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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
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@ -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

78
iso.dat
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@ -3,38 +3,38 @@
# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "iso.dat"
SOLUTION_MASTER_SPECIES
E e- 1 0 0
H H3O+ -1 H 1.008
H(0) H2 0 H
H(1) H3O+ -1 H
O H2O 0 O 16
O(0) O2 0 O
O(-2) H2O 0 O
Ca Ca+2 0 Ca 40.08
Mg Mg+2 0 Mg 24.312
Na Na+ 0 Na 22.9898
K K+ 0 K 39.102
Fe Fe+2 0 Fe 55.847
Fe(+2) Fe+2 0 Fe
Fe(+3) Fe+3 -2 Fe
Al Al+3 0 Al 26.9815
Si H4SiO4 0 SiO2 28.0843
Cl Cl- 0 Cl 35.453
C CO2 0 HCO3 12.0111
C(4) CO2 0 HCO3
C(-4) CH4 0 CH4
S SO4-2 0 S 31.972
S(6) SO4-2 0 SO4
S(-2) HS- 1 S
N NO3- 0 N 14.0067
N(+5) NO3- 0 N
N(+3) NO2- 0 N
N(0) N2 0 N
N(-3) NH4+ 0 N
P PO4-3 2 P 30.9738
F F- 0 F 18.9984
Br Br- 0 Br 79.904
Alkalinity CO2 0 50.05 50.05
E e- 1 0 0
H H3O+ -1 H 1.008
H(0) H2 0 H
H(1) H3O+ -1 H
O H2O 0 O 16
O(0) O2 0 O
O(-2) H2O 0 O
Ca Ca+2 0 Ca 40.08
Mg Mg+2 0 Mg 24.312
Na Na+ 0 Na 22.9898
K K+ 0 K 39.102
Fe Fe+2 0 Fe 55.847
Fe(+2) Fe+2 0 Fe
Fe(+3) Fe+3 -2 Fe
Al Al+3 0 Al 26.9815
Si H4SiO4 0 SiO2 28.0843
Cl Cl- 0 Cl 35.453
C CO2 0 HCO3 12.0111
C(4) CO2 0 HCO3
C(-4) CH4 0 CH4
S SO4-2 0 S 31.972
S(6) SO4-2 0 SO4
S(-2) HS- 1 S
N NO3- 0 N 14.0067
N(+5) NO3- 0 N
N(+3) NO2- 0 N
N(0) N2 0 N
N(-3) NH4+ 0 N
P PO4-3 2 P 30.9738
F F- 0 F 18.9984
Br Br- 0 Br 79.904
Alkalinity CO2 0 50.05 50.05
SOLUTION_SPECIES
H3O+ = H3O+
@ -639,11 +639,11 @@ CO2(g)
O2(g)
O2 = O2
# log_k -2.960
# delta_h -1.844 kcal
# log K from llnl.dat Dec 8, 2010
log_k -2.8983
-analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5
# log_k -2.960
# delta_h -1.844 kcal
# log K from llnl.dat Dec 8, 2010
log_k -2.8983
-analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5
H2(g)
H2 = H2
@ -1122,8 +1122,8 @@ ISOTOPE_ALPHAS
# N2(aq)
Alpha_15N_N2(aq)/NO3- Log_alpha_15N_N2(aq)/NO3-
# NH3(aq)
Alpha_D_NH3(aq)/H2O(l) Log_alpha_D_NH3(aq)/H2O(l)
Alpha_T_NH3(aq)/H2O(l) Log_alpha_T_NH3(aq)/H2O(l)
Alpha_D_NH3(aq)/H2O(l) Log_alpha_D_NH3(aq)/H2O(l)
Alpha_T_NH3(aq)/H2O(l) Log_alpha_T_NH3(aq)/H2O(l)
Alpha_15N_NH3(aq)/NO3- Log_alpha_15N_NH3(aq)/NO3-
# NH4+
Alpha_D_NH4+/H2O(l) Log_alpha_D_NH4+/H2O(l)

11074
llnl.dat
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File diff suppressed because it is too large Load Diff

244
minteq.dat
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@ -7,125 +7,125 @@ SOLUTION_MASTER_SPECIES
#######################################################
# essential definitions
#######################################################
Alkalinity CO3-2 2 61.0173 61.0173
E e- 1 0 0
H H+ -1 1.008 1.008
H(0) H2 0 1.008
H(1) H+ -1 1.008
O H2O 0 16 16
O(-2) H2O 0 16 16
O(0) O2 0 16 16
Alkalinity CO3-2 2 61.0173 61.0173
E e- 1 0 0
H H+ -1 1.008 1.008
H(0) H2 0 1.008
H(1) H+ -1 1.008
O H2O 0 16 16
O(-2) H2O 0 16 16
O(0) O2 0 16 16
#######################################################
Ag Ag+ 0 107.868 107.868
Al Al+3 0 26.9815 26.9815
As H3AsO4 -1 74.9216 74.9216
