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Squashed 'database/' changes from 017185a7..26398a44
26398a44 lsp of databases, changed alk of e- to 1.0 in all databases, modified sit.dat 1c2e59be Tony revised latest sit with lsp 1693e0c1 New version from Tony 5faf092b Tony revisions to phreeqc_rates.dat and rate_xmpls 0bcc9db0 Tony tweaked phreeqc_rates.dat and added rate_xmpls test case. git-subtree-dir: database git-subtree-split: 26398a442446dc31463fb08c3d1cd06df609b633
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Tipping_Hurley.dat
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minimum.dat
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minimum.dat
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# File 1 = C:\GitPrograms\phreeqc3-1\database\minimum.dat, 19/11/2023 20:31, 66 lines, 2360 bytes, md5=7edb88ba80cce39d28c29b0da2e5527d
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# Created 17 May 2024 14:30:40
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# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "minimum.dat"
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SOLUTION_MASTER_SPECIES
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H H+ -1.0 H 1.008
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H H+ -1 H 1.008
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H(0) H2 0 H
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H(1) H+ -1.0 0 1
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E e- 0 0.0 0
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O H2O 0 O 16.0
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H(1) H+ -1 0 1
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E e- 1 0 0
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O H2O 0 O 16
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O(0) O2 0 O
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O(-2) H2O 0 0
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C CO3-2 2.0 HCO3 12.0111 60 12
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C CO3-2 2 HCO3 12.0111
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Ca Ca+2 0 40.08 40.08
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Al Al+3 0 27 27
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Si H4SiO4 0 SiO2 28.0843
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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 1000 0.46 1e-10 # The dw parameters are defined in ref. 3.
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-gamma 9 0
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-dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 3
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# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc
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# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75)))
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e- = e-
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H2O = H2O
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# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
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Ca+2 = Ca+2
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-gamma 5.0 0.1650
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-gamma 5 0.165
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-dw 0.793e-9 97 3.4 24.6
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-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2
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-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2
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Al+3 = Al+3
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-gamma 9.0 0
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-gamma 9 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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-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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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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-dw 1.1e-9
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-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt 2*H2O in a1
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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-9 548 0.52 1e-10
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-Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1
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-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 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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@ -61,6 +65,6 @@ CO3-2 + 2 H+ = CO2 + H2O
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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 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
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-Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171
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-Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171
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-gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
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END
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minteq.dat
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phreeqc.dat
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phreeqc_rates.dat
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phreeqc_rates.dat
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pitzer.dat
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# File 1 = C:\GitPrograms\phreeqc3-1\database\pitzer.dat, 07/05/2024 14:37, 1032 lines, 37439 bytes, md5=8c8a391e10b8f6a9fabafe33d779565e
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# Created 17 May 2024 14:30:44
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# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "pitzer.dat"
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# Pitzer.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using
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# diffusion coefficients of species, molal volumina of aqueous species and minerals, and 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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@ -11,7 +15,7 @@ C CO3-2 2 HCO3 12.0111
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C(4) CO3-2 2 HCO3 12.0111
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Ca Ca+2 0 Ca 40.08
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Cl Cl- 0 Cl 35.453
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E e- 0 0.0 0.0
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E e- 1 0.0 0.0
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Fe Fe+2 0 Fe 55.847
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H H+ -1 H 1.008
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H(1) H+ -1 0.0
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@ -35,7 +39,7 @@ Ntg Ntg 0 Ntg 28.0134 # N2 gas
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SOLUTION_SPECIES
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H+ = H+
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-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4
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-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
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-dw 9.31e-9 823 5.55 0 3.07 24.01 0
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# Dw(25 C) dw_T a a2 visc a3 a_v_dif
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# Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc
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@ -51,7 +55,7 @@ e- = e-
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H2O = H2O
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-dw 2.299e-9 -254
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Li+ = Li+
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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 # The apparent volume parameters are defined in ref. 1 & 2. For Li+ additional data from Ellis, 1968, J. Chem. Soc. A, 1138
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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 # The apparent volume parameters are defined in ref. 1 & 2 For Li+ additional data from Ellis, 1968, J. Chem. Soc. A, 1138
