxg(g)
Oxg = Oxg
@ -1243,23 +1262,22 @@ EXCHANGE_SPECIES
Li+ + X- = LiX
-log_k -0.08
-gamma 6.0 0.0
-gamma 6.0 0
-delta_h 1.4 # Merriam & Thomas, 1956
# !!!!!
# H+ + X- = HX
# -log_k 1.0
# -gamma 9.0 0.0
# -gamma 9.0 0
NH4+ + X- = NH4X
log_k 0.6
-gamma 2.5 0.0
delta_h -2.4 # Laudelout et al., 1968
-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 0.0
# -gamma 2.5 0
# -delta_h -2.4 # Laudelout et al., 1968
Ca+2 + 2X- = CaX2
@ -1284,35 +1302,35 @@ EXCHANGE_SPECIES
Mn+2 + 2X- = MnX2
-log_k 0.52
-gamma 6.0 0.0
-gamma 6.0 0
Fe+2 + 2X- = FeX2
-log_k 0.44
-gamma 6.0 0.0
-gamma 6.0 0
Cu+2 + 2X- = CuX2
-log_k 0.6
-gamma 6.0 0.0
-gamma 6.0 0
Zn+2 + 2X- = ZnX2
-log_k 0.8
-gamma 5.0 0.0
-gamma 5.0 0
Cd+2 + 2X- = CdX2
-log_k 0.8
-gamma 0.0 0.0
-gamma 0.0 0
Pb+2 + 2X- = PbX2
-log_k 1.05
-gamma 0.0 0.0
-gamma 0.0 0
Al+3 + 3X- = AlX3
-log_k 0.41
-gamma 9.0 0.0
-gamma 9.0 0
AlOH+2 + 2X- = AlOHX2
-log_k 0.89
-gamma 0.0 0.0
-gamma 0.0 0
SURFACE_MASTER_SPECIES
Hfo_s Hfo_sOH
@ -1327,7 +1345,7 @@ 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
@ -1338,7 +1356,7 @@ 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
@ -1703,32 +1721,17 @@ END
# 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 (i.e. of the dielectric constant of water (f(P, T), see below).
# Born equation.
# z is charge of the solute species.
# Av is the Debye-Hueckel limiting slope.
# a0 is the ion-size parameter in the extended Debye-Hueckel equation:
# Av is the Debye-Hückel limiting slope.
# a0 is the ion-size parameter in the extended Debye-Hückel equation:
# f(I^0.5) = I^0.5) / (1 + a0 * DH_B * I^0.5),
# a0 = -gamma x for cations, = 0 for anions.
# Av (P, T) is calculated using the dielectric constant of water from Bradley and Pitzer, 1979, JPC 83, 1599,
# and the compressibility of pure water.
# The density of pure water at water saturation pressure is calculated with eqn 2.6 from
# Wagner and Pruss, 2002, J. Phys. Chem. Ref. Data 31, 387. At higher P,T with polynomials
# interpolated from IAPWS table 3 (2007).
# For details, consult ref. 1.
#
# Data for species' parameters, commented with ‘# supcrt modified’, were fitted from data
# compiled by Laliberte, 2009, J. Chem. Eng. Data 54, 1725, + additions, see Appelo, Parkhurst and Post (in prep.)
# H+ has the reference volume of 0 at all P, T and I.
# For Cl-, parameters were obtained from densities of HCl solutions up to 176 oC, 1 - 280 atm.
# The numbers for cations were extracted from the densities of cation-Cl-solutions.
# Other anions and OH- then follow from the measured densities of cation-anion solutions.
# Water dissociation was fitted from Bandura and Lvov, 2006, J. Phys. Chem. Ref. Data, 35, 15, 0-200 oC, 1-2000 atm.
# --------------------
# If -Vm is not defined, the a-f values from -Millero a b c d e f (if available) will be used for calculating
# Vm(t, I) = a + b * t + c * t^2 + z^2 / 2 * Av * I^0.5 + (d + e * t + f * t^2) * I
# t is temperature in oC.
# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67.
# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725.