As(+3) H3AsO3 0 74.9216
As(+5) H3AsO4 -1 74.9216
B H3BO3 0 10.81 10.81
Ba Ba+2 0 137.34 137.34
Be Be+2 0 9.0122 9.0122
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 0.0 16.042
Cyanide Cyanide- 0 26.018 26.018
Cyanate Cyanate- 0 42.017 42.017
#DOM DOM-2.8 0 0 0
#ClIG2 ClIG2 0 0 0
Ca Ca+2 0 40.08 40.08
Cd Cd+2 0 112.399 112.399
Cl Cl- 0 35.453 35.453
Cr CrO4-2 1 51.996 51.996
Cr(2) Cr+2 0 51.996
Cr(3) Cr(OH)2+ 1 51.996
Cr(6) CrO4-2 1 51.996
Cu Cu+2 0 63.546 63.546
Cu(1) Cu+ 0 63.546
Cu(2) Cu+2 0 63.546
F F- 0 18.9984 18.9984
Fe Fe+3 0 55.847 55.847
Fe(+2) Fe+2 0 55.847
Fe(+3) Fe+3 -2 55.847
Hg Hg(OH)2 0 200.59 200.59
Hg(2) Hg(OH)2 0 200.59
Hg(1) Hg2+2 0 200.59
Hg(0) Hg 0 200.59
I I- 0 126.904 126.904
K K+ 0 39.102 39.102
Li Li+ 0 6.939 6.939
Mg Mg+2 0 24.312 24.312
Mn Mn+3 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 0.0 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
P PO4-3 2 30.9738 30.9738
Pb Pb+2 0 207.19 207.19
Rb Rb+ 0 85.4699 85.4699
S SO4-2 0 96.0616 32.064
S(-2) HS- 1 32.064
S(6) SO4-2 0 96.0616
Sb Sb(OH)6- 0 Sb 121.75
Sb(3) Sb(OH)3 0 Sb
Sb(5) Sb(OH)6- 0 Sb
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 96.1155 28.0843
Sr Sr+2 0 87.62 87.62
Tl Tl(OH)3 0 204.37 204.37
Tl(1) Tl+ 0 204.37
Tl(3) Tl(OH)3 0 204.37
U UO2+2 0 238.029 238.029
U(3) U+3 0 238.029
U(4) U+4 0 238.029
U(5) UO2+ 0 238.029
U(6) UO2+2 0 238.029
V VO2+ -2 50.94 50.94
V(2) V+2 0 50.94
V(3) V+3 -3 50.94
V(4) VO+2 0 50.94
V(5) VO2+ -2 50.94
Zn Zn+2 0 65.37 65.37
Benzoate Benzoate- 0 121.12 121.12
Para_acetate Para_acetate- 1 134.14 134.14
Isophthalate Isophthalate-2 1 164.12 164.12
Diethylamine Diethylamine 0 73 73
Nbutylamine Nbutylamine 1 73 73
Methylamine Methylamine 1 31.018 31.018
Dimethylamine Dimethylamine 1 45.028 45.028
Tributylphosphate Tributylphosphate 0 265.97 265.97
Hexylamine Hexylamine 1 101 101
Ethylenediamine Ethylenediamine 2 60.12 60.12
Npropylamine Npropylamine 1 59.04 59.04
Isopropylamine Isopropylamine 1 59.04 59.04
Trimethylamine Trimethylamine 1 59.04 59.04
Citrate Citrate-3 2 189.06 189.06
Nta Nta-3 1 188.06 188.06
Edta Edta-4 2 276 276
Propanoate Propanoate- 1 73.032 73.032
Butanoate Butanoate- 0 87.043 87.043
Isobutyrate Isobutyrate- 1 87.043 87.043
Two_methylpyridine Two_methylpyridine 1 94 94
Three_methylpyridine Three_methylpyridine 1 94 94
Four_methylpyridine Four_methylpyridine 1 94 94
Formate Formate- 0 45.02 45.02
Isovalerate Isovalerate- 1 101.13 101.13
Valerate Valerate- 1 101.13 101.13
Acetate Acetate- 1 59.05 59.05
Tartrate Tartrate-2 0 148.09 148.09
Glycine Glycine- 1 74.07 74.07
Salicylate Salicylate-2 1 136.12 136.12
Glutamate Glutamate-2 1 145.13 145.13
Phthalate Phthalate-2 1 164.13 164.13
Ag Ag+ 0 107.868 107.868
Al Al+3 0 26.9815 26.9815
As H3AsO4 -1 74.9216 74.9216
As(+3) H3AsO3 0 74.9216
As(+5) H3AsO4 -1 74.9216
B H3BO3 0 10.81 10.81
Ba Ba+2 0 137.34 137.34
Be Be+2 0 9.0122 9.0122
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 0.0 16.042
Cyanide Cyanide- 0 26.018 26.018
Cyanate Cyanate- 0 42.017 42.017
#DOM DOM-2.8 0 0 0
#ClIG2 ClIG2 0 0 0
Ca Ca+2 0 40.08 40.08
