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Tony's latest changes, including F1 and F2.

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git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7962 1feff8c3-07ed-0310-ac33-dd36852eb9cd
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David L Parkhurst 2013-08-26 20:20:16 +00:00
parent b4c18486ff
commit 690518be8e
2 changed files with 39 additions and 38 deletions
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31
Amm.dat
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@ -79,9 +79,9 @@ Na+ = Na+
-gamma 4.0 0.075 -gamma 4.0 0.075
-gamma 4.08 0.082 # halite solubility -gamma 4.08 0.082 # halite solubility
-dw 1.33e-9 -dw 1.33e-9
-Vm 1.403 -2.285 4.419 -2.726 -5.125e-5 4.0 0.162 47.67 -3.09e-3 0.725 # supcrt modified -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # supcrt modified
# for calculating densities (rho) when I > 3... # for calculating densities (rho) when I > 3...
# -Vm 1.403 -2.285 4.419 -2.726 -5.125e-5 2.0 0.162 47.67 -3.09e-3 0.4 # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45
K+ = K+ K+ = K+
-gamma 3.5 0.015 -gamma 3.5 0.015
-dw 1.96e-9 -dw 1.96e-9
@ -118,15 +118,15 @@ Cl- = Cl-
CO3-2 = CO3-2 CO3-2 = CO3-2
-gamma 5.4 0.0 -gamma 5.4 0.0
-dw 0.955e-9 -dw 0.955e-9
-Vm 6.95 0 0 -5.98 8.32 0 -0.115 167 -0.026 1 # supcrt modified -Vm 5.95 0 0 -5.67 6.85 0 1.37 106 -3.43e-2 1 # supcrt modified
SO4-2 = SO4-2 SO4-2 = SO4-2
-gamma 5.0 -0.04 -gamma 5.0 -0.04
-dw 1.07e-9 -dw 1.07e-9
-Vm 8.0 2.51 -42.5 5.41 4.23 0 0 0 0 1 # supcrt modified -Vm 8 2.3 -46.04 6.245 3.82 0 0 0 0 1 # supcrt modified
NO3- = NO3- NO3- = NO3-
-gamma 3.0 0.0 -gamma 3.0 0.0
-dw 1.9e-9 -dw 1.9e-9
-Vm 6.392 6.78 0 -3.06 0.449 0 0.80 0 -1.05e-2 1 # supcrt modified -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -1.2e-2 1 # supcrt modified
AmmH+ = AmmH+ AmmH+ = AmmH+
-gamma 2.5 0.0 -gamma 2.5 0.0
-dw 1.98e-9 -dw 1.98e-9
@ -202,7 +202,7 @@ CO3-2 + H+ = HCO3-
-analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9
-gamma 5.4 0.0 -gamma 5.4 0.0
-dw 1.18e-9 -dw 1.18e-9
-Vm 8.60 0 -12.0 0 1.643 0 0 167 0 1 # supcrt modified -Vm 8.472 0 -11.5 0 1.56 0 0 146 3.16e-3 1 # supcrt modified
CO3-2 + 2 H+ = CO2 + H2O CO3-2 + 2 H+ = CO2 + H2O
-log_k 16.681 -log_k 16.681
-delta_h -5.738 kcal -delta_h -5.738 kcal
@ -386,17 +386,17 @@ Na+ + CO3-2 = NaCO3-
-log_k 1.27 -log_k 1.27
-delta_h 8.91 kcal -delta_h 8.91 kcal
-dw 5.85e-10 -dw 5.85e-10
-Vm 3.99 0 15.3 -8.12 3.11 0 2.7 0 0.026 1 -Vm 3.89 -8.23e-4 20 -9.44 3.02 9.05e-3 3.07 0 2.33e-2 1
Na+ + HCO3- = NaHCO3 Na+ + HCO3- = NaHCO3
-log_k -0.25 -log_k -0.25
-delta_h -1 kcal -delta_h -1 kcal
-dw 6.73e-10 -dw 6.73e-10
-Vm 0.51 -Vm 0.431
Na+ + SO4-2 = NaSO4- Na+ + SO4-2 = NaSO4-