#
# redox-uncoupled gases have been added for H2 (Hdg), O2 (Oxg), CH4 (Mtg), N2 (Ntg),
# H2S (H2Sg, species HSg-, etc.).
#
# =============================================================================================
# It remains the responsibility of the user to check the calculated results, for example with

119
pitzer.dat
View File

@ -3,34 +3,34 @@
# 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 0.0
O H2O 0.0 O 16.00
O(-2) H2O 0.0 0.0
Ca Ca+2 0.0 Ca 40.08
Mg Mg+2 0.0 Mg 24.305
Na Na+ 0.0 Na 22.9898
K K+ 0.0 K 39.0983
Fe Fe+2 0.0 Fe 55.847
Mn Mn+2 0.0 Mn 54.938
Ba Ba+2 0.0 Ba 137.33
Sr Sr+2 0.0 Sr 87.62
Cl Cl- 0.0 Cl 35.453
C CO3-2 2.0 HCO3 12.0111
C(4) CO3-2 2.0 HCO3 12.0111
Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05
S SO4-2 0.0 SO4 32.064
S(6) SO4-2 0.0 SO4
B B(OH)3 0.0 B 10.81
Li Li+ 0.0 Li 6.941
Br Br- 0.0 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
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+
@ -39,48 +39,48 @@ e- = e-
H2O = H2O
Li+ = Li+
-dw 1.03e-9
-Vm -.0237 -.0690 11.5800 -2.7761 .4862 6 # supcrt
-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 # supcrt modified
-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 # supcrt modified
-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 # supcrt modified
-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 # supcrt modified
-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 # supcrt modified
-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 # supcrt modified
-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 -.1016 -8.0295 8.9060 -2.4471 1.4006 6 # supcrt
-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 # supcrt modified
-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 # supcrt modified
-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 # supcrt modified
-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 # supcrt modified
-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 5.2690 6.5940 4.7450 -3.1430 1.3858 # supcrt
-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
@ -101,25 +101,25 @@ H2Sg = H2Sg # H2S
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 # supcrt modified
-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 # supcrt modified
-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 # supcrt modified
-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 # supcrt modified
-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
@ -845,33 +845,18 @@ END
# 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 Born volume, calculated from Wref and the pressure dependence of the
# dielectric constant of water (f(P, T), see below).
# 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-Hueckel limiting slope.
# a0 is the ion-size parameter in the extended Debye-Hueckel parameter:
# Av is the Debye-Hückel limiting slope.
# a0 is the ion-size parameter in the extended Debye-Hückel equation:
# f(I^0.5) = I^0.5) / (1 + a0 * DH_B * I^0.5),
# a0 = -gamma x for cations, = 0 for anions.
# Av (P, T) is calculated using the dielectric constant of water from Bradley and Pitzer, 1979, JPC 83, 1599,
# and the compressibility of pure water.
# The density of pure water at water saturation pressure is calculated with eqn 2.6 from
# Wagner and Pruss, 2002, J. Phys. Chem. Ref. Data 31, 387. At higher P,T with polynomials
# interpolated from IAPWS table 3 (2007).
# For details, consult ref. 1.
#
# Data for species' parameters, commented with ‘# supcrt modified’, were fitted from data
# compiled by Laliberte, 2009, J. Chem. Eng. Data 54, 1725, + additions, see Appelo, Parkhurst and Post (in prep.)
# H+ has the reference volume of 0 at all P, T and I.
# For Cl-, parameters were obtained from densities of HCl solutions up to 176 oC, 1 - 280 atm.
# The numbers for cations were extracted from the densities of cation-Cl-solutions.
# Other anions and OH- then follow from the measured densities of cation-anion solutions.
# Water dissociation was fitted from Bandura and Lvov, 2006, J. Phys. Chem. Ref. Data, 35, 15, 0-200 oC, 1-2000 atm.
# --------------------
# If -Vm is not defined, the a-f values from -Millero a b c d e f (if available) will be used for calculating
# Vm(t, I) = a + b * t + c * t^2 + z^2 / 2 * Av * I^0.5 + (d + e * t + f * t^2) * I
# t is temperature in oC.
# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67.
# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725.
#
# redox-uncoupled gases have been added for H2 (Hdg), O2 (Oxg), CH4 (Mtg), N2 (Ntg),
# H2S (H2Sg, species HSg-, etc.).
#
# =============================================================================================
# It remains the responsibility of the user to check the calculated results, for example with