Cd Cd+2 0 112.399 112.399
Cl Cl- 0 35.453 35.453
Cr CrO4-2 1 51.996 51.996
Cr(2) Cr+2 0 51.996
Cr(3) Cr(OH)2+ 1 51.996
Cr(6) CrO4-2 1 51.996
Cu Cu+2 0 63.546 63.546
Cu(1) Cu+ 0 63.546
Cu(2) Cu+2 0 63.546
F F- 0 18.9984 18.9984
Fe Fe+3 0 55.847 55.847
Fe(+2) Fe+2 0 55.847
Fe(+3) Fe+3 -2 55.847
Hg Hg(OH)2 0 200.59 200.59
Hg(2) Hg(OH)2 0 200.59
Hg(1) Hg2+2 0 200.59
Hg(0) Hg 0 200.59
I I- 0 126.904 126.904
K K+ 0 39.102 39.102
Li Li+ 0 6.939 6.939
Mg Mg+2 0 24.312 24.312
Mn Mn+3 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 0.0 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
P PO4-3 2 30.9738 30.9738
Pb Pb+2 0 207.19 207.19
Rb Rb+ 0 85.4699 85.4699
S SO4-2 0 96.0616 32.064
S(-2) HS- 1 32.064
S(6) SO4-2 0 96.0616
Sb Sb(OH)6- 0 Sb 121.75
Sb(3) Sb(OH)3 0 Sb
Sb(5) Sb(OH)6- 0 Sb
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 96.1155 28.0843
Sr Sr+2 0 87.62 87.62
Tl Tl(OH)3 0 204.37 204.37
Tl(1) Tl+ 0 204.37
Tl(3) Tl(OH)3 0 204.37
U UO2+2 0 238.029 238.029
U(3) U+3 0 238.029
U(4) U+4 0 238.029
U(5) UO2+ 0 238.029
U(6) UO2+2 0 238.029
V VO2+ -2 50.94 50.94
V(2) V+2 0 50.94
V(3) V+3 -3 50.94
V(4) VO+2 0 50.94
V(5) VO2+ -2 50.94
Zn Zn+2 0 65.37 65.37
Benzoate Benzoate- 0 121.12 121.12
Para_acetate Para_acetate- 1 134.14 134.14
Isophthalate Isophthalate-2 1 164.12 164.12
Diethylamine Diethylamine 0 73 73
Nbutylamine Nbutylamine 1 73 73
Methylamine Methylamine 1 31.018 31.018
Dimethylamine Dimethylamine 1 45.028 45.028
Tributylphosphate Tributylphosphate 0 265.97 265.97
Hexylamine Hexylamine 1 101 101
Ethylenediamine Ethylenediamine 2 60.12 60.12
Npropylamine Npropylamine 1 59.04 59.04
Isopropylamine Isopropylamine 1 59.04 59.04
Trimethylamine Trimethylamine 1 59.04 59.04
Citrate Citrate-3 2 189.06 189.06
Nta Nta-3 1 188.06 188.06
Edta Edta-4 2 276 276
Propanoate Propanoate- 1 73.032 73.032
Butanoate Butanoate- 0 87.043 87.043
Isobutyrate Isobutyrate- 1 87.043 87.043
Two_methylpyridine Two_methylpyridine 1 94 94
Three_methylpyridine Three_methylpyridine 1 94 94
Four_methylpyridine Four_methylpyridine 1 94 94
Formate Formate- 0 45.02 45.02
Isovalerate Isovalerate- 1 101.13 101.13
Valerate Valerate- 1 101.13 101.13
Acetate Acetate- 1 59.05 59.05
Tartrate Tartrate-2 0 148.09 148.09
Glycine Glycine- 1 74.07 74.07
Salicylate Salicylate-2 1 136.12 136.12
Glutamate Glutamate-2 1 145.13 145.13
Phthalate Phthalate-2 1 164.13 164.13
SOLUTION_SPECIES
#######################################################
# essential definitions
@ -3691,12 +3691,12 @@ Greigite
delta_h -0 kcal
Gypsum
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
# # Log K gives too small a solubility < 10 mmol/L
# # D. Parkhurst 7/13/09, Replacing log K with minteq version 4 log K
# # Log K gives too small a solubility < 10 mmol/L
# # D. Parkhurst 7/13/09, Replacing log K with minteq version 4 log K
# log_k -4.848
# delta_h 0.261 kcal
log_k -4.61
delta_h 1 kJ
log_k -4.61
delta_h 1 kJ
Halite
NaCl = Na+ + Cl-

22380
minteq.v4.dat
View File

File diff suppressed because it is too large Load Diff

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.

