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Squashed 'database/' changes from 64d92a5a..6b0972bd

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6b0972bd Merge remote-tracking branch 'origin/master'
f9d7fa2d Tony's changes May 5 and 7.
2f8712a3 Tweaked RELEASE.TXT, fixed another GFW, this time redox.dat
5278d54f Fixed Sg gfw and alkalinity in Amm.dat, phreeqc.dat, and pitzer.dat. Updated RELEASE.TXT

git-subtree-dir: database
git-subtree-split: 6b0972bd436a1ca6d7dfaf69d5d5307d8b232513
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Darth Vader 2023-05-26 04:22:38 +00:00
parent ef475d0f25
commit 25d296d554
4 changed files with 66 additions and 54 deletions
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54
Amm.dat
View File

@ -56,7 +56,7 @@ Cu(+1) Cu+1 0 Cu
Hdg Hdg 0 Hdg 2.016 # H2 gas
Oxg Oxg 0 Oxg 32 # O2 gas
Mtg Mtg 0 Mtg 16.032 # CH4 gas
Sg H2Sg 1.0 H2Sg 34.08
Sg H2Sg 0.0 H2Sg 32.064 # H2S gas
Ntg Ntg 0 Ntg 28.0134 # N2 gas
SOLUTION_SPECIES
@ -126,9 +126,9 @@ Cl- = Cl-
-viscosity 0 0 0 0 0 0 1 # the reference solute
CO3-2 = CO3-2
-gamma 5.4 0
-dw 0.955e-9 27.4 13.7 94.1
-Vm 8.61 -10.26 -19.54 -0.150 4.63 0 3.32 0 -3.56e-2 0.770
-viscosity 0 0.289 3.70e-2 5e-5 -3.03e-2 2.013 -2.04
-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
-viscosity 0 0.301 4.12e-2 1.44e-3 1.41e-2 1.364 -2.00
SO4-2 = SO4-2
-gamma 5.0 -0.04
-dw 1.07e-9 187 2.64 22.6
@ -143,7 +143,7 @@ AmmH+ = AmmH+
-gamma 2.5 0
-dw 1.98e-9 312 0.95 4.53
-Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1
-viscosity 7.25e-2 -0.142 1.97e-2 8.44e-3 3.92e-2 0.945
-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
H3BO3 = H3BO3
-dw 1.1e-9
-Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt
@ -190,7 +190,7 @@ Mtg = Mtg # CH4
-dw 1.85e-9
-Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
Ntg = Ntg # N2
-dw 1.96e-9
-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
-Vm 7 # Pray et al., 1952, IEC 44. 1146
H2Sg = H2Sg # H2S
-dw 2.1e-9
@ -222,18 +222,21 @@ CO3-2 + H+ = HCO3-
-delta_h -3.561 kcal
-analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9
-gamma 5.4 0
-dw 1.18e-9 -163 0.808 -3.18
-Vm 9.14 -1.64 -12.00 0 1.63 0 0 132 0 0.667
-viscosity 0 0.670 1.03e-2 0 0 0 1.082
-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
-dw 1.18e-9 -182 0.351 -4.94
-viscosity 0 0.117 -2.91e-2 0 0 0 0.896
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
-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
-gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T
-log_k -1.8
-analytical_expression 8.68 -0.0103 -2190
-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
-Vm 14.58 1.84 4.14 -2.46 -3.20
CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
-log_k 41.071
@ -265,6 +268,7 @@ HS- + H+ = H2S
-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
2H2S = (H2S)2 # activity correction for H2S solubility at high P, T
-analytical_expression 10.227 -0.01384 -2200
-dw 2.1e-9
-Vm 36.41 -71.95 0 0 2.58
H2Sg = HSg- + H+
-log_k -6.994
@ -275,6 +279,7 @@ H2Sg = HSg- + H+
-Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt
2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
-analytical_expression 10.227 -0.01384 -2200
-dw 2.1e-9
-Vm 36.41 -71.95 0 0 2.58
NO3- + 2 H+ + 2 e- = NO2- + H2O
-log_k 28.570
@ -285,7 +290,7 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O
2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O
-log_k 207.08
-delta_h -312.130 kcal
-dw 1.96e-9
-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
-Vm 7 # Pray et al., 1952, IEC 44. 1146
AmmH+ = Amm + H+
-log_k -9.252
@ -293,18 +298,18 @@ AmmH+ = Amm + H+
-analytic 0.6322 -0.001225 -2835.76
-dw 2.28e-9
-Vm 6.69 2.8 3.58 -2.88 1.43
-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
#NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O
# -log_k 119.077
# -delta_h -187.055 kcal
# -gamma 2.5 0
# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1
AmmH+ + SO4-2 = AmmHSO4-
-log_k 1.1
-delta_h -0.47 kcal
-gamma 0 0
-Vm 13.69 0 -33.54 0 0 0 11.99 0 -0.134 1
-dw 7.46e-10
-viscosity -0.109 0.242 1.218e-3 -3.14e-2 8.9e-3 1.631 0.255
-log_k 1.11; -delta_h 13.2 kcal
-gamma 5 -0.163
-Vm 13.56 0 -31.15 0 0 0 11.20 0 -0.1287 1
-dw 1.1e-9 400 1.85 200
-viscosity 0.262 0 0 9.49e-2 3.81e-2 0.438 0.507
H3BO3 = H2BO3- + H+
-log_k -9.24
-delta_h 3.224 kcal
@ -432,18 +437,19 @@ Mg+2 + F- = MgF+
-Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt
Na+ + OH- = NaOH
-log_k -10 # remove this complex
# Na+ + CO3-2 = NaCO3- # the HCO3- and CO3-2 cmplxs are not necessary for the SC
# Na+ + CO3-2 = NaCO3- # the CO3-2 cmplx is not necessary for the SC
# -log_k 1.27
# -delta_h 8.91 kcal
# -dw 1.2e-9 -400 1e-10 1e-10
# -Vm 3.812 0.196 20.0 -9.60 3.02 1e-5 2.65 0 2.54e-2 1
# -viscosity 0.104 -1.65 0.169 8.66e-2 2.60e-2 1.76 -0.90
# Na+ + HCO3- = NaHCO3
# -log_k 0.14
# -delta_h -6.71 kcal
# -dw 6.73e-10 -400 1e-10 1e-10
# -Vm 6.22
# -viscosity -0.026 0 0 -0.182 0 3
Na+ + HCO3- = NaHCO3
-log_k -0.18; -delta_h 27 kJ
-analytical_expression 0.1 -6.111e-3 -1600 2.794 # optimized with data in Appelo, 2015, Appl. Geochem. 55, 62–71.
-gamma 0 0.23
-dw 6.73e-10 -400 1e-10 1e-10
-Vm 9 -6
-viscosity 0 0 0 0.1 3e-2
Na+ + SO4-2 = NaSO4-
-log_k 0.6; -delta_h -14.4 kJ
-analytical_expression -7.99 1.637e-2 0 0 3.29e5 # mirabilite/thenardite solubilities, 0 - 200 oC

