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Squashed 'database/' changes from ec0212de..dd98e151

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dd98e151 Tony's changes Mar 12 plus my corrections.
c61c35ec Tony changes to basicsubs, updated viscosity for Sr, NH4, and tidied databases.

git-subtree-dir: database
git-subtree-split: dd98e151672348f240062be7fe72242e86226696
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Darth Vader 2025-03-14 18:23:18 +00:00
parent 4a6ec6151e
commit a3aa597dd5
11 changed files with 17268 additions and 17270 deletions
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30
Amm.dat
View File

@ -76,7 +76,7 @@ H+ = H+
# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
e- = e-
H2O = H2O
-dw 2.299e-9 -254
-dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740.
# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
Li+ = Li+
-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
@ -107,9 +107,9 @@ Ca+2 = Ca+2
-dw 0.792e-9 34 5.411 0 1.046
Sr+2 = Sr+2
-gamma 5.26 0.121
-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
-Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
-viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
-dw 0.794e-9 18 0.681 2.069 0.965 0.271
Ba+2 = Ba+2
-gamma 5 0
-gamma 4 0.153 # Barite solubility
@ -155,7 +155,7 @@ NO3- = NO3-
AmmH+ = AmmH+
-gamma 2.5 0
-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
-viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
-dw 1.98e-9 203 1.47 2.644 6.81e-2
H3BO3 = H3BO3
-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
@ -170,7 +170,7 @@ F- = F-
-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586
-dw 1.46e-9 -36 4.352
Br- = Br-
-gamma 3 0
-gamma 3 0.045
-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
-dw 2.09e-9 208 3.5 0 0.5737
@ -199,7 +199,7 @@ Mtg = Mtg # CH4
-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
-dw 1.85e-9
Ntg = Ntg # N2
-Vm 7 # Pray et al., 1952, IEC 44 1146
-Vm 7 # Pray et al., 1952, IEC 44, 1146
-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
H2Sg = H2Sg # H2S
-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
@ -304,7 +304,7 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O
# -delta_h -187.055 kcal
# -gamma 2.5 0
# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
# -viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
# -dw 1.98e-9 203 1.47 2.644 6.81e-2
AmmH+ = Amm + H+
#NH4+ = NH3 + H+
@ -312,14 +312,14 @@ AmmH+ = Amm + H+
-delta_h 12.48 kcal
-analytic 0.6322 -0.001225 -2835.76
-Vm 6.69 2.8 3.58 -2.88 1.43
-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
-viscosity 0 -2.24e-2 0.101 8.66e-3 2.86e-2 -0.143 -0.769
-dw 2.28e-9
AmmH+ + SO4-2 = AmmHSO4-
#NH4+ + SO4-2 = NH4SO4-
-gamma 2.08 -0.0416
-log_k 1.211; -delta_h 8.56 kJ
-gamma 2.10 -0.0419
-log_k 1.212; -delta_h 8.61 kJ
-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
-viscosity 0 0.121 -8e-3 0.177 -8e-3 0.512 0.629
-dw 0.9e-9 100 2.1 2 0
H3BO3 = H2BO3- + H+
-log_k -9.24
@ -372,7 +372,7 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
-log_k 10.91; -delta_h 4.38 kcal
-analytic -6.009 3.377e-2 2044
-gamma 6 0
-Vm 30.19 .01 5.75 -2.78 .308 5.4
-Vm 3.19 .01 5.75 -2.78 .308 5.4
-dw 5.06e-10
Ca+2 + SO4-2 = CaSO4
-log_k 2.25
@ -1944,7 +1944,7 @@ END
# 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),
# a0 = -gamma x for cations, = 0 for anions.
# For details, consult ref. 1.
# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
# =============================================================================================
# The viscosity is calculated with a (modified) Jones-Dole equation:
# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
@ -1953,7 +1953,7 @@ END
# # b0 b1 b2 d1 d2 d3 tan
# z_i is absolute charge number, m_i is molality of i
# B_i = b0 + b1 exp(-b2 * tc)
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
# D_i = d1 * exp(-d2 tc)
# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 · m_i)^d3) / (2 + fI), fI is an ionic strength term.
# For details, consult ref. 4.