269
sit.dat
View File

@ -6,153 +6,153 @@ SOLUTION_SPECIES
# Name : ThermoChimie project
# Database date: 22/08/2023 0:00:00
# Generated by XCheck Tool v5.2.0
# Comment: tidied with lsp.exe from https://phreeplot.org/lsp/lsp.html
# Comment: tidied with lsp.exe from https://phreeplot.org/lsp/lsp.html
# Redox states modified by David Parkhurst May 18, 2024
# GFW of S(6) and Si modified by David Parkhurst May 18, 2024
SOLUTION_MASTER_SPECIES
#element species alk gfw_formula element_gfw
E e- 1 0 0
# DLP: Set Alkalinity to 1 to account for non-master species with e- in equations
Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.0436
Adipate Adipate-2 1 Adipate 144.0700
Acetate Acetate- 1 Acetate 59.0100
Ag Ag+ -2 Ag 107.8682
Al Al+3 0 Al 26.9815
Am Am+3 0 Am 243.0000
Am(+3) Am+3 0 Am 243.0000
Am(+2) Am+2 0 Am 243.0000
Am(+4) Am+4 0 Am 243.0000
Am(+5) AmO2+ 0 Am 243.0000
Am(+6) AmO2+2 0 Am 243.0000
As AsO4-3 2 As 74.9216
As(+5) AsO4-3 2 As 74.9216
As(+3) H3(AsO3) 0 As 74.9216
B B(OH)4- 1 B 10.8110
Ba Ba+2 0 Ba 137.3270
Be Be+2 0 Be 9.0122
Br Br- 0 Br 79.9040
C CO3-2 2 C 12.0110
#element species alk gfw_formula element_gfw
E e- 1 0 0
# DLP: Set Alkalinity to 1 to account for non-master species with e- in equations
Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.0436
Adipate Adipate-2 1 Adipate 144.0700
Acetate Acetate- 1 Acetate 59.0100
Ag Ag+ -2 Ag 107.8682
Al Al+3 0 Al 26.9815
Am Am+3 0 Am 243.0000
Am(+3) Am+3 0 Am 243.0000
Am(+2) Am+2 0 Am 243.0000
Am(+4) Am+4 0 Am 243.0000
Am(+5) AmO2+ 0 Am 243.0000
Am(+6) AmO2+2 0 Am 243.0000
As AsO4-3 2 As 74.9216
As(+5) AsO4-3 2 As 74.9216
As(+3) H3(AsO3) 0 As 74.9216
B B(OH)4- 1 B 10.8110
Ba Ba+2 0 Ba 137.3270
Be Be+2 0 Be 9.0122
Br Br- 0 Br 79.9040
C CO3-2 2 C 12.0110
C(2) CO 0 C # DLP
C(+4) CO3-2 2 C 12.0110
C(-4) CH4 0 C 12.0110
Ca Ca+2 0 Ca 40.0780
Cd Cd+2 -1 Cd 112.4110
Cit Cit-3 1 Cit 189.1013
Cl Cl- 0 Cl 35.4527
C(+4) CO3-2 2 C 12.0110
C(-4) CH4 0 C 12.0110
Ca Ca+2 0 Ca 40.0780
Cd Cd+2 -1 Cd 112.4110
Cit Cit-3 1 Cit 189.1013
Cl Cl- 0 Cl 35.4527
Cl(-1) Cl- 0 Cl # DLP
Cl(0) Cl2 0 Cl # DLP
Cl(7) ClO4- 0 Cl # DLP
Cm Cm+3 0 Cm 247.0000
Co Co+2 0 Co 58.9332
Cr CrO4-2 1 Cr 51.9961
Cr(+6) CrO4-2 1 Cr 51.9961
Cr(+2) Cr+2 -1 Cr 51.9961
Cr(+3) Cr+3 2 Cr 51.9961
Cs Cs+ 0 Cs 132.9054
Cu Cu+2 0 Cu 63.5460
Cu(+2) Cu+2 0 Cu 63.5460
Cu(+1) Cu+ -2 Cu 63.5460
Edta Edta-4 2 Edta 288.2134
Eu Eu+3 0 Eu 151.9650