55
phreeqc.dat
View File

@ -56,7 +56,7 @@ Cu(+1) Cu+1 0 Cu
Hdg Hdg 0 Hdg 2.016 # H2 gas
Oxg Oxg 0 Oxg 32 # O2 gas
Mtg Mtg 0 Mtg 16.032 # CH4 gas
Sg H2Sg 1.0 H2Sg 34.08
Sg H2Sg 0.0 H2Sg 32.064 # H2S gas
Ntg Ntg 0 Ntg 28.0134 # N2 gas
SOLUTION_SPECIES
@ -126,9 +126,9 @@ Cl- = Cl-
-viscosity 0 0 0 0 0 0 1 # the reference solute
CO3-2 = CO3-2
-gamma 5.4 0
-dw 0.955e-9 27.4 13.7 94.1
-Vm 8.61 -10.26 -19.54 -0.150 4.63 0 3.32 0 -3.56e-2 0.770
-viscosity 0 0.289 3.70e-2 5e-5 -3.03e-2 2.013 -2.04
-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
-viscosity 0 0.301 4.12e-2 1.44e-3 1.41e-2 1.364 -2.00
SO4-2 = SO4-2
-gamma 5.0 -0.04
-dw 1.07e-9 187 2.64 22.6
@ -143,7 +143,7 @@ NO3- = NO3-
# -gamma 2.5 0
# -dw 1.98e-9 312 0.95 4.53
# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1
# -viscosity 7.25e-2 -0.142 1.97e-2 8.44e-3 3.92e-2 0.945
# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
H3BO3 = H3BO3
-dw 1.1e-9
-Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt
@ -190,7 +190,7 @@ Mtg = Mtg # CH4
-dw 1.85e-9
-Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
Ntg = Ntg # N2
-dw 1.96e-9
-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
-Vm 7 # Pray et al., 1952, IEC 44. 1146
H2Sg = H2Sg # H2S
-dw 2.1e-9
@ -222,18 +222,20 @@ CO3-2 + H+ = HCO3-
-delta_h -3.561 kcal
-analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9
-gamma 5.4 0
-dw 1.18e-9 -163 0.808 -3.18
-Vm 9.14 -1.64 -12.00 0 1.63 0 0 132 0 0.667
-viscosity 0 0.670 1.03e-2 0 0 0 1.082
-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
-viscosity 0 0.117 -2.91e-2 0 0 0 0.896
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
-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
-gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T
-log_k -1.8
-analytical_expression 8.68 -0.0103 -2190
-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
-Vm 14.58 1.84 4.14 -2.46 -3.20
CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
-log_k 41.071
@ -265,6 +267,7 @@ HS- + H+ = H2S
-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
2H2S = (H2S)2 # activity correction for H2S solubility at high P, T
-analytical_expression 10.227 -0.01384 -2200
-dw 2.1e-9
-Vm 36.41 -71.95 0 0 2.58
H2Sg = HSg- + H+
-log_k -6.994
@ -275,6 +278,7 @@ H2Sg = HSg- + H+
-Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt
2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
-analytical_expression 10.227 -0.01384 -2200
-dw 2.1e-9
-Vm 36.41 -71.95 0 0 2.58
NO3- + 2 H+ + 2 e- = NO2- + H2O
-log_k 28.570
@ -285,7 +289,7 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O
2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O
-log_k 207.08
-delta_h -312.130 kcal
-dw 1.96e-9
-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
-Vm 7 # Pray et al., 1952, IEC 44. 1146
#AmmH+ = Amm + H+
NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
@ -294,7 +298,7 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
-gamma 2.5 0
-dw 1.98e-9 312 0.95 4.53
-Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1
-viscosity 7.25e-2 -0.142 1.97e-2 8.44e-3 3.92e-2 0.945
-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
NH4+ = NH3 + H+
-log_k -9.252
@ -302,6 +306,7 @@ NH4+ = NH3 + H+
-analytic 0.6322 -0.001225 -2835.76
-dw 2.28e-9
-Vm 6.69 2.8 3.58 -2.88 1.43
-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
#NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O
# -log_k 119.077
# -delta_h -187.055 kcal
@ -309,12 +314,11 @@ NH4+ = NH3 + H+
# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1
#AmmH+ + SO4-2 = AmmHSO4-
NH4+ + SO4-2 = NH4SO4-
-log_k 1.1
-delta_h -0.47 kcal
-gamma 0 0
-Vm 13.69 0 -33.54 0 0 0 11.99 0 -0.134 1
-dw 7.46e-10
-viscosity -0.109 0.242 1.218e-3 -3.14e-2 8.9e-3 1.631 0.255
-log_k 1.11; -delta_h 13.2 kcal
-gamma 5 -0.163
-Vm 13.56 0 -31.15 0 0 0 11.20 0 -0.1287 1
-dw 1.1e-9 400 1.85 200
-viscosity 0.262 0 0 9.49e-2 3.81e-2 0.438 0.507
H3BO3 = H2BO3- + H+
-log_k -9.24
-delta_h 3.224 kcal
@ -442,18 +446,19 @@ Mg+2 + F- = MgF+
-Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt
Na+ + OH- = NaOH
-log_k -10 # remove this complex
# Na+ + CO3-2 = NaCO3- # the HCO3- and CO3-2 cmplxs are not necessary for the SC
# Na+ + CO3-2 = NaCO3- # the CO3-2 cmplx is not necessary for the SC
# -log_k 1.27
# -delta_h 8.91 kcal
# -dw 1.2e-9 -400 1e-10 1e-10
# -Vm 3.812 0.196 20.0 -9.60 3.02 1e-5 2.65 0 2.54e-2 1
# -viscosity 0.104 -1.65 0.169 8.66e-2 2.60e-2 1.76 -0.90
# Na+ + HCO3- = NaHCO3
# -log_k 0.14
# -delta_h -6.71 kcal
# -dw 6.73e-10 -400 1e-10 1e-10
# -Vm 6.22
# -viscosity -0.026 0 0 -0.182 0 3
Na+ + HCO3- = NaHCO3
-log_k -0.18; -delta_h 27 kJ
-analytical_expression 0.1 -6.111e-3 -1600 2.794 # optimized with data in Appelo, 2015, Appl. Geochem. 55, 62–71.
-gamma 0 0.23
-dw 6.73e-10 -400 1e-10 1e-10
-Vm 9 -6
-viscosity 0 0 0 0.1 3e-2
Na+ + SO4-2 = NaSO4-
-log_k 0.6; -delta_h -14.4 kJ
-analytical_expression -7.99 1.637e-2 0 0 3.29e5 # mirabilite/thenardite solubilities, 0 - 200 oC

