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git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6763 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst 2012-07-10 16:33:27 +00:00
parent 6655d0bc0a
commit ceeea4de42
3 changed files with 31 additions and 23 deletions
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16
Amm.dat
View File

@ -69,11 +69,11 @@ H2O = H2O
Ca+2 = Ca+2
-gamma 5.0 0.1650
-dw 0.793e-9
-Vm 0.8 -7.25 0.51 -2.48 1.84 3.64 0.073 17.8 # supcrt modified
-Vm -1.08 -3.6 13 -5 1.4 8.5 0.31 3.8 # supcrt modified
Mg+2 = Mg+2
-gamma 5.5 0.20
-dw 0.705e-9
-Vm 0.083 -8.6 6.8 -2.39 2.66 4.28 0.13 13.5 # supcrt modified
-Vm -1.21 -8.6 10.26 -2.39 1.34 8.47 0.088 23.6 # supcrt modified
Na+ = Na+
-gamma 4.0 0.075
-dw 1.33e-9
@ -97,11 +97,11 @@ Al+3 = Al+3
Ba+2 = Ba+2
-gamma 5.0 0.0
-dw 0.848e-9
-Vm 2.45 -10.06 0.34 -2.36 0.625 4.5 -0.46 88 # supcrt modified
-Vm 2.45 -10.06 0.34 -2.36 0.625 4.5 -0.46 88 # supcrt modified
Sr+2 = Sr+2
-dw 0.794e-9
-gamma 5.260 0.121
-Vm 0.12 -10.15 4.89 -2.36 -7.17e-2 38 0.8 37 # supcrt modified
-Vm 0.87 -10.15 0.36 -2.36 0.116 107 0.36 70 # supcrt modified
H4SiO4 = H4SiO4
-dw 1.10e-9
-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1
@ -112,11 +112,11 @@ Cl- = Cl-
CO3-2 = CO3-2
-gamma 5.4 0.0
-dw 0.955e-9
-Vm 5.99 -3.98 -9.81 -2.61 4.33 -1.5e-3 -2.5 207 # supcrt modified
-Vm 5.99 -3.98 -9.81 -2.61 4.33 0 -2.5 207 # supcrt modified
SO4-2 = SO4-2
-gamma 5.0 -0.04
-dw 1.07e-9
-Vm 10.57 -1.985 -11.65 -2.7 5.2 0 -1.5 142 # supcrt modified
-Vm 8.34 -0.34 -0.023 -5.4 3.47 18 -0.013 -4.7 # supcrt modified
NO3- = NO3-
-gamma 3.0 0.0
-dw 1.9e-9
@ -382,7 +382,7 @@ Na+ + SO4-2 = NaSO4-
log_k 0.7
delta_h 1.120 kcal
-dw 6.18e-10
-Vm 4.28 0 -1.62 0 0.12 0 2.88 48 # Na2SO4.xls Laliberte, 2009 + PHREEQC speciation
-Vm 1.1 18 2e-3 -2e-3 2.5 0 4.8 -10 # Na2SO4.xls Laliberte, 2009 + PHREEQC speciation
Na+ + HPO4-2 = NaHPO4-
log_k 0.29
Na+ + F- = NaF
@ -760,7 +760,7 @@ Anhydrite
log_k -4.36
delta_h -1.710 kcal
# -analytic 197.52 0.0 -8669.8 -69.835
-analytic 86.5 0 -3137 -32.411 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323.
-analytic 85.917 0 -3.137e3 -32.184 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323.
-Vm 46.1 # 136.14 / 2.95
Celestite
SrSO4 = Sr+2 + SO4-2

15
phreeqc.dat
View File

@ -69,11 +69,11 @@ H2O = H2O
Ca+2 = Ca+2
-gamma 5.0 0.1650
-dw 0.793e-9
-Vm 0.8 -7.25 0.51 -2.48 1.84 3.64 0.073 17.8 # supcrt modified
-Vm -1.08 -3.6 13 -5 1.4 8.5 0.31 3.8 # supcrt modified
Mg+2 = Mg+2
-gamma 5.5 0.20
-dw 0.705e-9
-Vm 0.083 -8.6 6.8 -2.39 2.66 4.28 0.13 13.5 # supcrt modified
-Vm -1.21 -8.6 10.26 -2.39 1.34 8.47 0.088 23.6 # supcrt modified
Na+ = Na+
-gamma 4.0 0.075
-dw 1.33e-9
@ -101,7 +101,7 @@ Ba+2 = Ba+2
Sr+2 = Sr+2
-dw 0.794e-9
-gamma 5.260 0.121
-Vm 0.12 -10.15 4.89 -2.36 -7.17e-2 38 0.8 37 # supcrt modified
-Vm 0.87 -10.15 0.36 -2.36 0.116 107 0.36 70 # supcrt modified
H4SiO4 = H4SiO4
-dw 1.10e-9
-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1
@ -112,11 +112,11 @@ Cl- = Cl-
CO3-2 = CO3-2
-gamma 5.4 0.0
-dw 0.955e-9
-Vm 5.99 -3.98 -9.81 -2.61 4.33 -1.5e-3 -2.5 207 # supcrt modified
-Vm 5.99 -3.98 -9.81 -2.61 4.33 0 -2.5 207 # supcrt modified
SO4-2 = SO4-2
-gamma 5.0 -0.04
-dw 1.07e-9
-Vm 10.57 -1.985 -11.65 -2.7 5.2 0 -1.5 142 # supcrt modified
-Vm 8.34 -0.34 -0.023 -5.4 3.47 18 -0.013 -4.7 # supcrt modified
NO3- = NO3-
-gamma 3.0 0.0
-dw 1.9e-9
@ -377,7 +377,7 @@ Na+ + SO4-2 = NaSO4-
log_k 0.7
delta_h 1.120 kcal
-dw 6.18e-10
-Vm 4.28 0 -1.62 0 0.12 0 2.88 48 # Na2SO4.xls Laliberte, 2009 + PHREEQC speciation
-Vm 1.1 18 2e-3 -2e-3 2.5 0 4.8 -10 # Na2SO4.xls Laliberte, 2009 + PHREEQC speciation
Na+ + HPO4-2 = NaHPO4-
log_k 0.29
Na+ + F- = NaF
@ -754,7 +754,8 @@ Anhydrite
CaSO4 = Ca+2 + SO4-2
log_k -4.36
delta_h -1.710 kcal
-analytic 86.5 0 -3137 -32.411 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323.
# -analytic 197.52 0.0 -8669.8 -69.835
-analytic 85.917 0 -3.137e3 -32.184 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323.
-Vm 46.1 # 136.14 / 2.95
Celestite
SrSO4 = Sr+2 + SO4-2