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-viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl
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-dw 1.03e-9 -14 4.03 0.8341 1.679
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Na+ = Na+
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@ -62,26 +66,26 @@ Na+ = Na+
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-dw 1.33e-9 75 3.627 0 0.7037
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K+ = K+
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-Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1
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-viscosity 0.116 -0.191 1.52e-2 1.40e-2 2.59e-2 0.9028
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-viscosity 0.116 -0.191 1.52e-2 1.4e-2 2.59e-2 0.9028
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-dw 1.96e-9 254 3.484 0 0.1964
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Mg+2 = Mg+2
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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
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-Vm -1.41 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1
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-viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461
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-dw 0.705e-9 -4 5.569 0 1.047
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Ca+2 = Ca+2
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-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2
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-viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.30 # ref. 4, CaCl2 < 6 M
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-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2
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-viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M
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-dw 0.792e-9 34 5.411 0 1.046
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Sr+2 = Sr+2
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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
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-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
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-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
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-dw 0.794e-9 160 0.680 0.767 1e-9 0.912
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-dw 0.794e-9 160 0.68 0.767 1e-9 0.912
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Ba+2 = Ba+2
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-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1
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-viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768
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-dw 0.848e-9 174 10.53 0 3.0
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-dw 0.848e-9 174 10.53 0 3
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Mn+2 = Mn+2
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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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-Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2
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-dw 0.688e-9
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Fe+2 = Fe+2
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-Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1
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@ -89,25 +93,25 @@ Fe+2 = Fe+2
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Cl- = Cl-
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-Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1
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-viscosity 0 0 0 0 0 0 1 # the reference solute
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-dw 2.033e-9 216 3.160 0.2071 0.7432
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-dw 2.033e-9 216 3.16 0.2071 0.7432
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CO3-2 = CO3-2
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-Vm 8.569 -10.40 -19.38 3e-4 4.61 0 2.99 0 -3.23e-2 0.872
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-viscosity 0 0.296 3.63e-2 2e-4 -1.90e-2 1.881 -1.754
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-Vm 8.569 -10.4 -19.38 3e-4 4.61 0 2.99 0 -3.23e-2 0.872
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-viscosity 0 0.296 3.63e-2 2e-4 -1.9e-2 1.881 -1.754
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-dw 0.955e-9 -60 2.257 0.1022 0.4136
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SO4-2 = SO4-2
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-Vm -7.77 43.17 176 -51.45 3.794 0 4.97 20.5 -5.77e-2 0.45
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-viscosity -4.10e-2 0.1735 1.308e-2 2.16e-4 2.83e-2 3.375 0.210
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-viscosity -4.1e-2 0.1735 1.308e-2 2.16e-4 2.83e-2 3.375 0.21
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-dw 1.07e-9 -63 0.397 0.982 1.01
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B(OH)3 = B(OH)3
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-Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt
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-Vm 7.0643 8.8547 3.5844 -3.1451 -.2 # supcrt
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-dw 1.1e-9
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Br- = Br-
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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
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-viscosity -1.16e-2 -5.23e-2 5.54e-2 1.22e-2 0.119 0.9969 0.818
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-dw 2.01e-9 139 2.949 0 1.321
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H4SiO4 = H4SiO4
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-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1
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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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-dw 1.1e-9
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# redox-uncoupled gases
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Hdg = Hdg # H2
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-Vm 6.52 0.78 0.12 # supcrt
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@ -116,10 +120,10 @@ Oxg = Oxg # O2
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-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
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-dw 2.35e-9
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Mtg = Mtg # CH4
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-Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
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-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
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-dw 1.85e-9
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Ntg = Ntg # N2
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-Vm 7 # Pray et al., 1952, IEC 44. 1146
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-Vm 7 # Pray et al., 1952, IEC 44 1146
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-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
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H2Sg = H2Sg # H2S
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-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
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@ -127,7 +131,7 @@ H2Sg = H2Sg # H2S
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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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-Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1
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-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
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-viscosity -5.45e-2 0.142 1.45e-2 -3e-5 0 3.231 -1.791 # < 5 M Li,Na,KOH
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-dw 5.27e-9 491 1.851 0 0.3256
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CO3-2 + H+ = HCO3-