-log_k 0.7 -log_k 0.7
-delta_h 1.120 kcal -delta_h 1.120 kcal
-dw 6.18e-10 -dw 6.18e-10
-Vm 1e-5 19.3 1.07 -2.05 3.41 0 4.7 0 0 0.77 # not in supcrt -Vm 1e-5 16.4 -6.78e-2 -1.05 4.14 0 6.86 0 2.42e-2 0.53 # not in supcrt
-gamma 5.4 0.0 -gamma 5.4 0.0
Na+ + HPO4-2 = NaHPO4- Na+ + HPO4-2 = NaHPO4-
-log_k 0.29 -log_k 0.29
@ -410,6 +410,7 @@ K+ + SO4-2 = KSO4-
-analytical 3.106 0.0 -673.6 -analytical 3.106 0.0 -673.6
-dw 7.46e-10 -dw 7.46e-10
-gamma 5.4 0.0 -gamma 5.4 0.0
-Vm 6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # supcrt modified
K+ + HPO4-2 = KHPO4- K+ + HPO4-2 = KHPO4-
-log_k 0.29 -log_k 0.29
-gamma 5.4 0.0 -gamma 5.4 0.0
@ -907,13 +908,13 @@ Gypsum
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-log_k -4.58 -log_k -4.58
-delta_h -0.109 kcal -delta_h -0.109 kcal
-analytic 68.2401 0.0 -3221.51 -25.0627 -analytical_expression 93.7 5.99E-03 -4e3 -35.019
-Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)
Anhydrite Anhydrite
CaSO4 = Ca+2 + SO4-2 CaSO4 = Ca+2 + SO4-2
-log_k -4.36 -log_k -4.36
-delta_h -1.710 kcal -delta_h -1.710 kcal
-analytic 84.90 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323. -analytical_expression 84.637 0 -3129.3 -31.69 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323.
-Vm 46.1 # 136.14 / 2.95 -Vm 46.1 # 136.14 / 2.95
Celestite Celestite
SrSO4 = Sr+2 + SO4-2 SrSO4 = Sr+2 + SO4-2
@ -1063,7 +1064,8 @@ Halite
Sylvite Sylvite
KCl = K+ + Cl- KCl = K+ + Cl-
log_k 0.900 log_k 0.900
-analytic 3.984 0.0 -919.55 -delta_h 8.5
# -analytic 3.984 0.0 -919.55
Vm 37.5 Vm 37.5
CO2(g) CO2(g)
CO2 = CO2 CO2 = CO2
@ -1249,8 +1251,7 @@ EXCHANGE_SPECIES
Ba+2 + 2X- = BaX2 Ba+2 + 2X- = BaX2
-log_k 0.91 -log_k 0.91
-gamma 5.0 0.0 -gamma 4.0 0.153
-gamma 4.0 0.153 # Barite solubility
-delta_h 4.5 # Laudelout et al., 1968 -delta_h 4.5 # Laudelout et al., 1968
Mn+2 + 2X- = MnX2 Mn+2 + 2X- = MnX2
@ -1284,7 +1285,6 @@ EXCHANGE_SPECIES
AlOH+2 + 2X- = AlOHX2 AlOH+2 + 2X- = AlOHX2
-log_k 0.89 -log_k 0.89
-gamma 0.0 0.0 -gamma 0.0 0.0
-gamma 5.4 0.0
SURFACE_MASTER_SPECIES SURFACE_MASTER_SPECIES
Hfo_s Hfo_sOH Hfo_s Hfo_sOH
@ -1595,6 +1595,7 @@ Pyrite
# Example of KINETICS data block for Organic_C rate: # Example of KINETICS data block for Organic_C rate:
# KINETICS 1 # KINETICS 1
# Organic_C # Organic_C
# -formula C
# -tol 1e-8 # -tol 1e-8
# # m in mol/kgw # # m in mol/kgw
# -m0 5e-3 # -m0 5e-3

46
phreeqc.dat
View File

@ -79,9 +79,9 @@ Na+ = Na+
-gamma 4.0 0.075 -gamma 4.0 0.075
-gamma 4.08 0.082 # halite solubility -gamma 4.08 0.082 # halite solubility
-dw 1.33e-9 -dw 1.33e-9
-Vm 1.403 -2.285 4.419 -2.726 -5.125e-5 4.0 0.162 47.67 -3.09e-3 0.725 # supcrt modified -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # supcrt modified
