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0c2597d97f
feat: implement data clustering using PHT feat: implement interpolation refactor: use named vector for DHT species definition and significant digits data: remove unusable input scripts data: move Phreeqc database to benchmark dir refactor: rename dolomite benchmark directory refactor: remove DHT prop type from input script
1308 lines
30 KiB
Plaintext
1308 lines
30 KiB
Plaintext
### This is the standard "phreeqc.dat" stripped of EXCHANGE and
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### SURFACE and with the RATES for Calcite and Dolomite to use with
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### RedModRphree
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### Time-stamp: "Last modified 2023-05-23 10:35:56 mluebke"
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# PHREEQC.DAT for calculating pressure dependence of reactions, with
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# molal volumina of aqueous species and of minerals, and
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# critical temperatures and pressures of gases used in Peng-Robinson's EOS.
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# Details are given at the end of this file.
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SOLUTION_MASTER_SPECIES
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#
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#element species alk gfw_formula element_gfw
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#
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H H+ -1.0 H 1.008
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H(0) H2 0 H
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H(1) H+ -1.0 0
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E e- 0 0.0 0
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O H2O 0 O 16.0
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O(0) O2 0 O
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O(-2) H2O 0 0
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Ca Ca+2 0 Ca 40.08
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Mg Mg+2 0 Mg 24.312
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Na Na+ 0 Na 22.9898
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K K+ 0 K 39.102
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Fe Fe+2 0 Fe 55.847
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Fe(+2) Fe+2 0 Fe
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Fe(+3) Fe+3 -2.0 Fe
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Mn Mn+2 0 Mn 54.938
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Mn(+2) Mn+2 0 Mn
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Mn(+3) Mn+3 0 Mn
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Al Al+3 0 Al 26.9815
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Ba Ba+2 0 Ba 137.34
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Sr Sr+2 0 Sr 87.62
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Si H4SiO4 0 SiO2 28.0843
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Cl Cl- 0 Cl 35.453
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C CO3-2 2.0 HCO3 12.0111
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C(+4) CO3-2 2.0 HCO3
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C(-4) CH4 0 CH4
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Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05
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S SO4-2 0 SO4 32.064
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S(6) SO4-2 0 SO4
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S(-2) HS- 1.0 S
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N NO3- 0 N 14.0067
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N(+5) NO3- 0 N
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N(+3) NO2- 0 N
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N(0) N2 0 N
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N(-3) NH4+ 0 N 14.0067
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#Amm AmmH+ 0 AmmH 17.0
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B H3BO3 0 B 10.81
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P PO4-3 2.0 P 30.9738
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F F- 0 F 18.9984
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Li Li+ 0 Li 6.939
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Br Br- 0 Br 79.904
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Zn Zn+2 0 Zn 65.37
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Cd Cd+2 0 Cd 112.4
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Pb Pb+2 0 Pb 207.19
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Cu Cu+2 0 Cu 63.546
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Cu(+2) Cu+2 0 Cu
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Cu(+1) Cu+1 0 Cu
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# redox-uncoupled gases
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Hdg Hdg 0 Hdg 2.016 # H2 gas
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Oxg Oxg 0 Oxg 32 # O2 gas
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Mtg Mtg 0 Mtg 16.032 # CH4 gas
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Sg H2Sg 1.0 H2Sg 34.08
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Ntg Ntg 0 Ntg 28.0134 # N2 gas
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SOLUTION_SPECIES
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H+ = H+
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-gamma 9.0 0
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-dw 9.31e-9
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e- = e-
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H2O = H2O
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Ca+2 = Ca+2
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-gamma 5.0 0.1650
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-dw 0.793e-9
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-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # ref. 1
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Mg+2 = Mg+2
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-gamma 5.5 0.20
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-dw 0.705e-9
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-Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # ref. 1
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Na+ = Na+
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-gamma 4.0 0.075
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-gamma 4.08 0.082 # halite solubility
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-dw 1.33e-9
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-Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # ref. 1
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# for calculating densities (rho) when I > 3...
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# -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45
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K+ = K+
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-gamma 3.5 0.015
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-dw 1.96e-9
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-Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # ref. 1
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Fe+2 = Fe+2
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-gamma 6.0 0
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-dw 0.719e-9
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-Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # ref. 1
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Mn+2 = Mn+2
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-gamma 6.0 0
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-dw 0.688e-9
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-Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2
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Al+3 = Al+3
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-gamma 9.0 0
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-dw 0.559e-9
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-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.