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@ -140,38 +144,38 @@ CO3-2 + 2 H+ = CO2 + H2O
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log_k 16.6767
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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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-Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171
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-Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171
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-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
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SO4-2 + H+ = HSO4-
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-log_k 1.988; -delta_h 3.85 kcal
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-analytic -56.889 0.006473 2307.9 19.8858
|
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-Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1
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-Vm 8.2 9.259 2.1108 -3.1618 1.1748 0 -0.3 15 0 1
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-viscosity 3.29e-2 -4.86e-2 0.409 1e-5 4.23e-2 1.069 0.7371
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-dw 0.731e-9 1e3 7.082 3.0 0.860
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-dw 0.731e-9 1e3 7.082 3 0.86
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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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-Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt
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delta_h 5.3 kcal
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-analytical 11.17 -0.02386 -3279
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-Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt
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-dw 1.73e-9
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2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
|
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2 H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
|
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-analytical 10.227 -0.01384 -2200
|
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-Vm 36.41 -71.95 0 0 2.58
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-dw 2.1e-9
|
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B(OH)3 + H2O = B(OH)4- + H+
|
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log_k -9.239
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delta_h 0 kcal
|
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3B(OH)3 = B3O3(OH)4- + 2H2O + H+
|
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3 B(OH)3 = B3O3(OH)4- + 2 H2O + H+
|
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log_k -7.528
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delta_h 0 kcal
|
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4B(OH)3 = B4O5(OH)4-2 + 3H2O + 2H+
|
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4 B(OH)3 = B4O5(OH)4-2 + 3 H2O + 2 H+
|
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log_k -16.134
|
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delta_h 0 kcal
|
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Ca+2 + B(OH)3 + H2O = CaB(OH)4+ + H+
|
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log_k -7.589
|
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delta_h 0 kcal
|
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Mg+2 + B(OH)3 + H2O = MgB(OH)4+ + H+
|
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log_k -7.840
|
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log_k -7.84
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delta_h 0 kcal
|
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# Ca+2 + CO3-2 = CaCO3
|
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# log_k 3.151
|
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@ -185,16 +189,16 @@ Mg+2 + H2O = MgOH+ + H+
|
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Mg+2 + CO3-2 = MgCO3
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log_k 2.928
|
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delta_h 2.535 kcal
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-analytic -32.225 0.0 1093.486 12.72433
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-analytic -32.225 0 1093.486 12.72433
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-dw 4.21e-10
|
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-Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt
|
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-Vm -.5837 -9.2067 9.3687 -2.3984 -.03 # supcrt
|
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H4SiO4 = H3SiO4- + H+
|
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-log_k -9.83; -delta_h 6.12 kcal
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-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0
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-Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1
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-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
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-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt H2O in a1
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H4SiO4 = H2SiO4-2 + 2 H+
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-log_k -23.0; -delta_h 17.6 kcal
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-analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0
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-log_k -23; -delta_h 17.6 kcal
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-analytic -294.0184 -0.07265 11204.49 108.18466 -1119669
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PHASES
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Akermanite
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@ -209,7 +213,7 @@ Anhydrite
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-Vm 46.1 # 136.14 / 2.95
|
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Anthophyllite
|
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Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 - 8 H2O + 8 H4SiO4 # llnl.dat
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log_k 66.80
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log_k 66.8
|
||||
-delta_H -483 kJ/mol
|
||||
Vm 269
|
||||
Antigorite
|
||||
@ -245,17 +249,17 @@ Bischofite
|
||||
-analytical_expression 7.526 -1.114e-2 115.7 # ref. 3
|
||||
Vm 127.1
|
||||
Bloedite
|
||||
Na2Mg(SO4)2:4H2O = Mg++ + 2 Na+ + 2 SO4-- + 4 H2O
|
||||
Na2Mg(SO4)2:4H2O = Mg+2 + 2 Na+ + 2 SO4-2 + 4 H2O
|
||||
log_k -2.347
|
||||
-delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite
|
||||
Vm 147
|
||||
Brucite
|
||||
Mg(OH)2 = Mg++ + 2 OH-
|
||||
Mg(OH)2 = Mg+2 + 2 OH-
|
||||
log_k -10.88
|
||||
-delta_H 4.85 kcal/mol
|
||||
Vm 24.6
|
||||
Burkeite
|
||||
Na6CO3(SO4)2 = CO3-2 + 2 SO4-- + 6 Na+
|
||||
Na6CO3(SO4)2 = CO3-2 + 2 SO4-2 + 6 Na+
|
||||
log_k -0.772
|
||||
Vm 152
|
||||
Calcite
|
||||
@ -265,24 +269,24 @@ Calcite
|
||||
-analytic 8.481 -0.032644 -2133 # ref. 3 with data from Ellis, 1959, Plummer and Busenberg, 1982
|
||||
-Vm 36.9
|
||||
Carnallite
|
||||
KMgCl3:6H2O = K+ + Mg+2 + 3Cl- + 6H2O
|
||||
KMgCl3:6H2O = K+ + Mg+2 + 3 Cl- + 6 H2O
|
||||
log_k 4.35; -delta_h 1.17
|
||||
-analytical_expression 24.06 -3.11e-2 -3.09e3 # ref. 3
|
||||
Vm 173.7
|
||||
Celestite
|
||||
SrSO4 = Sr+2 + SO4-2
|
||||
log_k -6.630
|
||||
-analytic -7.14 6.11E-03 75 0 0 -1.79E-05 # ref. 3
|
||||
log_k -6.63
|
||||
-analytic -7.14 6.11E-3 75 0 0 -1.79E-5 # ref. 3
|
||||
-Vm 46.4
|
||||
Chalcedony
|
||||
SiO2 + 2 H2O = H4SiO4
|
||||
-log_k -3.55; -delta_h 4.720 kcal
|
||||
-log_k -3.55; -delta_h 4.72 kcal
|
||||
-Vm 23.1
|
||||
Chrysotile
|
||||
Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 # phreeqc.dat
|
||||
-log_k 32.2
|
||||
-delta_h -46.800 kcal
|
||||
-analytic 13.248 0.0 10217.1 -6.1894
|
||||
-delta_h -46.8 kcal
|
||||
-analytic 13.248 0 10217.1 -6.1894
|
||||
-Vm 110
|
||||
Diopside
|
||||
CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 - 2 H2O + 2 H4SiO4 # llnl.dat
|
||||
@ -293,7 +297,7 @@ Dolomite
|
||||
CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
|
||||
log_k -17.09
|
||||
delta_h -9.436 kcal
|
||||
-analytic -120.63 -0.1051 0 54.509 # 50–175°C, Bénézeth et al., 2018, GCA 224, 262-275.