7
pitzer.dat
View File

@ -30,7 +30,7 @@ Sr Sr+2 0 Sr 87.62
Hdg Hdg 0 Hdg 2.016 # H2 gas
Oxg Oxg 0 Oxg 32 # Oxygen gas
Mtg Mtg 0.0 Mtg 16.032 # CH4 gas
Sg H2Sg 1.0 H2Sg 34.08 # H2S gas
Sg H2Sg 0.0 H2Sg 32.064 # H2S gas
Ntg Ntg 0 Ntg 28.0134 # N2 gas
SOLUTION_SPECIES
@ -110,7 +110,7 @@ Mtg = Mtg # CH4
-dw 1.85e-9
-Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
Ntg = Ntg # N2
-dw 1.96e-9
-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
-Vm 7 # Pray et al., 1952, IEC 44. 1146
H2Sg = H2Sg # H2S
-dw 2.1e-9
@ -132,7 +132,7 @@ CO3-2 + 2 H+ = CO2 + H2O
log_k 16.6767
delta_h -5.738 kcal
-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
-dw 1.92e-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
SO4-2 + H+ = HSO4-
log_k 1.979
@ -148,6 +148,7 @@ H2Sg = HSg- + H+
-Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt
2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
-analytical 10.227 -0.01384 -2200
-dw 2.1e-9
-Vm 36.41 -71.95 0 0 2.58
B(OH)3 + H2O = B(OH)4- + H+
log_k -9.239

4
redox/redox.dat
View File

@ -23,8 +23,8 @@ SOLUTION_MASTER_SPECIES
Cl Cl- 0 Cl 35.453
C CO3-2 2 HCO3 12.0111
C(4) CO3-2 2 HCO3 12.0111
Methane MethaneH4 0 MethaneH4 16.0143
Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05
Methane MethaneH4 0 MethaneH4 12.0111
Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05
Sulfate SulfateO4-2 0 SulfateO4 32.064
Sulfide HSulfide- 1 Sulfide 32.064
Nitrate NitrateO3- 0 Nitrate 14.0067