# for calculating densities (rho) when I > 3... # for calculating densities (rho) when I > 3...
# -Vm 1.403 -2.285 4.419 -2.726 -5.125e-5 2.0 0.162 47.67 -3.09e-3 0.4 # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45
K+ = K+ K+ = K+
-gamma 3.5 0.015 -gamma 3.5 0.015
-dw 1.96e-9 -dw 1.96e-9
@ -118,15 +118,15 @@ Cl- = Cl-
CO3-2 = CO3-2 CO3-2 = CO3-2
-gamma 5.4 0.0 -gamma 5.4 0.0
-dw 0.955e-9 -dw 0.955e-9
-Vm 6.95 0 0 -5.98 8.32 0 -0.115 167 -0.026 1 # supcrt modified -Vm 5.95 0 0 -5.67 6.85 0 1.37 106 -3.43e-2 1 # supcrt modified
SO4-2 = SO4-2 SO4-2 = SO4-2
-gamma 5.0 -0.04 -gamma 5.0 -0.04
-dw 1.07e-9 -dw 1.07e-9
-Vm 8.0 2.51 -42.5 5.41 4.23 0 0 0 0 1 # supcrt modified -Vm 8 2.3 -46.04 6.245 3.82 0 0 0 0 1 # supcrt modified
NO3- = NO3- NO3- = NO3-
-gamma 3.0 0.0 -gamma 3.0 0.0
-dw 1.9e-9 -dw 1.9e-9
-Vm 6.392 6.78 0 -3.06 0.449 0 0.80 0 -1.05e-2 1 # supcrt modified -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -1.2e-2 1 # supcrt modified
#AmmH+ = AmmH+ #AmmH+ = AmmH+
# -gamma 2.5 0.0 # -gamma 2.5 0.0
# -dw 1.98e-9 # -dw 1.98e-9
@ -202,7 +202,7 @@ CO3-2 + H+ = HCO3-
-analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9
-gamma 5.4 0.0 -gamma 5.4 0.0
-dw 1.18e-9 -dw 1.18e-9
-Vm 8.60 0 -12.0 0 1.643 0 0 167 0 1 # supcrt modified -Vm 8.472 0 -11.5 0 1.56 0 0 146 3.16e-3 1 # supcrt modified
CO3-2 + 2 H+ = CO2 + H2O CO3-2 + 2 H+ = CO2 + H2O
-log_k 16.681 -log_k 16.681
-delta_h -5.738 kcal -delta_h -5.738 kcal
@ -351,11 +351,11 @@ Ca+2 + H2PO4- = CaH2PO4+
-log_k 1.408 -log_k 1.408
-delta_h 3.4 kcal -delta_h 3.4 kcal
-gamma 5.4 0.0 -gamma 5.4 0.0
#Ca+2 + F- = CaF+ # Ca+2 + F- = CaF+
# -log_k 0.94 # -log_k 0.94
# -delta_h 4.120 kcal # -delta_h 4.120 kcal
# -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt
# -gamma 5.5 0.0 # -gamma 5.5 0.0
Mg+2 + H2O = MgOH+ + H+ Mg+2 + H2O = MgOH+ + H+
-log_k -11.44 -log_k -11.44
-delta_h 15.952 kcal -delta_h 15.952 kcal
@ -400,18 +400,17 @@ Na+ + CO3-2 = NaCO3-
-log_k 1.27 -log_k 1.27
-delta_h 8.91 kcal -delta_h 8.91 kcal
-dw 5.85e-10 -dw 5.85e-10
-Vm 3.99 0 15.3 -8.12 3.11 0 2.7 0 0.026 1 -Vm 3.89 -8.23e-4 20 -9.44 3.02 9.05e-3 3.07 0 2.33e-2 1
#-gamma 5.4 0.0
Na+ + HCO3- = NaHCO3 Na+ + HCO3- = NaHCO3
-log_k -0.25 -log_k -0.25
-delta_h -1 kcal -delta_h -1 kcal
-dw 6.73e-10 -dw 6.73e-10
-Vm 0.51 -Vm 0.431
Na+ + SO4-2 = NaSO4- Na+ + SO4-2 = NaSO4-
-log_k 0.7 -log_k 0.7
-delta_h 1.120 kcal -delta_h 1.120 kcal
-dw 6.18e-10 -dw 6.18e-10
-Vm 1e-5 19.3 1.07 -2.05 3.41 0 4.7 0 0 0.77 # not in supcrt -Vm 1e-5 16.4 -6.78e-2 -1.05 4.14 0 6.86 0 2.42e-2 0.53 # not in supcrt