Eu(+3) Eu+3 0 Eu 151.9650
Eu(+2) Eu+2 0 Eu 151.9650
F F- 0 F 18.9984
Fe Fe+2 0 Fe 55.8470
Fe(+2) Fe+2 0 Fe 55.8470
Fe(+3) Fe+3 -2 Fe 55.8470
Glu HGlu- 0 Glu 194.1380
H H+ -1 H 1.0079
H(+1) H+ -1 H 1.0079
H(0) H2 0 H 1.0079
Hf Hf+4 -4 Hf 178.4900
Hg Hg+2 -2 Hg 200.5900
Hg(+2) Hg+2 -2 Hg 200.5900
Hg(+1) Hg2+2 0 Hg 200.5900
Ho Ho+3 0 Ho 164.9303
I I- 0 I 126.9045
I(-1) I- 0 I 126.9045
I(1) IO- 0 I # DLP
I(+5) IO3- 0 I 126.9045
Cm Cm+3 0 Cm 247.0000
Co Co+2 0 Co 58.9332
Cr CrO4-2 1 Cr 51.9961
Cr(+6) CrO4-2 1 Cr 51.9961
Cr(+2) Cr+2 -1 Cr 51.9961
Cr(+3) Cr+3 2 Cr 51.9961
Cs Cs+ 0 Cs 132.9054
Cu Cu+2 0 Cu 63.5460
Cu(+2) Cu+2 0 Cu 63.5460
Cu(+1) Cu+ -2 Cu 63.5460
Edta Edta-4 2 Edta 288.2134
Eu Eu+3 0 Eu 151.9650
Eu(+3) Eu+3 0 Eu 151.9650
Eu(+2) Eu+2 0 Eu 151.9650
F F- 0 F 18.9984
Fe Fe+2 0 Fe 55.8470
Fe(+2) Fe+2 0 Fe 55.8470
Fe(+3) Fe+3 -2 Fe 55.8470
Glu HGlu- 0 Glu 194.1380
H H+ -1 H 1.0079
H(+1) H+ -1 H 1.0079
H(0) H2 0 H 1.0079
Hf Hf+4 -4 Hf 178.4900
Hg Hg+2 -2 Hg 200.5900
Hg(+2) Hg+2 -2 Hg 200.5900
Hg(+1) Hg2+2 0 Hg 200.5900
Ho Ho+3 0 Ho 164.9303
I I- 0 I 126.9045
I(-1) I- 0 I 126.9045
I(1) IO- 0 I # DLP
I(+5) IO3- 0 I 126.9045
I(7) IO4- 0 I # DLP
Isa HIsa- 0 Isa 178.1421
K K+ 0 K 39.0983
Li Li+ 0 Li 6.9410
Malonate Malonate-2 1 Malonate 102.0464
Mg Mg+2 0 Mg 24.3050
Mn Mn+2 0 Mn 54.9380
Isa HIsa- 0 Isa 178.1421
K K+ 0 K 39.0983
Li Li+ 0 Li 6.9410
Malonate Malonate-2 1 Malonate 102.0464
Mg Mg+2 0 Mg 24.3050
Mn Mn+2 0 Mn 54.9380
Mn(+2) Mn+2 0 Mn # DLP
Mn(+3) Mn+3 0 Mn # DLP
Mn(+5) MnO4-3 0 Mn # DLP
Mn(+6) MnO4-2 0 Mn # DLP
Mn(+7) MnO4- 0 Mn # DLP
Mo MoO4-2 0 Mo 95.9400
Mn(+7) MnO4- 0 Mn # DLP
Mo MoO4-2 0 Mo 95.9400
Mo(6) MoO4-2 0 Mo # DLP
Mo(3) Mo+3 0 Mo # DLP
N NO3- 0 N 14.0067
N(+5) NO3- 0 N 14.0067
N(-3) NH3 1 N 14.0067
Na Na+ 0 Na 22.9898
Nb Nb(OH)6- 1 Nb 92.9064
Ni Ni+2 0 Ni 58.6900
Np NpO2+2 0 Np 237.0480
Np(+6) NpO2+2 0 Np 237.0480
Np(+3) Np+3 0 Np 237.0480
Np(+4) Np+4 -3 Np 237.0480
Np(+5) NpO2+ 0 Np 237.0480
Nta Nta-3 1 Nta 188.1165
O H2O 0 O 15.9994
O(-2) H2O 0 O 15.9994
O(0) O2 0 O 15.9994
Ox Ox-2 0 Ox 88.0196
P H2(PO4)- 0 P 30.9738
Pa Pa+4 -3 Pa 231.0359
Pa(+4) Pa+4 -3 Pa 231.0359
Pa(+5) PaO2+ 0 Pa 231.0359
Pb Pb+2 -1 Pb 207.2000
Pd Pd+2 -4 Pd 106.4200
Phthalat Phthalat-2 2 Phthalat 164.0840
Pu PuO2+2 0 Pu 244.0000
Pu(+6) PuO2+2 0 Pu 244.0000
Pu(+3) Pu+3 0 Pu 244.0000
Pu(+4) Pu+4 -3 Pu 244.0000
Pu(+5) PuO2+ -1 Pu 244.0000