|
||||
-analytic -120.63 -0.1051 0 54.509 # 50–175°C, Bénézeth et al., 2018, GCA 224, 262-275
|
||||
-Vm 64.5
|
||||
Enstatite
|
||||
MgSiO3 + 2 H+ = - H2O + Mg+2 + H4SiO4 # llnl.dat
|
||||
@ -314,7 +318,7 @@ Gaylussite
|
||||
CaNa2(CO3)2:5H2O = Ca+2 + 2 CO3-2 + 2 Na+ + 5 H2O
|
||||
log_k -9.421
|
||||
Glaserite
|
||||
NaK3(SO4)2 = Na+ + 3K+ + 2SO4-2
|
||||
NaK3(SO4)2 = Na+ + 3 K+ + 2 SO4-2
|
||||
log_k -3.803; -delta_h 25
|
||||
-Vm 123
|
||||
Glauberite
|
||||
@ -323,7 +327,7 @@ Glauberite
|
||||
-analytical_expression 218.142 0 -9285 -77.735 # ref. 3
|
||||
Vm 100.4
|
||||
Goergeyite
|
||||
K2Ca5(SO4)6H2O = 2K+ + 5Ca+2 + 6SO4-2 + H2O
|
||||
K2Ca5(SO4)6H2O = 2 K+ + 5 Ca+2 + 6 SO4-2 + H2O
|
||||
log_k -29.5
|
||||
-analytical_expression 1056.787 0 -52300 -368.06 # ref. 3
|
||||
-Vm 295.9
|
||||
@ -334,17 +338,17 @@ Gypsum
|
||||
-Vm 73.9
|
||||
Halite
|
||||
NaCl = Cl- + Na+
|
||||
log_k 1.570
|
||||
log_k 1.57
|
||||
-analytical_expression 159.605 8.4294e-2 -3975.6 -66.857 0 -4.9364e-5 # ref. 3
|
||||
-Vm 27.1
|
||||
Hexahydrite
|
||||
MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O
|
||||
log_k -1.635
|
||||
-analytical_expression -0.733 -2.80e-3 -8.57e-3 # ref. 3
|
||||
-analytical_expression -0.733 -2.8e-3 -8.57e-3 # ref. 3
|
||||
Vm 132
|
||||
Huntite
|
||||
CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- # llnl.dat
|
||||
log_k 10.30
|
||||
log_k 10.3
|
||||
-analytical_expression -1.145e3 -3.249e-1 3.941e4 4.526e2
|
||||
Vm 130.8
|
||||
Kainite
|
||||
@ -359,10 +363,10 @@ Kieserite
|
||||
-analytical_expression 47.24 -0.12077 -5.356e3 0 0 7.272e-5 # ref. 3
|
||||
Vm 53.8
|
||||
Labile_S
|
||||
Na4Ca(SO4)3:2H2O = 4Na+ + Ca+2 + 3SO4-2 + 2H2O
|
||||
Na4Ca(SO4)3:2H2O = 4 Na+ + Ca+2 + 3 SO4-2 + 2 H2O
|
||||
log_k -5.672
|
||||
Leonhardite
|
||||
MgSO4:4H2O = Mg+2 + SO4-2 + 4H2O
|
||||
MgSO4:4H2O = Mg+2 + SO4-2 + 4 H2O
|
||||
log_k -0.887
|
||||
Leonite
|
||||
K2Mg(SO4)2:4H2O = Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O
|
||||
@ -388,7 +392,7 @@ Misenite
|
||||
Nahcolite
|
||||
NaHCO3 = CO3-2 + H+ + Na+
|
||||
log_k -10.742
|
||||
Vm 38.0
|
||||
Vm 38
|
||||
Natron
|
||||
Na2CO3:10H2O = CO3-2 + 2 Na+ + 10 H2O
|
||||
log_k -0.825
|
||||
@ -399,43 +403,43 @@ Pentahydrite
|
||||
MgSO4:5H2O = Mg+2 + SO4-2 + 5 H2O
|
||||
log_k -1.285
|
||||
Pirssonite
|
||||
Na2Ca(CO3)2:2H2O = 2Na+ + Ca+2 + 2CO3-2 + 2 H2O
|
||||
Na2Ca(CO3)2:2H2O = 2 Na+ + Ca+2 + 2 CO3-2 + 2 H2O
|
||||
log_k -9.234
|
||||
Polyhalite
|
||||
K2MgCa2(SO4)4:2H2O = 2K+ + Mg+2 + 2 Ca+2 + 4SO4-2 + 2 H2O
|
||||
K2MgCa2(SO4)4:2H2O = 2 K+ + Mg+2 + 2 Ca+2 + 4 SO4-2 + 2 H2O
|
||||
log_k -13.744
|
||||
Vm 218
|
||||
Portlandite
|
||||
Ca(OH)2 = Ca+2 + 2 OH-
|
||||
log_k -5.190
|
||||
log_k -5.19
|
||||
Quartz
|
||||
SiO2 + 2 H2O = H4SiO4
|
||||
-log_k -3.98; -delta_h 5.990 kcal
|
||||
-log_k -3.98; -delta_h 5.99 kcal
|
||||
-Vm 22.67
|
||||
Schoenite
|
||||
K2Mg(SO4)2:6H2O = 2K+ + Mg+2 + 2 SO4-2 + 6H2O
|
||||
K2Mg(SO4)2:6H2O = 2 K+ + Mg+2 + 2 SO4-2 + 6 H2O