-gamma 5.4 0.0 -gamma 5.4 0.0
Na+ + HPO4-2 = NaHPO4- Na+ + HPO4-2 = NaHPO4-
-log_k 0.29 -log_k 0.29
@ -425,6 +424,7 @@ K+ + SO4-2 = KSO4-
-analytical 3.106 0.0 -673.6 -analytical 3.106 0.0 -673.6
-dw 7.46e-10 -dw 7.46e-10
-gamma 5.4 0.0 -gamma 5.4 0.0
-Vm 6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # supcrt modified
K+ + HPO4-2 = KHPO4- K+ + HPO4-2 = KHPO4-
-log_k 0.29 -log_k 0.29
-gamma 5.4 0.0 -gamma 5.4 0.0
@ -922,13 +922,13 @@ Gypsum
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-log_k -4.58 -log_k -4.58
-delta_h -0.109 kcal -delta_h -0.109 kcal
-analytic 68.2401 0.0 -3221.51 -25.0627 -analytical_expression 93.7 5.99E-03 -4e3 -35.019
-Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)
Anhydrite Anhydrite
CaSO4 = Ca+2 + SO4-2 CaSO4 = Ca+2 + SO4-2
-log_k -4.36 -log_k -4.36
-delta_h -1.710 kcal -delta_h -1.710 kcal
-analytic 84.90 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323. -analytical_expression 84.637 0 -3129.3 -31.69 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323.
-Vm 46.1 # 136.14 / 2.95 -Vm 46.1 # 136.14 / 2.95
Celestite Celestite
SrSO4 = Sr+2 + SO4-2 SrSO4 = Sr+2 + SO4-2
@ -1078,7 +1078,8 @@ Halite
Sylvite Sylvite
KCl = K+ + Cl- KCl = K+ + Cl-
log_k 0.900 log_k 0.900
-analytic 3.984 0.0 -919.55 -delta_h 8.5
# -analytic 3.984 0.0 -919.55
Vm 37.5 Vm 37.5
CO2(g) CO2(g)
CO2 = CO2 CO2 = CO2
@ -1253,9 +1254,9 @@ EXCHANGE_SPECIES
NH4+ + X- = NH4X NH4+ + X- = NH4X
log_k 0.6 log_k 0.6
-gamma 2.5 0.0 -gamma 2.5 0.0
delta_h -2.4 # Laudelout et al., 1968 delta_h -2.4 # Laudelout et al., 1968
# AmmH+ + X- = AmmHX # AmmH+ + X- = AmmHX
# -log_k 0.6 # -log_k 0.6
# -gamma 2.5 0.0 # -gamma 2.5 0.0
@ -1278,8 +1279,7 @@ EXCHANGE_SPECIES
Ba+2 + 2X- = BaX2 Ba+2 + 2X- = BaX2
-log_k 0.91 -log_k 0.91
-gamma 5.0 0.0 -gamma 4.0 0.153
-gamma 4.0 0.153 # Barite solubility
-delta_h 4.5 # Laudelout et al., 1968 -delta_h 4.5 # Laudelout et al., 1968
Mn+2 + 2X- = MnX2 Mn+2 + 2X- = MnX2
@ -1313,7 +1313,6 @@ EXCHANGE_SPECIES
AlOH+2 + 2X- = AlOHX2 AlOH+2 + 2X- = AlOHX2
-log_k 0.89 -log_k 0.89
-gamma 0.0 0.0 -gamma 0.0 0.0
-gamma 5.4 0.0
SURFACE_MASTER_SPECIES SURFACE_MASTER_SPECIES
Hfo_s Hfo_sOH Hfo_s Hfo_sOH
@ -1624,6 +1623,7 @@ Pyrite
# Example of KINETICS data block for Organic_C rate: # Example of KINETICS data block for Organic_C rate:
# KINETICS 1 # KINETICS 1
# Organic_C # Organic_C
# -formula C
# -tol 1e-8 # -tol 1e-8
# # m in mol/kgw # # m in mol/kgw
# -m0 5e-3 # -m0 5e-3