Pyrophos Pyrophos-4 2 Pyrophos 173.9500
Ra Ra+2 0 Ra 226.0250
Rb Rb+ 0 Rb 85.4678
S SO4-2 0 S 32.0660
S(+6) SO4-2 0 SO4 32.0660 # DLP
S(-2) HS- 1 S 32.0660
S(+2) S2O3-2 0 S 32.0660
S(+3) S2O4-2 0 S 32.0660
S(+4) SO3-2 1 S 32.0660
Mo(3) Mo+3 0 Mo # DLP
N NO3- 0 N 14.0067
N(+5) NO3- 0 N 14.0067
N(-3) NH3 1 N 14.0067
Na Na+ 0 Na 22.9898
Nb Nb(OH)6- 1 Nb 92.9064
Ni Ni+2 0 Ni 58.6900
Np NpO2+2 0 Np 237.0480
Np(+6) NpO2+2 0 Np 237.0480
Np(+3) Np+3 0 Np 237.0480
Np(+4) Np+4 -3 Np 237.0480
Np(+5) NpO2+ 0 Np 237.0480
Nta Nta-3 1 Nta 188.1165
O H2O 0 O 15.9994
O(-2) H2O 0 O 15.9994
O(0) O2 0 O 15.9994
Ox Ox-2 0 Ox 88.0196
P H2(PO4)- 0 P 30.9738
Pa Pa+4 -3 Pa 231.0359
Pa(+4) Pa+4 -3 Pa 231.0359
Pa(+5) PaO2+ 0 Pa 231.0359
Pb Pb+2 -1 Pb 207.2000
Pd Pd+2 -4 Pd 106.4200
Phthalat Phthalat-2 2 Phthalat 164.0840
Pu PuO2+2 0 Pu 244.0000
Pu(+6) PuO2+2 0 Pu 244.0000
Pu(+3) Pu+3 0 Pu 244.0000
Pu(+4) Pu+4 -3 Pu 244.0000
Pu(+5) PuO2+ -1 Pu 244.0000
Pyrophos Pyrophos-4 2 Pyrophos 173.9500
Ra Ra+2 0 Ra 226.0250
Rb Rb+ 0 Rb 85.4678
S SO4-2 0 S 32.0660
S(+6) SO4-2 0 SO4 32.0660 # DLP
S(-2) HS- 1 S 32.0660
S(+2) S2O3-2 0 S 32.0660
S(+3) S2O4-2 0 S 32.0660
S(+4) SO3-2 1 S 32.0660
S(8) HSO5- 0 S # DLP
Sb Sb(OH)3 0 Sb 121.7600
Sb(+3) Sb(OH)3 0 Sb 121.7600
Sb(+5) Sb(OH)5 -6 Sb 121.7600
Se SeO4-2 0 Se 78.9600
Se(+6) SeO4-2 0 Se 78.9600
Se(-2) HSe- -1 Se 78.9600
Se(+4) SeO3-2 1 Se 78.9600
Sb Sb(OH)3 0 Sb 121.7600
Sb(+3) Sb(OH)3 0 Sb 121.7600
Sb(+5) Sb(OH)5 -6 Sb 121.7600
Se SeO4-2 0 Se 78.9600
Se(+6) SeO4-2 0 Se 78.9600
Se(-2) HSe- -1 Se 78.9600
Se(+4) SeO3-2 1 Se 78.9600
Si H4(SiO4) 0 SiO2 28.0855 # DLP
Sm Sm+3 0 Sm 150.3600
Sn Sn+2 -2 Sn 118.7100
Sn(+2) Sn+2 -2 Sn 118.7100
Sn(+4) Sn+4 -4 Sn 118.7100
Sr Sr+2 0 Sr 87.6200
Succinat Succinat-2 1 Succinat 116.0700
Suberate Suberate-2 1 Suberate 172.1804
Tc TcO(OH)2 0 Tc 98.0000
Tc(+4) TcO(OH)2 0 Tc 98.0000
Tc(+7) TcO4- 0 Tc 98.0000
Tc(+6) TcO4-2 0 Tc 98.0000
Th Th+4 0 Th 232.0381
U UO2+2 0 U 238.0289
U(+6) UO2+2 0 U 238.0289
U(+3) U+3 0 U 238.0289
U(+4) U+4 -3 U 238.0289
U(+5) UO2+ 0 U 238.0289
Zn Zn+2 0 Zn 65.3900
Zr Zr+4 -4 Zr 91.2200
Sm Sm+3 0 Sm 150.3600
Sn Sn+2 -2 Sn 118.7100
Sn(+2) Sn+2 -2 Sn 118.7100
Sn(+4) Sn+4 -4 Sn 118.7100
Sr Sr+2 0 Sr 87.6200
Succinat Succinat-2 1 Succinat 116.0700
Suberate Suberate-2 1 Suberate 172.1804
Tc TcO(OH)2 0 Tc 98.0000
Tc(+4) TcO(OH)2 0 Tc 98.0000
Tc(+7) TcO4- 0 Tc 98.0000
Tc(+6) TcO4-2 0 Tc 98.0000