132
Tipping_Hurley.dat
View File

@ -6,72 +6,72 @@
SOLUTION_MASTER_SPECIES
Ag Ag+ 0 107.868 107.868
Al Al+3 0 26.9815 26.9815
Alkalinity CO3-2 1 50.05 50.05
As H3AsO4 -1 74.9216 74.9216
As(+3) H3AsO3 0 74.9216 74.9216
As(+5) H3AsO4 -1 74.9216
B H3BO3 0 10.81 10.81
Ba Ba+2 0 137.34 137.34
Br Br- 0 79.904 79.904
C CO3-2 2 61.0173 12.0111
C(+4) CO3-2 2 61.0173
C(-4) CH4 0 16.042
Ca Ca+2 0 40.08 40.08
Cd Cd+2 0 112.4 112.4
Cl Cl- 0 35.453 35.453
Cs Cs+ 0 132.905 132.905
Cu Cu+2 0 63.546 63.546
Cu(+1) Cu+1 0 63.546
Cu(+2) Cu+2 0 63.546
E e- 1 0 0
F F- 0 18.9984 18.9984
Fe Fe+2 0 55.847 55.847
Fe(+2) Fe+2 0 55.847
Fe(+3) Fe+3 -2 55.847
Fulvate Fulvate-2 0 650 650
H H+ -1 1.008 1.008
H(0) H2 0 1.008
H(1) H+ -1 1.008
Humate Humate-2 0 2000 2000
I I- 0 126.9044 126.9044
K K+ 0 39.102 39.102
Li Li+ 0 6.939 6.939
Mg Mg+2 0 24.312 24.312
Mn Mn+2 0 54.938 54.938
Mn(2) Mn+2 0 54.938
Mn(3) Mn+3 0 54.938
Mn(6) MnO4-2 0 54.938
Mn(7) MnO4- 0 54.938
N NO3- 0 14.0067 14.0067
N(-3) NH4+ 0 14.0067
N(0) N2 0 14.0067
N(+3) NO2- 0 14.0067
N(+5) NO3- 0 14.0067
Na Na+ 0 22.9898 22.9898
Ni Ni+2 0 58.71 58.71
O H2O 0 16 16
O(-2) H2O 0 18.016
O(0) O2 0 16
P PO4-3 2 30.9738 30.9738
Pb Pb+2 0 207.19 207.19
Rb Rb+ 0 85.47 85.47
S SO4-2 0 96.0616 32.064
S(-2) H2S 0 32.064
S(6) SO4-2 0 96.0616
Se SeO4-2 0 78.96 78.96
Se(-2) HSe- 0 78.96
Se(4) SeO3-2 0 78.96
Se(6) SeO4-2 0 78.96
Si H4SiO4 0 60.0843 28.0843
Sr Sr+2 0 87.62 87.62
Zn Zn+2 0 65.37 65.37
U UO2+2 0 238.029 238.029
U(3) U+3 0 238.029 238.029
U(4) U+4 0 238.029 238.029
U(5) UO2+ 0 238.029 238.029
U(6) UO2+2 0 238.029 238.029
Ag Ag+ 0.0 107.868 107.868
Al Al+3 0.0 26.9815 26.9815
