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Viscosity #59

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merged 7 commits into from
May 20, 2024
Merged

Viscosity #59

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8f89b0d
Tony tweaked phreeqc_rates.dat and added rate_xmpls test case.
dlparkhurst May 15, 2024
0cd495c
Tony revisions to phreeqc_rates.dat and rate_xmpls
dlparkhurst May 16, 2024
bc21e69
New version from Tony
dlparkhurst May 18, 2024
92ab6fe
Results with new sit.dat
dlparkhurst May 18, 2024
2392657
Tony revised latest sit with lsp
dlparkhurst May 18, 2024
291512e
lsp of databases, changed alk of e- to 1.0 in all databases, modified…
dlparkhurst May 20, 2024
13bea2c
Merge branch 'master' into viscosity
dlparkhurst May 20, 2024
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2,100 changes: 1,052 additions & 1,048 deletions database/Amm.dat
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4,780 changes: 2,392 additions & 2,388 deletions database/Tipping_Hurley.dat
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5,894 changes: 2,949 additions & 2,945 deletions database/iso.dat
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23,812 changes: 11,908 additions & 11,904 deletions database/llnl.dat
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94 changes: 49 additions & 45 deletions database/minimum.dat
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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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