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Ba+2 = Ba+2
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-gamma 5.0 0
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-gamma 4.0 0.153 # Barite solubility
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-dw 0.848e-9
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-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 # ref. 1
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Sr+2 = Sr+2
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-gamma 5.260 0.121
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-dw 0.794e-9
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-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
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H4SiO4 = H4SiO4
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-dw 1.10e-9
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-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1
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Cl- = Cl-
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-gamma 3.5 0.015
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-gamma 3.63 0.017 # cf. pitzer.dat
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-dw 2.03e-9
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-Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # ref. 1
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CO3-2 = CO3-2
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-gamma 5.4 0
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-dw 0.955e-9
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-Vm 5.95 0 0 -5.67 6.85 0 1.37 106 -0.0343 1 # ref. 1
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SO4-2 = SO4-2
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-gamma 5.0 -0.04
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-dw 1.07e-9
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-Vm 8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # ref. 1
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NO3- = NO3-
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-gamma 3.0 0
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-dw 1.9e-9
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-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 # ref. 1
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#AmmH+ = AmmH+
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# -gamma 2.5 0
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# -dw 1.98e-9
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# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # ref. 1
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H3BO3 = H3BO3
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-dw 1.1e-9
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-Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt
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PO4-3 = PO4-3
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-gamma 4.0 0
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-dw 0.612e-9
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-Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 # ref. 2
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F- = F-
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-gamma 3.5 0
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-dw 1.46e-9
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-Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 # ref. 2
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Li+ = Li+
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-gamma 6.0 0
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-dw 1.03e-9
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-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
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Br- = Br-
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-gamma 3.0 0
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-dw 2.01e-9
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-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 # ref. 2
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Zn+2 = Zn+2
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-gamma 5.0 0
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-dw 0.715e-9
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-Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 # ref. 2
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Cd+2 = Cd+2
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-dw 0.717e-9
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-Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 # ref. 2
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Pb+2 = Pb+2
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-dw 0.945e-9
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-Vm -.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt
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Cu+2 = Cu+2
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-gamma 6.0 0
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-dw 0.733e-9
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-Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 # ref. 2
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# redox-uncoupled gases
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Hdg = Hdg # H2
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-dw 5.13e-9
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-Vm 6.52 0.78 0.12 # supcrt
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Oxg = Oxg # O2
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-dw 2.35e-9
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-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
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Mtg = Mtg # CH4
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-dw 1.85e-9
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-Vm 7.7 # CH4 solubility, 25-100C, 1-700atm
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Ntg = Ntg # N2
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-dw 1.96e-9
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-Vm 7 # Pray et al., 1952, IEC 44. 1146
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H2Sg = H2Sg # H2S
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-dw 2.1e-9
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-Vm 7.81 2.96 -0.46 # supcrt
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# aqueous species
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H2O = OH- + H+
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-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
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-gamma 3.5 0
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-dw 5.27e-9
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-Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # ref. 1
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2 H2O = O2 + 4 H+ + 4 e-
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-log_k -86.08
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-delta_h 134.79 kcal
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-dw 2.35e-9
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-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
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2 H+ + 2 e- = H2
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-log_k -3.15
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-delta_h -1.759 kcal
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-dw 5.13e-9
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-Vm 6.52 0.78 0.12 # supcrt