Alkalinity CO3-2 1.0 50.05 50.05
As H3AsO4 -1.0 74.9216 74.9216
As(+3) H3AsO3 0.0 74.9216 74.9216
As(+5) H3AsO4 -1.0 74.9216
B H3BO3 0.0 10.81 10.81
Ba Ba+2 0.0 137.34 137.34
Br Br- 0.0 79.904 79.904
C CO3-2 2.0 61.0173 12.0111
C(+4) CO3-2 2.0 61.0173
C(-4) CH4 0.0 16.042
Ca Ca+2 0.0 40.08 40.08
Cd Cd+2 0.0 112.4 112.4
Cl Cl- 0.0 35.453 35.453
Cs Cs+ 0.0 132.905 132.905
Cu Cu+2 0.0 63.546 63.546
Cu(+1) Cu+1 0.0 63.546
Cu(+2) Cu+2 0.0 63.546
E e- 0.0 0.0 0.0
F F- 0.0 18.9984 18.9984
Fe Fe+2 0.0 55.847 55.847
Fe(+2) Fe+2 0.0 55.847
Fe(+3) Fe+3 -2.0 55.847
Fulvate Fulvate-2 0.0 650. 650.
H H+ -1. 1.008 1.008
H(0) H2 0.0 1.008
H(1) H+ -1. 1.008
Humate Humate-2 0.0 2000. 2000.
I I- 0.0 126.9044 126.9044
K K+ 0.0 39.102 39.102
Li Li+ 0.0 6.939 6.939
Mg Mg+2 0.0 24.312 24.312
Mn Mn+2 0.0 54.938 54.938
Mn(2) Mn+2 0.0 54.938
Mn(3) Mn+3 0.0 54.938
Mn(6) MnO4-2 0.0 54.938
Mn(7) MnO4- 0.0 54.938
N NO3- 0.0 14.0067 14.0067
N(-3) NH4+ 0.0 14.0067
N(0) N2 0.0 14.0067
N(+3) NO2- 0.0 14.0067
N(+5) NO3- 0.0 14.0067
Na Na+ 0.0 22.9898 22.9898
Ni Ni+2 0.0 58.71 58.71
O H2O 0.0 16.00 16.00
O(-2) H2O 0.0 18.016
O(0) O2 0.0 16.00
P PO4-3 2.0 30.9738 30.9738
Pb Pb+2 0.0 207.19 207.19
Rb Rb+ 0.0 85.47 85.47
S SO4-2 0.0 96.0616 32.064
S(-2) H2S 0.0 32.064
S(6) SO4-2 0.0 96.0616
Se SeO4-2 0.0 78.96 78.96
Se(-2) HSe- 0.0 78.96
Se(4) SeO3-2 0.0 78.96
Se(6) SeO4-2 0.0 78.96
Si H4SiO4 0.0 60.0843 28.0843
Sr Sr+2 0.0 87.62 87.62
Zn Zn+2 0.0 65.37 65.37
U UO2+2 0.0 238.0290 238.0290
U(3) U+3 0.0 238.0290 238.0290
U(4) U+4 0.0 238.0290 238.0290
U(5) UO2+ 0.0 238.0290 238.0290
U(6) UO2+2 0.0 238.0290 238.0290
SOLUTION_SPECIES