|
||||
log_k -4.328
|
||||
Sepiolite(d)
|
||||
Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat
|
||||
Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat
|
||||
-log_k 18.66
|
||||
-Vm 162
|
||||
Sepiolite
|
||||
Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat
|
||||
-log_k 15.760
|
||||
-delta_h -10.700 kcal
|
||||
Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat
|
||||
-log_k 15.76
|
||||
-delta_h -10.7 kcal
|
||||
-Vm 154
|
||||
SiO2(a)
|
||||
SiO2 + 2 H2O = H4SiO4
|
||||
-log_k -2.71; -delta_h 3.340 kcal
|
||||
-log_k -2.71; -delta_h 3.34 kcal
|
||||
-analytic 20.42 3.107e-3 -1492 -7.68 # ref. 3
|
||||
-Vm 25.7
|
||||
Sylvite
|
||||
KCl = K+ + Cl-
|
||||
log_k 0.90; -delta_h 8
|
||||
log_k 0.9; -delta_h 8
|
||||
-analytical_expression -50.571 9.8815e-2 1.3135e4 0 -1.3754e6 -7.393e-5 # ref. 3
|
||||
Vm 37.5
|
||||
Syngenite
|
||||
K2Ca(SO4)2:H2O = 2K+ + Ca+2 + 2SO4-2 + H2O
|
||||
K2Ca(SO4)2:H2O = 2 K+ + Ca+2 + 2 SO4-2 + H2O
|
||||
log_k -6.43; -delta_h -32.65 # ref. 3
|
||||
-Vm 127.3
|
||||
Talc
|
||||
@ -448,7 +452,7 @@ Thenardite
|
||||
-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3
|
||||
-Vm 52.9
|
||||
Trona
|
||||
Na3H(CO3)2:2H2O = 3 Na+ + H+ + 2CO3-2 + 2H2O
|
||||
Na3H(CO3)2:2H2O = 3 Na+ + H+ + 2 CO3-2 + 2 H2O
|
||||
log_k -11.384
|
||||
Vm 106
|
||||
Borax
|
||||
@ -457,58 +461,58 @@ Borax
|
||||
Vm 223
|
||||
Boric_acid,s
|
||||
B(OH)3 = B(OH)3
|
||||
log_k -0.030
|
||||
log_k -0.03
|
||||
KB5O8:4H2O
|
||||
KB5O8:4H2O + 3H2O + H+ = 5B(OH)3 + K+
|
||||
KB5O8:4H2O + 3 H2O + H+ = 5 B(OH)3 + K+
|
||||
log_k 4.671
|
||||
K2B4O7:4H2O
|
||||
K2B4O7:4H2O + H2O + 2H+ = 4B(OH)3 + 2K+
|
||||
K2B4O7:4H2O + H2O + 2 H+ = 4 B(OH)3 + 2 K+
|
||||
log_k 13.906
|
||||
NaBO2:4H2O
|
||||
NaBO2:4H2O + H+ = B(OH)3 + Na+ + 3H2O
|
||||
NaBO2:4H2O + H+ = B(OH)3 + Na+ + 3 H2O
|
||||
log_k 9.568
|
||||
NaB5O8:5H2O
|
||||
NaB5O8:5H2O + 2H2O + H+ = 5B(OH)3 + Na+
|
||||
NaB5O8:5H2O + 2 H2O + H+ = 5 B(OH)3 + Na+
|
||||
log_k 5.895
|
||||
Teepleite
|
||||
Na2B(OH)4Cl + H+ = B(OH)3 + 2Na+ + Cl- + H2O
|
||||
log_k 10.840
|
||||
Na2B(OH)4Cl + H+ = B(OH)3 + 2 Na+ + Cl- + H2O
|
||||
log_k 10.84
|
||||
CO2(g)
|
||||
CO2 = CO2
|
||||
log_k -1.468
|
||||
delta_h -4.776 kcal
|
||||
-analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5
|
||||
-T_c 304.2 # critical T, K
|
||||
-P_c 72.80 # critical P, atm
|
||||
-P_c 72.8 # critical P, atm
|
||||
-Omega 0.225 # acentric factor
|
||||
H2O(g)
|
||||
H2O = H2O
|
||||
log_k 1.506; delta_h -44.03 kJ
|
||||
-T_c 647.3 # critical T, K
|
||||
-P_c 217.60 # critical P, atm
|
||||
-P_c 217.6 # critical P, atm
|
||||
-Omega 0.344 # acentric factor
|
||||
-analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6
|
||||
# redox-uncoupled gases
|
||||
Oxg(g)
|
||||
Oxg = Oxg
|
||||
-analytic -7.5001 7.8981e-003 0.0 0.0 2.0027e+005
|
||||
T_c 154.6 ; -P_c 49.80 ; -Omega 0.021
|
||||
-analytic -7.5001 7.8981e-3 0 0 2.0027e+5
|
||||