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CO3-2 + H+ = HCO3-
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-log_k 10.329
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-delta_h -3.561 kcal
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-analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9
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-gamma 5.4 0
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-dw 1.18e-9
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-Vm 8.472 0 -11.5 0 1.56 0 0 146 3.16e-3 1 # ref. 1
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CO3-2 + 2 H+ = CO2 + H2O
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-log_k 16.681
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-delta_h -5.738 kcal
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-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
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-dw 1.92e-9
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-Vm 20.85 -46.93 -79.0 27.9 -0.193 # ref. 1
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CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
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-log_k 41.071
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-delta_h -61.039 kcal
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-dw 1.85e-9
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-Vm 7.7
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SO4-2 + H+ = HSO4-
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-log_k 1.988
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-delta_h 3.85 kcal
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-analytic -56.889 0.006473 2307.9 19.8858
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-dw 1.33e-9
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-Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 # ref. 1
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HS- = S-2 + H+
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-log_k -12.918
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-delta_h 12.1 kcal
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-gamma 5.0 0
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-dw 0.731e-9
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SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O
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-log_k 33.65
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-delta_h -60.140 kcal
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-gamma 3.5 0
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-dw 1.73e-9
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-Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt
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HS- + H+ = H2S
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-log_k 6.994
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-delta_h -5.30 kcal
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-analytical -11.17 0.02386 3279.0
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-dw 2.1e-9
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-Vm 7.81 2.96 -0.46 # supcrt
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H2Sg = HSg- + H+
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-log_k -6.994
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-delta_h 5.30 kcal
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-analytical 11.17 -0.02386 -3279.0
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-dw 2.1e-9
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-Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt
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NO3- + 2 H+ + 2 e- = NO2- + H2O
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-log_k 28.570
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-delta_h -43.760 kcal
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-gamma 3.0 0
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-dw 1.91e-9
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-Vm 5.5864 5.8590 3.4472 -3.0212 1.1847 # supcrt
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2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O
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-log_k 207.08
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-delta_h -312.130 kcal
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-dw 1.96e-9
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-Vm 7 # Pray et al., 1952, IEC 44. 1146
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NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
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-log_k 119.077
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-delta_h -187.055 kcal
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-gamma 2.5 0
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-dw 1.98e-9
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-Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # ref. 1
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#AmmH+ = AmmH+
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# -gamma 2.5 0.0
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# -dw 1.98e-9
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# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # supcrt modified
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NH4+ = NH3 + H+
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-log_k -9.252
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-delta_h 12.48 kcal
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-analytic 0.6322 -0.001225 -2835.76
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-dw 2.28e-9
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-Vm 6.69 2.8 3.58 -2.88 1.43 # ref. 2
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#AmmH+ = Amm + H+
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# -log_k -9.252
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# -delta_h 12.48 kcal
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# -analytic 0.6322 -0.001225 -2835.76
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# -dw 2.28e-9
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# -Vm 6.69 2.8 3.58 -2.88 1.43 # ref. 2
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NH4+ + SO4-2 = NH4SO4-
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log_k 1.11
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-Vm 14.0 0 -35.2 0 0 0 12.3 0 -0.141 1 # ref. 2
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#AmmH+ + SO4-2 = AmmHSO4-
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# -log_k 1.11
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# -Vm 14.0 0 -35.2 0 0 0 12.3 0 -0.141 1 # ref. 2
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H3BO3 = H2BO3- + H+
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-log_k -9.24
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-delta_h 3.224 kcal
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H3BO3 + F- = BF(OH)3-
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-log_k -0.4
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-delta_h 1.850 kcal
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H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O
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-log_k 7.63
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-delta_h 1.618 kcal
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H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O
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-log_k 13.67