30
phreeqc.dat
View File

@ -80,7 +80,7 @@ H+ = H+
# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
e- = e-
H2O = H2O
-dw 2.299e-9 -254
-dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740.
# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
Li+ = Li+
-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
@ -111,9 +111,9 @@ Ca+2 = Ca+2
-dw 0.792e-9 34 5.411 0 1.046
Sr+2 = Sr+2
-gamma 5.26 0.121
-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
-Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
-viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
-dw 0.794e-9 18 0.681 2.069 0.965 0.271
Ba+2 = Ba+2
-gamma 5 0
-gamma 4 0.153 # Barite solubility
@ -159,7 +159,7 @@ NO3- = NO3-
# AmmH+ = AmmH+
# -gamma 2.5 0
# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
# -viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
# -dw 1.98e-9 203 1.47 2.644 6.81e-2
H3BO3 = H3BO3
-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
@ -174,7 +174,7 @@ F- = F-
-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586
-dw 1.46e-9 -36 4.352
Br- = Br-
-gamma 3 0
-gamma 3 0.045
-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
-dw 2.09e-9 208 3.5 0 0.5737
@ -203,7 +203,7 @@ Mtg = Mtg # CH4
-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
-dw 1.85e-9
Ntg = Ntg # N2
-Vm 7 # Pray et al., 1952, IEC 44 1146
-Vm 7 # Pray et al., 1952, IEC 44, 1146
-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
H2Sg = H2Sg # H2S
-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
@ -308,7 +308,7 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
-delta_h -187.055 kcal
-gamma 2.5 0
-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
-viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
-dw 1.98e-9 203 1.47 2.644 6.81e-2
#AmmH+ = Amm + H+
NH4+ = NH3 + H+
@ -316,14 +316,14 @@ NH4+ = NH3 + H+
-delta_h 12.48 kcal
-analytic 0.6322 -0.001225 -2835.76
-Vm 6.69 2.8 3.58 -2.88 1.43
-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
-viscosity 0 -2.24e-2 0.101 8.66e-3 2.86e-2 -0.143 -0.769
-dw 2.28e-9
#AmmH+ + SO4-2 = AmmHSO4-
NH4+ + SO4-2 = NH4SO4-
-gamma 2.08 -0.0416
-log_k 1.211; -delta_h 8.56 kJ
-gamma 2.10 -0.0419
-log_k 1.212; -delta_h 8.61 kJ
-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
-viscosity 0 0.121 -8e-3 0.177 -8e-3 0.512 0.629
-dw 0.9e-9 100 2.1 2 0
H3BO3 = H2BO3- + H+
-log_k -9.24
@ -376,7 +376,7 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
-log_k 10.91; -delta_h 4.38 kcal
-analytic -6.009 3.377e-2 2044
-gamma 6 0
-Vm 30.19 .01 5.75 -2.78 .308 5.4
-Vm 3.19 .01 5.75 -2.78 .308 5.4
-dw 5.06e-10
Ca+2 + SO4-2 = CaSO4
-log_k 2.25
@ -1948,7 +1948,7 @@ END
# 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),
# a0 = -gamma x for cations, = 0 for anions.
# For details, consult ref. 1.
# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
# =============================================================================================
# The viscosity is calculated with a (modified) Jones-Dole equation:
# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
@ -1957,7 +1957,7 @@ END
# # b0 b1 b2 d1 d2 d3 tan
# z_i is absolute charge number, m_i is molality of i
# B_i = b0 + b1 exp(-b2 * tc)
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
# D_i = d1 * exp(-d2 tc)
# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 · m_i)^d3) / (2 + fI), fI is an ionic strength term.
# For details, consult ref. 4.