T_c 154.6; -P_c 49.8; -Omega 0.021
|
||||
Hdg(g)
|
||||
Hdg = Hdg
|
||||
-analytic -9.3114e+000 4.6473e-003 -4.9335e+001 1.4341e+000 1.2815e+005
|
||||
-T_c 33.2 ; -P_c 12.80 ; -Omega -0.225
|
||||
-analytic -9.3114e+0 4.6473e-3 -4.9335e+1 1.4341e+0 1.2815e+5
|
||||
-T_c 33.2; -P_c 12.8; -Omega -0.225
|
||||
Ntg(g)
|
||||
Ntg = Ntg
|
||||
-analytic -58.453 1.81800E-03 3199 17.909 -27460
|
||||
T_c 126.2 ; -P_c 33.50 ; -Omega 0.039
|
||||
-analytic -58.453 1.818E-3 3199 17.909 -27460
|
||||
T_c 126.2; -P_c 33.5; -Omega 0.039
|
||||
Mtg(g)
|
||||
Mtg = Mtg
|
||||
-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
|
||||
T_c 190.6 ; -P_c 45.40 ; -Omega 0.008
|
||||
T_c 190.6; -P_c 45.4; -Omega 0.008
|
||||
H2Sg(g)
|
||||
H2Sg = H+ + HSg-
|
||||
-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
|
||||
T_c 373.2 ; -P_c 88.20 ; -Omega 0.1
|
||||
T_c 373.2; -P_c 88.2; -Omega 0.1
|
||||
PITZER
|
||||
-B0
|
||||
B(OH)4- K+ 0.035
|
||||
@ -520,7 +524,7 @@ PITZER
|
||||
Ba+2 Br- 0.31455 0 0 -0.33825E-3
|
||||
Ba+2 Cl- 0.5268 0 0 0 0 4.75e4 # ref. 3
|
||||
Ba+2 OH- 0.17175
|
||||
Br- H+ 0.1960 0 0 -2.049E-4
|
||||
Br- H+ 0.196 0 0 -2.049E-4
|
||||
Br- K+ 0.0569 0 0 7.39E-4
|
||||
Br- Li+ 0.1748 0 0 -1.819E-4
|
||||
Br- Mg+2 0.4327 0 0 -5.625E-5
|
||||
@ -551,7 +555,7 @@ PITZER
|
||||
H+ SO4-2 0.0298
|
||||
HCO3- K+ 0.0296 0 0 0.996E-3
|
||||
HCO3- Mg+2 0.329
|
||||
HCO3- Na+ -0.018 # ref. 3 + new -analytic for calcite
|
||||
HCO3- Na+ -0.018 # ref. 3 new -analytic for calcite
|
||||
HCO3- Sr+2 0.12
|
||||
HSO4- K+ -0.0003
|
||||
HSO4- Mg+2 0.4746
|
||||
@ -562,26 +566,26 @@ PITZER
|
||||
Li+ SO4-2 0.136275 0 0 0.5055E-3
|
||||
Mg+2 SO4-2 0.2135 -951 0 -2.34e-2 2.28e-5 # ref. 3
|
||||
Mn+2 SO4-2 0.2065
|
||||
Na+ OH- 0.0864 0 0 7.00E-4
|
||||
Na+ OH- 0.0864 0 0 7E-4
|
||||
Na+ SO4-2 2.73e-2 0 -5.8 9.89e-3 0 -1.563e5 # ref. 3
|
||||
SO4-2 Sr+2 0.200 0 0 -2.9E-3
|
||||
SO4-2 Sr+2 0.2 0 0 -2.9E-3
|
||||
-B1
|
||||
B(OH)4- K+ 0.14
|
||||
B(OH)4- Na+ 0.089
|
||||
B3O3(OH)4- Na+ -0.910
|
||||
B4O5(OH)4-2 Na+ -0.40
|
||||
B3O3(OH)4- Na+ -0.91
|
||||
B4O5(OH)4-2 Na+ -0.4
|
||||
Ba+2 Br- 1.56975 0 0 6.78E-3
|
||||
Ba+2 Cl- 0.687 0 0 1.417e-2 # ref. 3
|
||||
Ba+2 OH- 1.2
|
||||
Br- H+ 0.3564 0 0 4.467E-4
|
||||
Br- K+ 0.2212 0 0 17.40E-4
|
||||
Br- K+ 0.2212 0 0 17.4E-4
|
||||
Br- Li+ 0.2547 0 0 6.636E-4
|
||||
Br- Mg+2 1.753 0 0 3.8625E-3
|
||||
Br- Na+ 0.2791 0 0 10.79E-4
|
||||
Br- Sr+2 1.7115 0 0 6.5325E-3
|
||||
Ca+2 Br- 1.613 0 0 6.0375E-3
|
||||
Ca+2 Cl- 1.614 0 0 7.63e-3 -8.19e-7 # ref. 3
|
||||
Ca+2 HCO3- 2.977 # ref. 3 + new -analytic for calcite
|
||||
Ca+2 HCO3- 2.977 # ref. 3 new -analytic for calcite
|
||||
Ca+2 HSO4- 2.53
|
||||
Ca+2 OH- -0.2303
|
||||
Ca+2 SO4-2 3.546 0 0 5.77e-3 # ref. 3
|
||||
@ -589,7 +593,7 @@ PITZER
|
||||
Cl- H+ 0.2945 0 0 1.419E-4
|
||||
Cl- K+ 0.2168 0 -6.895 2.262e-2 -9.293e-6 -1e5 # ref. 3
|
||||
Cl- Li+ 0.3074 0 0 5.366E-4
|
||||
Cl- Mg+2 1.65 0 0 -1.09e-2 2.60e-5 # ref. 3
|
||||
