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Tony fixed the memory problem.

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Will rerun Valgrind one more time.

Revised Amm.dat

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/branches/concrete@10736 1feff8c3-07ed-0310-ac33-dd36852eb9cd
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David L Parkhurst 2016-01-25 17:40:40 +00:00
parent 5eb4c464a0
commit f03796ee6b
1 changed files with 31 additions and 53 deletions
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Amm.dat
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@ -41,7 +41,7 @@ N(+5) NO3- 0 NO3
N(+3) NO2- 0 NO2 N(+3) NO2- 0 NO2
N(0) N2 0 N N(0) N2 0 N
# N(-3) NH4+ NH4 14.0067 # N(-3) NH4+ NH4 14.0067
Amm AmmH+ 0 AmmH 17.0 Amm AmmH+ 0 AmmH 17.031
B H3BO3 0 B 10.81 B H3BO3 0 B 10.81
P PO4-3 2.0 P 30.9738 P PO4-3 2.0 P 30.9738
F F- 0 F 18.9984 F F- 0 F 18.9984
@ -63,39 +63,36 @@ Ntg Ntg 0 Ntg 28.0134 # N2 gas
SOLUTION_SPECIES SOLUTION_SPECIES
H+ = H+ H+ = H+
-gamma 9.0 0 -gamma 9.0 0
-dw 9.31e-9 831 # Dw(TK) = 9.31e-9 * exp(831 / TK - 831 / 298.15) * TK * 0.89 / (298.15 * viscos)
-dw 9.31e-9
e- = e- e- = e-
H2O = H2O H2O = H2O
Ca+2 = Ca+2 Ca+2 = Ca+2
-gamma 5.0 0.1650 -gamma 5.0 0.1650
-dw 0.793e-9 -dw 0.793e-9 60
-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # ref. 1 -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # ref. 1
Mg+2 = Mg+2 Mg+2 = Mg+2
-gamma 5.5 0.20 -gamma 5.5 0.20
-dw 0.705e-9 -dw 0.705e-9 24
-Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # ref. 1 -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # ref. 1
Na+ = Na+ 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-9 126
-Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # ref. 1 -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # ref. 1
# for calculating densities (rho) when I > 3... # for calculating densities (rho) when I > 3...
# -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 # -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-9 262
-Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # ref. 1 -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # ref. 1
Fe+2 = Fe+2 Fe+2 = Fe+2
-gamma 6.0 0 -gamma 6.0 0
-dw 0.719e-9 -dw 0.719e-9
-Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # ref. 1
Mn+2 = Mn+2 Mn+2 = Mn+2
-gamma 6.0 0 -gamma 6.0 0
-dw 0.688e-9 -dw 0.688e-9
-Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2
Al+3 = Al+3 Al+3 = Al+3
-gamma 9.0 0 -gamma 9.0 0
-dw 0.559e-9 -dw 0.559e-9
@ -103,11 +100,11 @@ Al+3 = Al+3
Ba+2 = Ba+2 Ba+2 = Ba+2
-gamma 5.0 0 -gamma 5.0 0
-gamma 4.0 0.153 # Barite solubility -gamma 4.0 0.153 # Barite solubility
-dw 0.848e-9 -dw 0.848e-9 46
-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 # ref. 1 -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 # ref. 1
Sr+2 = Sr+2 Sr+2 = Sr+2
-gamma 5.260 0.121 -gamma 5.260 0.121
-dw 0.794e-9 -dw 0.794e-9 161
-Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 # ref. 1 -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 # ref. 1
H4SiO4 = H4SiO4 H4SiO4 = H4SiO4
-dw 1.10e-9 -dw 1.10e-9
@ -115,7 +112,7 @@ H4SiO4 = H4SiO4
Cl- = Cl- Cl- = Cl-
-gamma 3.5 0.015 -gamma 3.5 0.015
-gamma 3.63 0.017 # cf. pitzer.dat -gamma 3.63 0.017 # cf. pitzer.dat
-dw 2.03e-9 -dw 2.03e-9 194
-Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # ref. 1 -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # ref. 1
CO3-2 = CO3-2 CO3-2 = CO3-2
-gamma 5.4 0 -gamma 5.4 0
@ -123,15 +120,15 @@ CO3-2 = CO3-2
-Vm 5.95 0 0 -5.67 6.85 0 1.37 106 -0.0343 1 # ref. 1 -Vm 5.95 0 0 -5.67 6.85 0 1.37 106 -0.0343 1 # ref. 1
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-9 108
-Vm 8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # ref. 1 -Vm 8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # ref. 1
NO3- = NO3- NO3- = NO3-
-gamma 3.0 0 -gamma 3.0 0
-dw 1.9e-9 -dw 1.9e-9 219
-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 # ref. 1 -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 # ref. 1
AmmH+ = AmmH+ AmmH+ = AmmH+
-gamma 2.5 0 -gamma 2.5 0
-dw 1.98e-9 -dw 1.98e-9 377
-Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # ref. 1 -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # ref. 1
H3BO3 = H3BO3 H3BO3 = H3BO3
-dw 1.1e-9 -dw 1.1e-9
@ -146,11 +143,11 @@ F- = F-
-Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 # ref. 2 -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 # ref. 2
Li+ = Li+ Li+ = Li+
-gamma 6.0 0 -gamma 6.0 0
-dw 1.03e-9 -dw 1.03e-9 80
-Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138
Br- = Br- Br- = Br-
-gamma 3.0 0 -gamma 3.0 0
-dw 2.01e-9 -dw 2.01e-9 258
-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 # ref. 2 -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 # ref. 2