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-delta_h -1.614 kcal
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H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O
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-log_k 20.28
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-delta_h -1.846 kcal
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PO4-3 + H+ = HPO4-2
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-log_k 12.346
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-delta_h -3.530 kcal
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-gamma 5.0 0
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-dw 0.69e-9
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-Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 # ref. 2
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PO4-3 + 2 H+ = H2PO4-
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-log_k 19.553
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-delta_h -4.520 kcal
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-gamma 5.4 0
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-dw 0.846e-9
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-Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 # ref. 2
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PO4-3 + 3H+ = H3PO4
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log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3
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delta_h -10.1 kJ
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-Vm 7.47 12.4 6.29 -3.29 0 # ref. 2
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H+ + F- = HF
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-log_k 3.18
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-delta_h 3.18 kcal
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-analytic -2.033 0.012645 429.01
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-Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt
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H+ + 2 F- = HF2-
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-log_k 3.76
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-delta_h 4.550 kcal
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-Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt
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Ca+2 + H2O = CaOH+ + H+
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-log_k -12.78
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Ca+2 + CO3-2 = CaCO3
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-log_k 3.224
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||
-delta_h 3.545 kcal
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-analytic -1228.732 -0.299440 35512.75 485.818
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-dw 4.46e-10 # complexes: calc'd with the Pikal formula
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-Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt
|
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Ca+2 + CO3-2 + H+ = CaHCO3+
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-log_k 11.435
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-delta_h -0.871 kcal
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-analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9
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-gamma 6.0 0
|
||
-dw 5.06e-10
|
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-Vm 3.1911 .0104 5.7459 -2.7794 .3084 5.4 # supcrt
|
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Ca+2 + SO4-2 = CaSO4
|
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-log_k 2.25
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-delta_h 1.325 kcal
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-dw 4.71e-10
|
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-Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # supcrt
|
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Ca+2 + HSO4- = CaHSO4+
|
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-log_k 1.08
|
||
Ca+2 + PO4-3 = CaPO4-
|
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-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+
|
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-log_k 1.408
|
||
-delta_h 3.4 kcal
|
||
-gamma 5.4 0.0
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||
# Ca+2 + F- = CaF+
|
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# -log_k 0.94
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||
# -delta_h 4.120 kcal
|
||
# -gamma 5.5 0.0
|
||
# -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt
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Mg+2 + H2O = MgOH+ + H+
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-log_k -11.44
|
||
-delta_h 15.952 kcal
|
||
-gamma 6.5 0
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||
Mg+2 + CO3-2 = MgCO3
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-log_k 2.98
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||
-delta_h 2.713 kcal
|
||
-analytic 0.9910 0.00667
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-dw 4.21e-10
|
||
-Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt
|
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Mg+2 + H+ + CO3-2 = MgHCO3+
|
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-log_k 11.399
|
||
-delta_h -2.771 kcal
|
||
-analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9
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||
-gamma 4.0 0
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||
-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
|
||
### MDL species added just for syntax - without parenthesis
|
||
O2g
|
||
O2 = O2
|
||
log_k -2.8983
|
||
-analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e+5
|
||
-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
|
||
|
||
RATES
|
||
Calcite
|
||
-start
|
||
10 moles=0
|
||
20 IF ((M<=0) and (SI("Calcite")<0)) then goto 200
|
||
30 R=8.314462 # in J*K-1*mol-1
|
||
40 deltaT=1/TK-1/298.15 # wird f<>r 40<34>C berechnet; TK is temp in Kelvin
|
||
50 e=2.718282 # Eulersche Zahl
|
||
## mechanism 1 (acid)
|
||
60 Ea=14400 # Aktivierungsenergie in J/mol => 65.0 in KJ/mol
|
||
70 logK25=-0.3 # Reaktionskonstante 25C mol/m2/s
|
||
90 mech_a=(10^logK25)*(e^(-Ea/R*deltaT))*ACT("H+") ## removed exponent
|
||
## base term (neutral mechanism)
|
||
100 Ea=23500
|
||
110 logK25=-5.81
|
||
120 mech_c=(10^logK25)*(e^(-Ea/R*deltaT))
|
||
130 rate=mech_a+mech_c
|
||
140 IF (SI("Calcite")<0 AND M>0) then moles=parm(1)*rate*(1-SR("Calcite")) # dissolution
|
||
## 145 IF SI("Calcite")>0 then moles=parm(1)*M*rate*(-1+SR("Calcite")) # precipitation
|
||
## 150 moles=parm(1)*rate*(1-SR("Calcite")) # precipitation
|
||
200 save moles*time
|
||
-end
|
||
|
||
Dolomite
|
||
-start
|
||
10 moles=0
|
||
20 IF ((M<=0) and (SI("Dolomite")<0)) then goto 200
|
||
30 R=8.314462 # in J*K-1*mol-1
|
||
40 deltaT=1/TK-1/298.15 # wird f<>r 40<34>C berechnet; TK is temp in Kelvin
|
||
50 e=2.718282 # Eulersche Zahl
|
||
## mechanism 1 (acid)
|
||
60 Ea=36100 # Aktivierungsenergie in J/mol => 65.0 in KJ/mol
|
||
70 logK25=-3.19 # Reaktionskonstante 25C mol/m2/s
|
||
90 mech_a=(10^logK25)*(e^(-Ea/R*deltaT))*ACT("H+")^0.5 ## removed exponent
|
||
## base term (neutral mechanism)
|
||
100 Ea=52200
|
||
110 logK25=-7.53
|
||
120 mech_c=(10^logK25)*(e^(-Ea/R*deltaT))
|
||
130 rate=mech_a+mech_c
|
||
## 140 IF SI("Dolomite")<0 then moles=parm(1)*rate*(1-SR("Dolomite")) # dissolution
|
||
## 140 IF SI("Dolomite")<0 then moles=parm(1)*rate*(1-SR("Dolomite")) # dissolution
|
||
150 moles=parm(1)*rate*(1-SR("Dolomite")) # precipitation
|
||
200 save moles*time
|
||
-end
|
||
|
||
END
|