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lsp of databases, changed alk of e- to 1.0 in all databases, modified sit.dat

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This commit is contained in:
David Parkhurst 2024-05-19 22:32:41 -06:00
parent 1c2e59be9a
commit 26398a4424
12 changed files with 36716 additions and 36641 deletions
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Amm.dat
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minimum.dat
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@ -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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sit.dat
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@ -7,10 +7,12 @@ SOLUTION_SPECIES
# Database date: 22/08/2023 0:00:00
# Generated by XCheck Tool v5.2.0
# Comment: tidied with lsp.exe from https://phreeplot.org/lsp/lsp.html
# Redox states modified by David Parkhurst May 18, 2024
# GFW of S(6) and Si modified by David Parkhurst May 18, 2024
SOLUTION_MASTER_SPECIES
#element species alk gfw_formula element_gfw
E e- 0 0 0
E e- 1 0 0
# DLP: Set Alkalinity to 1 to account for non-master species with e- in equations
Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.0436
Adipate Adipate-2 1 Adipate 144.0700
Acetate Acetate- 1 Acetate 59.0100
@ -29,13 +31,17 @@ B B(OH)4- 1 B 10.8110
Ba Ba+2 0 Ba 137.3270
Be Be+2 0 Be 9.0122
Br Br- 0 Br 79.9040
C CO3-2 2 C 12.0110
C CO3-2 2 C 12.0110
C(2) CO 0 C # DLP
C(+4) CO3-2 2 C 12.0110
C(-4) CH4 0 C 12.0110
Ca Ca+2 0 Ca 40.0780
Cd Cd+2 -1 Cd 112.4110
Cit Cit-3 1 Cit 189.1013
Cl Cl- 0 Cl 35.4527
Cl Cl- 0 Cl 35.4527
Cl(-1) Cl- 0 Cl # DLP
Cl(0) Cl2 0 Cl # DLP
Cl(7) ClO4- 0 Cl # DLP
Cm Cm+3 0 Cm 247.0000
Co Co+2 0 Co 58.9332
Cr CrO4-2 1 Cr 51.9961
@ -64,15 +70,24 @@ Hg(+2) Hg+2 -2 Hg 200.5900
Hg(+1) Hg2+2 0 Hg 200.5900
Ho Ho+3 0 Ho 164.9303
I I- 0 I 126.9045
I(-1) I- 0 I 126.9045
I(+5) IO3- 0 I 126.9045
I(-1) I- 0 I 126.9045
I(1) IO- 0 I # DLP
I(+5) IO3- 0 I 126.9045
I(7) IO4- 0 I # DLP
Isa HIsa- 0 Isa 178.1421
K K+ 0 K 39.0983
Li Li+ 0 Li 6.9410
Malonate Malonate-2 1 Malonate 102.0464
Mg Mg+2 0 Mg 24.3050
Mn Mn+2 0 Mn 54.9380
Mo MoO4-2 0 Mo 95.9400
Mn Mn+2 0 Mn 54.9380
Mn(+2) Mn+2 0 Mn # DLP
Mn(+3) Mn+3 0 Mn # DLP
Mn(+5) MnO4-3 0 Mn # DLP
Mn(+6) MnO4-2 0 Mn # DLP
Mn(+7) MnO4- 0 Mn # DLP
Mo MoO4-2 0 Mo 95.9400
Mo(6) MoO4-2 0 Mo # DLP
Mo(3) Mo+3 0 Mo # DLP
N NO3- 0 N 14.0067
N(+5) NO3- 0 N 14.0067
N(-3) NH3 1 N 14.0067
@ -105,11 +120,12 @@ Pyrophos Pyrophos-4 2 Pyrophos 173.9500
Ra Ra+2 0 Ra 226.0250
Rb Rb+ 0 Rb 85.4678
S SO4-2 0 S 32.0660
S(+6) SO4-2 0 S 32.0660
S(+6) SO4-2 0 SO4 32.0660 # DLP
S(-2) HS- 1 S 32.0660
S(+2) S2O3-2 0 S 32.0660
S(+3) S2O4-2 0 S 32.0660
S(+4) SO3-2 1 S 32.0660
S(+4) SO3-2 1 S 32.0660
S(8) HSO5- 0 S # DLP
Sb Sb(OH)3 0 Sb 121.7600
Sb(+3) Sb(OH)3 0 Sb 121.7600
Sb(+5) Sb(OH)5 -6 Sb 121.7600
@ -117,7 +133,7 @@ Se SeO4-2 0 Se 78.9600
Se(+6) SeO4-2 0 Se 78.9600
Se(-2) HSe- -1 Se 78.9600
Se(+4) SeO3-2 1 Se 78.9600
Si H4(SiO4) 0 Si 28.0855
Si H4(SiO4) 0 SiO2 28.0855 # DLP
Sm Sm+3 0 Sm 150.3600
Sn Sn+2 -2 Sn 118.7100
Sn(+2) Sn+2 -2 Sn 118.7100
@ -1782,6 +1798,7 @@ Am+3 + 3 CO3-2 = Am(CO3)3-3
-analytic 14.6E+0 00E+0 00E+0 00E+0 00E+0
Am+3 - e- + 5 CO3-2 = Am(CO3)5-6
# This reaction should be written with Am+4
log_k -5.1 #03GUI/FAN
-analytic -51E-1 00E+0 00E+0 00E+0 00E+0