Zn+2 = Zn+2 Zn+2 = Zn+2
-gamma 5.0 0 -gamma 5.0 0
@ -174,9 +171,8 @@ Oxg = Oxg # O2
-dw 2.35e-9 -dw 2.35e-9
-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
Mtg = Mtg # CH4 Mtg = Mtg # CH4
-dw 1.85e-9 -dw 1.85e-9
-Vm 9.01 -1.11 0 -1.85 -1.50 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125
-Vm 7.7 # CH4 solubility, 25-100C, 1-700atm
Ntg = Ntg # N2 Ntg = Ntg # N2
-dw 1.96e-9 -dw 1.96e-9
-Vm 7 # Pray et al., 1952, IEC 44. 1146 -Vm 7 # Pray et al., 1952, IEC 44. 1146
@ -187,7 +183,7 @@ H2Sg = H2Sg # H2S
H2O = OH- + H+ H2O = OH- + H+
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
-gamma 3.5 0 -gamma 3.5 0
-dw 5.27e-9 -dw 5.27e-9 470
-Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # ref. 1 -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # ref. 1
2 H2O = O2 + 4 H+ + 4 e- 2 H2O = O2 + 4 H+ + 4 e-
-log_k -86.08 -log_k -86.08
@ -219,7 +215,7 @@ CO3-2 + 2 H+ = CO2 + H2O
CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
-log_k 41.071 -log_k 41.071
-delta_h -61.039 kcal -delta_h -61.039 kcal
-dw 1.85e-9 -dw 1.85e-9
-Vm 9.01 -1.11 0 -1.85 -1.50 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125 -Vm 9.01 -1.11 0 -1.85 -1.50 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125
SO4-2 + H+ = HSO4- SO4-2 + H+ = HSO4-
-log_k 1.988 -log_k 1.988
@ -938,7 +934,7 @@ Gypsum
-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 -analytic 68.2401 0.0 -3221.51 -25.0627
-analytical_expression 93.7 5.99E-03 -4e3 -35.019 # Appelo, submitted
-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
@ -1118,50 +1114,33 @@ O2(g)
O2 = O2 O2 = O2
-log_k -2.8983 -log_k -2.8983
-analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5
-T_c 154.6; -P_c 49.80; -Omega 0.021
-T_c 154.6
-P_c 49.80
-Omega 0.021
H2(g) H2(g)
H2 = H2 H2 = H2
-log_k -3.1050 -log_k -3.1050
-delta_h -4.184 kJ -delta_h -4.184 kJ
-analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5
-T_c 33.2; -P_c 12.80; -Omega -0.225
-T_c 33.2
-P_c 12.80
-Omega -0.225
N2(g) N2(g)
N2 = N2 N2 = N2
-log_k -3.1864 -log_k -3.1864
-analytic -58.453 1.818e-3 3199 17.909 -27460 -analytic -58.453 1.818e-3 3199 17.909 -27460
-T_c 126.2; -P_c 33.50; -Omega 0.039
-T_c 126.2
-P_c 33.50
-Omega 0.039
H2S(g) H2S(g)
H2S = H+ + HS- H2S = H+ + HS-
-log_k -7.9759 -log_k -7.9759
-analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56 -analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56
-T_c 373.2; -P_c 88.20; -Omega 0.1
-T_c 373.2
-P_c 88.20
-Omega 0.1
CH4(g) CH4(g)
CH4 = CH4 CH4 = CH4
-log_k -2.8502 -log_k -2.8
-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
-T_c 190.6 -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008
-P_c 45.40
-Omega 0.008
Amm(g) Amm(g)
Amm = Amm Amm = Amm
-log_k 1.7966 -log_k 1.7966
-analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192 -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192
-T_c 405.6; -P_c 111.3; -Omega 0.25
-T_c 405.6
-P_c 111.3
-Omega 0.25
# redox-uncoupled gases # redox-uncoupled gases
Oxg(g) Oxg(g)
Oxg = Oxg Oxg = Oxg
@ -1803,19 +1782,18 @@ END
# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 # -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4
# The volume (cm3/mol) is # The volume (cm3/mol) is
# Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) + # Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) +
# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn) # a4 * 1e4 / (2600 + pb) / (T - 228) - W * 1e5 * QBrn)
# + z^2 / 2 * Av * f(I^0.5) # + z^2 / 2 * Av * f(I^0.5)
# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4 # + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4
# Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899). # Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899).
# 41.84 transforms cal/bar/mol into cm3/mol. # 41.84 transforms cal/bar/mol into cm3/mol.
# pb is pressure in bar. # pb is pressure in bar.
# W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the # W * QBrn is the energy of solvation, QBrn is the pressure dependence of the Born equation,
# W is fitted on measured solution densities.
# Born equation.
# z is charge of the solute species. # z is charge of the solute species.
# Av is the Debye-Hückel limiting slope. # Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).
# a0 is the ion-size parameter in the extended Debye-Hückel equation: # a0 is the ion-size parameter in the extended Debye-Hückel equation:
# f(I^0.5) = I^0.5) / (1 + a0 * DH_B * I^0.5), # f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
# a0 = -gamma x for cations, = 0 for anions. # a0 = -gamma x for cations, = 0 for anions.
# For details, consult ref. 1. # For details, consult ref. 1.
# #