Th Th+4 0 Th 232.0381
U UO2+2 0 U 238.0289
U(+6) UO2+2 0 U 238.0289
U(+3) U+3 0 U 238.0289
U(+4) U+4 -3 U 238.0289
U(+5) UO2+ 0 U 238.0289
Zn Zn+2 0 Zn 65.3900
Zr Zr+4 -4 Zr 91.2200
SIT
-epsilon
@ -4547,12 +4547,12 @@ H+ + S2O4-2 = HS2O4-
delta_h 118.877 #kJ/mol
# Enthalpy of formation: -51.463 kJ/mol 92JOH/OEL
-analytic 26.56356E-1 00E+0 -62.09378E+2 00E+0 00E+0
- 2 e- + 2 Cl- + I- = ICl2-
# DLP: This species will be in the I(-1) and Cl(-1) mole balances
log_k -26.8 #96FAL/REA
-analytic -26.8E+0 00E+0 00E+0 00E+0 00E+0
- 2 H+ - 2 e- + I- + H2O = IO-
log_k -44 #96FAL/REA
-analytic -44E+0 00E+0 00E+0 00E+0 00E+0
@ -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

249
wateq4f.dat
View File

@ -7,72 +7,72 @@
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+ 0 107.868 107.868
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
SOLUTION_SPECIES
@ -1345,53 +1345,53 @@ SOLUTION_SPECIES
Fe+2 + 3 HS- = Fe(HS)3-
log_k 10.987
#H2AsO3- 478
H3AsO3 = H2AsO3- + H+
log_k -9.15
delta_h 27.54 kJ
#H2AsO3- 478
H3AsO3 = H2AsO3- + H+
log_k -9.15
delta_h 27.54 kJ
#HAsO3-2 479
H3AsO3 = HAsO3-2 + 2 H+
log_k -23.85
delta_h 59.41 kJ
#HAsO3-2 479
H3AsO3 = HAsO3-2 + 2 H+
log_k -23.85
delta_h 59.41 kJ
#AsO3-3 480
H3AsO3 = AsO3-3 + 3 H+
log_k -39.55
delta_h 84.73 kJ
#AsO3-3 480
H3AsO3 = AsO3-3 + 3 H+
log_k -39.55
delta_h 84.73 kJ
#H4AsO3+ 481
H3AsO3 + H+ = H4AsO3+
log_k -0.305
#H2AsO4- 482
H3AsO4 = H2AsO4- + H+
log_k -2.3
delta_h -7.066 kJ
#H2AsO4- 482
H3AsO4 = H2AsO4- + H+
log_k -2.3
delta_h -7.066 kJ
#HAsO4-2 483
H3AsO4 = HAsO4-2 + 2 H+
log_k -9.46
delta_h -3.846 kJ
#HAsO4-2 483
H3AsO4 = HAsO4-2 + 2 H+
log_k -9.46
delta_h -3.846 kJ
#AsO43- 484
H3AsO4 = AsO4-3 + 3 H+
log_k -21.11
delta_h 14.354 kJ
#AsO43- 484
H3AsO4 = AsO4-3 + 3 H+
log_k -21.11
delta_h 14.354 kJ
#As3 secondary master species 487
H3AsO4 + H2 = H3AsO3 + H2O
log_k 22.5
delta_h -117.480344 kJ
H3AsO4 + H2 = H3AsO3 + H2O
log_k 22.5
delta_h -117.480344 kJ
#As3S4(HS)-2 631
3 H3AsO3 + 6 HS- + 5 H+ = As3S4(HS)2- + 9 H2O
log_k 72.314
#As3S4(HS)-2 631
3 H3AsO3 + 6 HS- + 5 H+ = As3S4(HS)2- + 9 H2O
log_k 72.314
-gamma 5 0
#AsS(OH)(HS)- 637
H3AsO3 + 2 HS- + H+ = AsS(OH)(HS)- + 2 H2O
log_k 18.038
#AsS(OH)(HS)- 637
H3AsO3 + 2 HS- + H+ = AsS(OH)(HS)- + 2 H2O
log_k 18.038
-gamma 5 0
#
@ -3136,8 +3136,8 @@ Basaluminite 472
As_native 557
As + 3 H2O = H3AsO3 + 3 H+ + 3 e-
log_k -12.532
delta_h 115.131 kJ