Cl- Mg+2 1.65 0 0 -1.09e-2 2.6e-5 # ref. 3
|
||||
Cl- MgOH+ 1.658
|
||||
Cl- Mn+2 1.55025
|
||||
Cl- Na+ 0.2769 1.377e4 46.8 -6.9512e-2 2e-5 -7.4823e5 # ref. 3
|
||||
@ -601,7 +605,7 @@ PITZER
|
||||
H+ HSO4- 0.5556
|
||||
HCO3- K+ 0.25 0 0 1.104E-3 # ref. 3
|
||||
HCO3- Mg+2 0.6072
|
||||
HCO3- Na+ 0 # ref. 3 + new -analytic for calcite
|
||||
HCO3- Na+ 0 # ref. 3 new -analytic for calcite
|
||||
HSO4- K+ 0.1735
|
||||
HSO4- Mg+2 1.729
|
||||
HSO4- Na+ 0.398
|
||||
@ -618,10 +622,10 @@ PITZER
|
||||
Ca+2 Cl- -1.13 0 0 -0.0476 # ref. 3
|
||||
Ca+2 OH- -5.72
|
||||
Ca+2 SO4-2 -59.3 0 0 -0.443 -3.96e-6 # ref. 3
|
||||
Fe+2 SO4-2 -42.0
|
||||
HCO3- Na+ 8.22 0 0 -0.049 # ref. 3 + new -analytic for calcite
|
||||
Fe+2 SO4-2 -42
|
||||
HCO3- Na+ 8.22 0 0 -0.049 # ref. 3 new -analytic for calcite
|
||||
Mg+2 SO4-2 -32.45 0 -3.236e3 21.812 -1.8859e-2 # ref. 3
|
||||
Mn+2 SO4-2 -40.0
|
||||
Mn+2 SO4-2 -40
|
||||
SO4-2 Sr+2 -54.24 0 0 -0.42
|
||||
-C0
|
||||
B(OH)4- Na+ 0.0114
|
||||
@ -629,28 +633,28 @@ PITZER
|
||||
Ba+2 Cl- -0.143 -114.5 # ref. 3
|
||||
Br- Ca+2 -0.00257
|
||||
Br- H+ 0.00827 0 0 -5.685E-5
|
||||
Br- K+ -0.00180 0 0 -7.004E-5
|
||||
Br- K+ -0.0018 0 0 -7.004E-5
|
||||
Br- Li+ 0.0053 0 0 -2.813E-5
|
||||
Br- Mg+2 0.00312
|
||||
Br- Na+ 0.00116 0 0 -9.30E-5
|
||||
Br- Na+ 0.00116 0 0 -9.3E-5
|
||||
Br- Sr+2 0.00122506
|
||||
Ca+2 Cl- 1.4e-4 -57 -0.098 -7.83e-4 7.18e-7 # ref. 3
|
||||
Ca+2 SO4-2 0.114 # ref. 3
|
||||
Cl- Fe+2 -0.00860725
|
||||
Cl- H+ 0.0008 0 0 6.213E-5
|
||||
Cl- K+ -7.88e-4 91.27 0.58643 -1.298e-3 4.9567e-7 # ref. 3
|
||||
Cl- Li+ 0.00359 0 0 -4.520E-5
|
||||
Cl- Mg+2 0.00651 0 0 -2.50e-4 2.418e-7 # ref. 3
|
||||
Cl- Li+ 0.00359 0 0 -4.52E-5
|
||||
Cl- Mg+2 0.00651 0 0 -2.5e-4 2.418e-7 # ref. 3
|
||||
Cl- Mn+2 -0.0204972
|
||||
Cl- Na+ 1.48e-3 -120.5 -0.2081 0 1.166e-7 11121 # ref. 3
|
||||
Cl- Sr+2 -0.00130
|
||||
Cl- Sr+2 -0.0013
|
||||
CO3-2 K+ -0.0015
|
||||
CO3-2 Na+ 0.0044
|
||||
Fe+2 SO4-2 0.0209
|
||||
H+ SO4-2 0.0438
|
||||
HCO3- K+ -0.008
|
||||
K+ OH- 0.0041
|
||||
K+ SO4-2 8.18e-3 -625 -3.30 4.06e-3 # ref. 3
|
||||
K+ SO4-2 8.18e-3 -625 -3.3 4.06e-3 # ref. 3
|
||||
Li+ SO4-2 -0.00399338 0 0 -2.33345e-4
|
||||
Mg+2 SO4-2 2.875e-2 0 -2.084 1.1428e-2 -8.228e-6 # ref. 3
|
||||
Mn+2 SO4-2 0.01636
|
||||
@ -660,8 +664,8 @@ PITZER
|
||||
B(OH)4- Cl- -0.065
|
||||
B(OH)4- SO4-2 -0.012
|
||||
B3O3(OH)4- Cl- 0.12
|
||||
B3O3(OH)4- HCO3- -0.10
|
||||
B3O3(OH)4- SO4-2 0.10
|
||||
B3O3(OH)4- HCO3- -0.1
|
||||
B3O3(OH)4- SO4-2 0.1
|
||||
B4O5(OH)4-2 Cl- 0.074
|
||||
B4O5(OH)4-2 HCO3- -0.087
|
||||
B4O5(OH)4-2 SO4-2 0.12
|
||||
@ -692,7 +696,7 @@ PITZER
|
||||
B(OH)3 K+ -0.14
|
||||
B(OH)3 Na+ -0.097
|
||||
B(OH)3 SO4-2 0.018
|
||||
B3O3(OH)4- B(OH)3 -0.20
|
||||
B3O3(OH)4- B(OH)3 -0.2
|
||||
Ca+2 CO2 0.183
|
||||
Ca+2 H4SiO4 0.238 # ref. 3
|
||||
Cl- CO2 -0.005
|
||||
@ -703,7 +707,7 @@ PITZER
|
||||
CO2 K+ 0.051
|
||||
CO2 Mg+2 0.183
|
||||
CO2 Na+ 0.085
|
||||
CO2 SO4-2 0.075 # Rumpf and Maurer, 1993.
