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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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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,66 +1,70 @@ | ||
| # File 1 = C:\GitPrograms\phreeqc3-1\database\minimum.dat, 19/11/2023 20:31, 66 lines, 2360 bytes, md5=7edb88ba80cce39d28c29b0da2e5527d | ||
| # Created 17 May 2024 14:30:40 | ||
| # c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "minimum.dat" | ||
|
|
||
| SOLUTION_MASTER_SPECIES | ||
| H H+ -1.0 H 1.008 | ||
| H(0) H2 0 H | ||
| H(1) H+ -1.0 0 1 | ||
| E e- 0 0.0 0 | ||
| O H2O 0 O 16.0 | ||
| O(0) O2 0 O | ||
| O(-2) H2O 0 0 | ||
| C CO3-2 2.0 HCO3 12.0111 60 12 | ||
| Ca Ca+2 0 40.08 40.08 | ||
| Al Al+3 0 27 27 | ||
| Si H4SiO4 0 SiO2 28.0843 | ||
| H H+ -1 H 1.008 | ||
| H(0) H2 0 H | ||
| H(1) H+ -1 0 1 | ||
| E e- 1 0 0 | ||
| O H2O 0 O 16 | ||
| O(0) O2 0 O | ||
| O(-2) H2O 0 0 | ||
| C CO3-2 2 HCO3 12.0111 | ||
| Ca Ca+2 0 40.08 40.08 | ||
| Al Al+3 0 27 27 | ||
| Si H4SiO4 0 SiO2 28.0843 | ||
| SOLUTION_SPECIES | ||
| H+ = H+ | ||
| -gamma 9.0 0 | ||
| -dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 3. | ||
| -gamma 9 0 | ||
| -dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 3 | ||
| # Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc | ||
| # 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))) | ||
| e- = e- | ||
| H2O = H2O | ||
| # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence | ||
| Ca+2 = Ca+2 | ||
| -gamma 5.0 0.1650 | ||
| -dw 0.793e-9 97 3.4 24.6 | ||
| -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 | ||
| -gamma 5 0.165 | ||
| -dw 0.793e-9 97 3.4 24.6 | ||
| -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 | ||
| Al+3 = Al+3 | ||
| -gamma 9.0 0 | ||
| -dw 0.559e-9 | ||
| -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353. | ||
| -gamma 9 0 | ||
| -dw 0.559e-9 | ||
| -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353 | ||
| H4SiO4 = H4SiO4 | ||
| -dw 1.10e-9 | ||
| -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 | ||
| -dw 1.1e-9 | ||
| -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt 2*H2O in a1 | ||
| H2O = OH- + H+ | ||
| -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 | ||
| -gamma 3.5 0 | ||
| -dw 5.27e-9 548 0.52 1e-10 | ||
| -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 | ||
| -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 | ||
| -gamma 3.5 0 | ||
| -dw 5.27e-9 548 0.52 1e-10 | ||
| -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 | ||
| 2 H2O = O2 + 4 H+ + 4 e- | ||
| -log_k -86.08 | ||
| -log_k -86.08 | ||
| -delta_h 134.79 kcal | ||
| -dw 2.35e-9 | ||
| -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt | ||
| -dw 2.35e-9 | ||
| -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt | ||
| 2 H+ + 2 e- = H2 | ||
| -log_k -3.15 | ||
| -log_k -3.15 | ||
| -delta_h -1.759 kcal | ||
| -dw 5.13e-9 | ||
| -Vm 6.52 0.78 0.12 # supcrt | ||
| -dw 5.13e-9 | ||
| -Vm 6.52 0.78 0.12 # supcrt | ||
| CO3-2 = CO3-2 | ||
| -gamma 5.4 0 | ||
| -dw 0.955e-9 28.9 14.3 98.1 | ||
| -Vm 8.69 -10.2 -20.31 -0.131 4.65 0 3.75 0 -4.04e-2 0.678 | ||
| -gamma 5.4 0 | ||
| -dw 0.955e-9 28.9 14.3 98.1 | ||
| -Vm 8.69 -10.2 -20.31 -0.131 4.65 0 3.75 0 -4.04e-2 0.678 | ||
| CO3-2 + H+ = HCO3- | ||
| -log_k 10.329 | ||
| -delta_h -3.561 kcal | ||
| -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 | ||
| -gamma 5.4 0 | ||
| -dw 1.18e-9 -182 0.351 -4.94 | ||
| -Vm 9.03 -7.03e-2 -13.38 0 2.05 0 0 128 0 0.8242 | ||
| -log_k 10.329 | ||
| -delta_h -3.561 kcal | ||
| -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 | ||
| -gamma 5.4 0 | ||
| -dw 1.18e-9 -182 0.351 -4.94 | ||
| -Vm 9.03 -7.03e-2 -13.38 0 2.05 0 0 128 0 0.8242 | ||
| CO3-2 + 2 H+ = CO2 + H2O | ||
| -log_k 16.681 | ||
| -delta_h -5.738 kcal | ||
| -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 | ||
| -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 | ||
| -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 | ||
| -log_k 16.681 | ||
| -delta_h -5.738 kcal | ||
| -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 | ||
| -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 | ||
| -Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171 | ||
| -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 | ||
| END |
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