32
phreeqc_rates.dat
View File

@ -76,7 +76,7 @@ H+ = H+
# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
e- = e-
H2O = H2O
-dw 2.299e-9 -254
-dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740.
# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
Li+ = Li+
-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
@ -107,9 +107,9 @@ Ca+2 = Ca+2
-dw 0.792e-9 34 5.411 0 1.046
Sr+2 = Sr+2
-gamma 5.26 0.121
-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
-Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
-viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
-dw 0.794e-9 18 0.681 2.069 0.965 0.271
Ba+2 = Ba+2
-gamma 5 0
-gamma 4 0.153 # Barite solubility
@ -153,9 +153,9 @@ NO3- = NO3-
-viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381
-dw 1.9e-9 104 1.11
# AmmH+ = AmmH+
# -gamma 2.50
# -gamma 2.5 0
# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
# -viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
# -dw 1.98e-9 203 1.47 2.644 6.81e-2
H3BO3 = H3BO3
-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
@ -170,7 +170,7 @@ F- = F-
-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586
-dw 1.46e-9 -36 4.352
Br- = Br-
-gamma 3 0
-gamma 3 0.045
-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
-dw 2.09e-9 208 3.5 0 0.5737
@ -304,7 +304,7 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
-delta_h -187.055 kcal
-gamma 2.5 0
-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
-viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
-dw 1.98e-9 203 1.47 2.644 6.81e-2
#AmmH+ = Amm + H+
NH4+ = NH3 + H+
@ -312,14 +312,14 @@ NH4+ = NH3 + H+
-delta_h 12.48 kcal
-analytic 0.6322 -0.001225 -2835.76
-Vm 6.69 2.8 3.58 -2.88 1.43
-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
-viscosity 0 -2.24e-2 0.101 8.66e-3 2.86e-2 -0.143 -0.769
-dw 2.28e-9
#AmmH+ + SO4-2 = AmmHSO4-
NH4+ + SO4-2 = NH4SO4-
-gamma 2.08 -0.0416
-log_k 1.211; -delta_h 8.56 kJ
-gamma 2.10 -0.0419
-log_k 1.212; -delta_h 8.61 kJ
-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
-viscosity 0 0.121 -8e-3 0.177 -8e-3 0.512 0.629
-dw 0.9e-9 100 2.1 2 0
H3BO3 = H2BO3- + H+
-log_k -9.24
@ -372,7 +372,7 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
-log_k 10.91; -delta_h 4.38 kcal
-analytic -6.009 3.377e-2 2044
-gamma 6 0
-Vm 30.19 .01 5.75 -2.78 .308 5.4
-Vm 3.19 .01 5.75 -2.78 .308 5.4
-dw 5.06e-10
Ca+2 + SO4-2 = CaSO4
-log_k 2.25
@ -672,7 +672,7 @@ H4SiO4 = H3SiO4- + H+
-delta_h 6.12 kcal
-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
-gamma 4 0
-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt H2O in a1
-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1
H4SiO4 = H2SiO4-2 + 2 H+
-log_k -23
-delta_h 17.6 kcal
@ -3134,7 +3134,7 @@ Wollastonite -6.97 700 56 0.4 0 0
# 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),
# a0 = -gamma x for cations, = 0 for anions.
# For details, consult ref. 1.
# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
# =============================================================================================
# The viscosity is calculated with a (modified) Jones-Dole equation:
# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
@ -3143,7 +3143,7 @@ Wollastonite -6.97 700 56 0.4 0 0
# # b0 b1 b2 d1 d2 d3 tan
# z_i is absolute charge number, m_i is molality of i
# B_i = b0 + b1 exp(-b2 * tc)
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
# D_i = d1 * exp(-d2 tc)
# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 · m_i)^d3) / (2 + fI), fI is an ionic strength term.
# For details, consult ref. 4.

20
pitzer.dat
View File

@ -69,13 +69,13 @@ Mg+2 = Mg+2
-viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461
-dw 0.705e-9 -4 5.569 0 1.047
Ca+2 = Ca+2
-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
-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1
-viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M
-dw 0.792e-9 34 5.411 0 1.046
Sr+2 = Sr+2
-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
-Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
-viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
-dw 0.794e-9 18 0.681 2.069 0.965 0.271
Ba+2 = Ba+2
-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1
-viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768
@ -213,11 +213,11 @@ Anthophyllite
log_k 66.8
-delta_H -483 kJ/mol
Vm 269
Antigorite
Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat
log_k 477.19
-delta_H -3364 kJ/mol
Vm 1745
# Antigorite
# Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat
# log_k 477.19 # seawater is impossibly supersaturated
# -delta_H -3364 kJ/mol
# Vm 1745
Aragonite
CaCO3 = CO3-2 + Ca+2
log_k -8.336
@ -1026,7 +1026,7 @@ END
# # b0 b1 b2 d1 d2 d3 tan
# z_i is absolute charge number, m_i is molality of i
# B_i = b0 + b1 exp(-b2 * tc)
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
# D_i = d1 * exp(-d2 tc)
# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 · m_i)^d3) / (2 + fI), fI is an ionic strength term.
# For details, consult ref. 5.

1
sit.dat
View File

@ -14345,4 +14345,3 @@ SO2 = 2 H+ + SO3-2 - H2O
delta_h -48.42 #kJ/mol
# Enthalpy of formation: -296.810 kJ/mol 89COX/WAG
-analytic -17.42282E+0 00E+0 25.29153E+2 00E+0 00E+0

1
wateq4f.dat
View File

@ -4033,4 +4033,3 @@ Pyrolusite
200 SAVE moles * SOLN_VOL
-end
END