mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-15 16:18:22 +01:00
Merge commit 'f47551aabd972c0124777e4e6c042098505e560a'
This commit is contained in:
Darth Vader
commit
7f8e09cb3d
2070
database/Amm.dat
2070
database/Amm.dat
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
5900
database/iso.dat
5900
database/iso.dat
File diff suppressed because it is too large
Load Diff
22878
database/llnl.dat
22878
database/llnl.dat
File diff suppressed because it is too large
Load Diff
@ -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
|
||||
|
||||
8718
database/minteq.dat
8718
database/minteq.dat
File diff suppressed because it is too large
Load Diff
19238
database/minteq.v4.dat
19238
database/minteq.v4.dat
File diff suppressed because it is too large
Load Diff
2072
database/phreeqc.dat
2072
database/phreeqc.dat
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
1278
database/pitzer.dat
1278
database/pitzer.dat
File diff suppressed because it is too large
Load Diff
27141
database/sit.dat
27141
database/sit.dat
File diff suppressed because it is too large
Load Diff
4292
database/wateq4f.dat
4292
database/wateq4f.dat
File diff suppressed because it is too large
Load Diff
Loading…
x
Reference in New Issue
Block a user