|
||||
CO2 SO4-2 0.075 # Rumpf and Maurer, 1993
|
||||
H2Sg Na+ 0.1047 0 -0.0413 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064
|
||||
H2Sg SO4-2 0 0 0.679
|
||||
(H2Sg)2 Na+ 0.0123 0 0.256
|
||||
@ -746,7 +750,7 @@ PITZER
|
||||
Cl- H+ Mg+2 -0.011
|
||||
Cl- H+ Na+ -0.004
|
||||
Cl- HCO3- Mg+2 -0.096
|
||||
Cl- HCO3- Na+ 0 # ref. 3 + new -analytic for calcite
|
||||
Cl- HCO3- Na+ 0 # ref. 3 new -analytic for calcite
|
||||
Cl- HSO4- H+ 0.013
|
||||
Cl- HSO4- Na+ -0.006
|
||||
Cl- K+ Mg+2 -0.022 -14.27 # ref. 3
|
||||
@ -778,18 +782,18 @@ PITZER
|
||||
HSO4- Mg+2 SO4-2 -0.0425
|
||||
HSO4- Na+ SO4-2 -0.0094
|
||||
K+ Mg+2 SO4-2 -0.048
|
||||
K+ Na+ SO4-2 -0.010
|
||||
K+ OH- SO4-2 -0.050
|
||||
K+ Na+ SO4-2 -0.01
|
||||
K+ OH- SO4-2 -0.05
|
||||
Mg+2 Na+ SO4-2 -0.015
|
||||
Na+ OH- SO4-2 -0.009
|
||||
EXCHANGE_MASTER_SPECIES
|
||||
X X-
|
||||
EXCHANGE_SPECIES
|
||||
X- = X-
|
||||
log_k 0.0
|
||||
log_k 0
|
||||
|
||||
Na+ + X- = NaX
|
||||
log_k 0.0
|
||||
log_k 0
|
||||
|
||||
K+ + X- = KX
|
||||
log_k 0.7
|
||||
@ -799,26 +803,26 @@ EXCHANGE_SPECIES
|
||||
log_k -0.08
|
||||
delta_h 1.4 # Merriam & Thomas, 1956
|
||||
|
||||
Ca+2 + 2X- = CaX2
|
||||
Ca+2 + 2 X- = CaX2
|
||||
log_k 0.8
|
||||
delta_h 7.2 # Van Bladel & Gheyl, 1980
|
||||
|
||||
Mg+2 + 2X- = MgX2
|
||||
Mg+2 + 2 X- = MgX2
|
||||
log_k 0.6
|
||||
delta_h 7.4 # Laudelout et al., 1968
|
||||
|
||||
Sr+2 + 2X- = SrX2
|
||||
Sr+2 + 2 X- = SrX2
|
||||
log_k 0.91
|
||||
delta_h 5.5 # Laudelout et al., 1968
|
||||
|
||||
Ba+2 + 2X- = BaX2
|
||||
Ba+2 + 2 X- = BaX2
|
||||
log_k 0.91
|
||||
delta_h 4.5 # Laudelout et al., 1968
|
||||
|
||||
Mn+2 + 2X- = MnX2
|
||||
Mn+2 + 2 X- = MnX2
|
||||
log_k 0.52
|
||||
|
||||
Fe+2 + 2X- = FeX2
|
||||
Fe+2 + 2 X- = FeX2
|
||||
log_k 0.44
|
||||
|
||||
SURFACE_MASTER_SPECIES
|
||||
@ -834,7 +838,7 @@ SURFACE_SPECIES
|
||||
# strong binding site--Hfo_s,
|
||||
|
||||
Hfo_sOH = Hfo_sOH
|
||||
log_k 0.0
|
||||
log_k 0
|
||||
|
||||
Hfo_sOH + H+ = Hfo_sOH2+
|
||||
log_k 7.29 # = pKa1,int
|
||||
@ -845,7 +849,7 @@ SURFACE_SPECIES
|
||||
# weak binding site--Hfo_w
|
||||
|
||||
Hfo_wOH = Hfo_wOH
|
||||
log_k 0.0
|
||||
log_k 0
|
||||
|
||||
Hfo_wOH + H+ = Hfo_wOH2+
|
||||
log_k 7.29 # = pKa1,int
|
||||
@ -872,8 +876,8 @@ SURFACE_SPECIES
|
||||
Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+
|
||||
log_k -6.58
|
||||
|
||||
Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+
|
||||
log_k -17.60
|
||||
Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+
|
||||
log_k -17.6
|
||||
# Barium
|
||||
Hfo_sOH + Ba+2 = Hfo_sOHBa+2
|
||||
log_k 5.46
|
||||
@ -906,7 +910,7 @@ SURFACE_SPECIES
|
||||
Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
|
||||
log_k -2.98
|
||||
|
||||
Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+
|
||||
Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+
|
||||
log_k -11.55
|
||||
|
||||
###############################################
|
||||
@ -937,14 +941,14 @@ SURFACE_SPECIES
|
||||
Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O
|
||||
log_k 12.56
|
||||
|
||||
Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O
|
||||
Hfo_wOH + CO3-2 + 2 H+ = Hfo_wHCO3 + H2O
|
||||
log_k 20.62
|
||||
#
|
||||
# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422.
|
||||
#
|
||||
Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28
|
||||
Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22
|
||||
Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69
|
||||
Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O; log_K 4.28
|
||||
Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22
|
||||
Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69
|
||||
|
||||
MEAN_GAMMAS
|
||||
CaCl2 Ca+2 1 Cl- 2
|
||||
|
||||
1930
wateq4f.dat
1930
wateq4f.dat
File diff suppressed because it is too large
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Reference in New Issue
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