23
pitzer.dat
View File

@ -39,15 +39,19 @@ e- = e-
H2O = H2O
Ca+2 = Ca+2
-dw 0.793e-9
-Vm 0.8 -7.25 0.51 -2.48 1.84 3.64 0.073 17.8 # supcrt modified
-millero -19.69 0.1058 -0.001256 1.617 -0.075 0.0008262
-Vm -1.08 -3.6 13 -5 1.4 8.5 0.31 3.8 # supcrt modified
Mg+2 = Mg+2
-dw 0.705e-9
-Vm 0.083 -8.6 6.8 -2.39 2.66 4.28 0.13 13.5 # supcrt modified
-millero -22.32 0.0868 -0.0016 2.017 -0.125 0.001457
-Vm -1.21 -8.6 10.26 -2.39 1.34 8.47 0.088 23.6 # supcrt modified
Na+ = Na+
-dw 1.33e-9
-millero -3.46 0.1092 -0.000768 2.698 -0.106 0.001651
-Vm 1.53 -2.285 4.57 -2.726 0.169 2.6 -0.28 44 # supcrt modified
K+ = K+
-dw 1.96e-9
-millero -3.46 0.1092 -0.000768 2.698 -0.106 0.001651
-Vm 3.72 -1.473 5.22 -2.712 0.471 0 -0.81 65 # supcrt modified
Fe+2 = Fe+2
-dw 0.719e-9
@ -57,24 +61,26 @@ Mn+2 = Mn+2
-Vm -.1016 -8.0295 8.9060 -2.4471 1.4006 # supcrt
Ba+2 = Ba+2
-dw 0.848e-9
-Vm 2.45 -10.06 0.34 -2.36 0.625 4.5 -0.46 88 # supcrt modified
-Vm 2.45 -10.06 0.34 -2.36 0.625 4.5 -0.46 88 # supcrt modified
Sr+2 = Sr+2
-dw 0.794e-9
-Vm 0.12 -10.15 4.89 -2.36 -7.17e-2 38 0.8 37 # supcrt modified
-Vm 0.87 -10.15 0.36 -2.36 0.116 107 0.36 70 # supcrt modified
Cl- = Cl-
-dw 2.03e-9
-millero 16.37 0.0896 -0.001264 -1.494 0.034 -0.000621
-Vm 4.03 5.9 5.27 -3.09 1.734 0 -0.3 18 # supcrt modified
CO3-2 = CO3-2
log_k 0.000
-dw 0.955e-9
-Vm 5.99 -3.98 -9.81 -2.61 4.33 -1.5e-3 -2.5 207
-Vm 5.99 -3.98 -9.81 -2.61 4.33 0 -2.5 207
SO4-2 = SO4-2
log_k 0.000
-dw 1.07e-9
-Vm 10.57 -1.985 -11.65 -2.7 5.2 0 -1.5 142 # supcrt modified
-Vm 8.7 -0.33 -0.15 -4.6 4.1 1.1 0.4 69 # supcrt modified
B(OH)3 = B(OH)3
log_k 0.000
-dw 1.1e-9
-millero 36.56 0.130 -0.00081 # d, e and f not reported by Millero, 2000
-Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt
Li+ = Li+
log_k 0.000
@ -83,6 +89,7 @@ Li+ = Li+
Br- = Br-
log_k 0.000
-dw 2.01e-9
-millero 22.98 0.0934 -0.000968 -1.675 0.05 -0.001105
-Vm 5.2690 6.5940 4.7450 -3.1430 1.3858 # supcrt
# redox-uncoupled gases
Hdg = Hdg # H2
@ -122,7 +129,7 @@ SO4-2 + H+ = HSO4-
delta_h 4.91 kcal
-analytic -5.3585 0.0183412 557.2461
-dw 1.33e-9
-Vm 6.9788 9.2590 2.1108 -3.1618 1.1748 # supcrt
-Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 # supcrt modified
H2Sg = HSg- + H+
log_k -6.994
delta_h 5.30 kcal
@ -165,7 +172,7 @@ Anhydrite
CaSO4 = Ca+2 + SO4-2
log_k -4.362
# -analytic 422.950 0.0 -18431. -147.708
-analytic 86.5 0 -3137 -32.411 # 50 - 160oC, 1 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323.
-analytic 79.507 0 -2.705e3 -30.17 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323.
-Vm 46.1 # 136.14 / 2.95
Aragonite
CaCO3 = CO3-2 + Ca+2