log_k -12.532
delta_h 115.131 kJ
As2O5(cr) 488
As2O5 + 3 H2O = 2 H3AsO4
@ -3180,17 +3180,17 @@ Arsenolite 497
# As4O6 + 6H2O = 4H3AsO3
# log_k -2.801
# delta_h 14.330 kcal
As2O3 + 3 H2O = 2 H3AsO3
log_k -1.38
delta_h 30.041 kJ
As2O3 + 3 H2O = 2 H3AsO3
log_k -1.38
delta_h 30.041 kJ
Claudetite 498
# As4O6 + 6H2O = 4H3AsO3
# log_k -3.065
# delta_h 13.290 kcal
As2O3 + 3 H2O = 2 H3AsO3
log_k -1.34
delta_h 28.443 kJ
As2O3 + 3 H2O = 2 H3AsO3
log_k -1.34
delta_h 28.443 kJ
AsI3 499
AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+
@ -3201,20 +3201,20 @@ Orpiment 500
As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+
# log_k -60.971
# delta_h 82.890 kcal
log_k -46.3
delta_h 263.1 kJ
log_k -46.3
delta_h 263.1 kJ
As2S3(am) 132
As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+
log_k -44.9
delta_h 244.2 kJ
log_k -44.9
delta_h 244.2 kJ
Realgar 501
AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e-
# log_k -19.747
# delta_h 30.545 kcal
log_k -19.944
delta_h 129.2625 kJ
log_k -19.944
delta_h 129.2625 kJ
BlaubleiI 533
Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS-
@ -3432,7 +3432,7 @@ O2(g)
O2 = O2
# log_k -2.960
# delta_h -1.844 kcal
# log K from llnl.dat Aug 23, 2005
# log K from llnl.dat Aug 23, 2005
log_k -2.8983
-analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5
@ -3727,9 +3727,9 @@ SURFACE_SPECIES
#
# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research, 33, 3413-3422.
#
Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O; log_K 4.28
Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22
Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69
Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O; log_K 4.28
Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22
Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69
RATES
###########
@ -3738,12 +3738,12 @@ RATES
#
#######
# Example of quartz kinetic rates block:
# KINETICS
# Quartz
# -m0 158.8 # 90 % Qu
# -parms 0.146 1.5
# -step 3.1536e8 in 10
# -tol 1e-12
# KINETICS
# Quartz
# -m0 158.8 # 90 % Qu
# -parms 0.146 1.5
# -step 3.1536e8 in 10
# -tol 1e-12
Quartz
-start
@ -3756,7 +3756,7 @@ Quartz
10 dif_temp = 1/TK - 1/298
20 pk_w = 13.7 + 4700.4 * dif_temp
40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz"))
# Integrate...
# Integrate...
50 SAVE moles * TIME
-end
@ -4033,4 +4033,3 @@ Pyrolusite
200 SAVE moles * SOLN_VOL
-end
END