@ -4525,15 +4542,17 @@ H+ + S2O4-2 = HS2O4-
-analytic 13.29025E+0 00E+0 -21.9141E+3 00E+0 00E+0
- 2 e- + 3 I- = I3-
# DLP: This species will be in the I(-1) mole balance
log_k -18.17
delta_h 118.877 #kJ/mol
# Enthalpy of formation: -51.463 kJ/mol 92JOH/OEL
-analytic 26.56356E-1 00E+0 -62.09378E+2 00E+0 00E+0
- 2 e- + 2 Cl- + I- = ICl2-
# DLP: This species will be in the I(-1) and Cl(-1) mole balances
log_k -26.8 #96FAL/REA
-analytic -26.8E+0 00E+0 00E+0 00E+0 00E+0
- 2 H+ - 2 e- + I- + H2O = IO-
log_k -44 #96FAL/REA
-analytic -44E+0 00E+0 00E+0 00E+0 00E+0
@ -6618,36 +6637,42 @@ I- + Rb+ = RbI
-analytic -42.62245E-1 00E+0 -38.27577E+2 00E+0 00E+0
- 2 H+ - 2 e- + 2 HS- = S2-2
# DLP: This species will be in the S(-2) mole balance
log_k -10.54
delta_h 67.64 #kJ/mol
# Enthalpy of formation: +35.040 kJ/mol 04CHI
-analytic 13.10019E-1 00E+0 -35.33083E+2 00E+0 00E+0
2 H+ + 2 SO3-2 - H2O = S2O5-2
# DLP: This species will be in the S(4) mole balance
log_k 12.85 #85GOL/PAR
delta_h 2.606 #kJ/mol
# Enthalpy of formation: -973.684 kJ/mol
-analytic 13.30655E+0 00E+0 -13.61209E+1 00E+0 00E+0
- 2 e- + 2 SO4-2 = S2O8-2
# DLP: This species will be in the S(6) mole balance
log_k -65.38
delta_h 473.98 #kJ/mol
# Enthalpy of formation: -1344.700 kJ/mol 82WAG/EVA
-analytic 17.65773E+0 00E+0 -24.7577E+3 00E+0 00E+0
- 3 H+ - 4 e- + 3 HS- = S3-2
# DLP: This species will be in the S(-2) mole balance
log_k -6.51
delta_h 74.84 #kJ/mol
# Enthalpy of formation: +25.940 kJ/mol 74NAU/RYZ
-analytic 66.01405E-1 00E+0 -39.09165E+2 00E+0 00E+0
6 H+ + 2 e- + 3 SO3-2 - 3 H2O = S3O6-2
# DLP: This species will be in the S(4) mole balance
log_k 36.82
delta_h -131.646 #kJ/mol
# Enthalpy of formation: -1167.336 kJ/mol 04CHI
-analytic 13.75661E+0 00E+0 68.76349E+2 00E+0 00E+0
- 4 H+ - 6 e- + 4 HS- = S4-2
# DLP: This species will be in the S(-2) mole balance
log_k -3.58
delta_h 88.21 #kJ/mol
# Enthalpy of formation: +23.010 kJ/mol 74NAU/RYZ
@ -6660,12 +6685,14 @@ I- + Rb+ = RbI
-analytic 18.09898E+0 00E+0 21.67581E+3 00E+0 00E+0
- 5 H+ - 8 e- + 5 HS- = S5-2
# DLP: This species will be in the S(-2) mole balance
log_k -0.87
delta_h 102.84 #kJ/mol
# Enthalpy of formation: +21.340 kJ/mol 74NAU/RYZ
-analytic 17.14679E+0 00E+0 -53.71707E+2 00E+0 00E+0
18 H+ + 10 e- + 5 SO3-2 - 9 H2O = S5O6-2
# DLP: This species will be in the S(4) mole balance
log_k 115.39
delta_h -592.874 #kJ/mol
# Enthalpy of formation: -1175.704 kJ/mol 04CHI
@ -6748,14 +6775,17 @@ H+ + Sb(OH)5 - H2O = Sb(OH)4+
-analytic -14.91E+0 00E+0 00E+0 00E+0 00E+0
- 2 H+ - 2 e- + 2 HSe- = Se2-2
# DLP: This species will be in the Se(-2) mole balance
log_k -4.5 #05OLI/NOL
-analytic -45E-1 00E+0 00E+0 00E+0 00E+0
- 3 H+ - 4 e- + 3 HSe- = Se3-2
# DLP: This species will be in the Se(-2) mole balance
log_k 5.24 #05OLI/NOL
-analytic 52.4E-1 00E+0 00E+0 00E+0 00E+0
- 4 H+ - 6 e- + 4 HSe- = Se4-2
# DLP: This species will be in the Se(-2) mole balance
log_k 13.38 #05OLI/NOL
-analytic 13.38E+0 00E+0 00E+0 00E+0 00E+0
@ -7956,6 +7986,7 @@ UO2+2 + H+ + SeO3-2 = UO2HSeO3+
-analytic 11.63E+0 00E+0 00E+0 00E+0 00E+0
UO2+2 - 6 H+ - 6 e- + I- + 3 H2O = UO2IO3+
# DLP: This species will be in the U(6) and I(-1) mole balance
log_k -109.56 #92GRE/FUG
delta_h 704.37 #kJ/mol 92GRE/FUG
# Enthalpy of formation: -1228.900 kJ/mol

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