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iphreeqc/database/Kinec.v2.dat
Max Lübke 7cc00e335a Bump Phreecq to version 3.8.2
2024-10-23 13:43:30 +02:00

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# KINEC.v2.dat - last edited April 18, 2024 by MA and EHO.
#
# This database contains the parameters for calculating mineral dissolution rates for primary and secondary silicate minerals using the equations and parameters reported by Hermanska et al. (2022, 2023),
# and dissolution rates for other non)-silicate mineral systems using the equations and parameters reported by Oelkers and Addassi (2024, in preparation).
#
# This database contains thermodynamic properties from the Carbfix.dat (Voigt et al., 2018) and the llnl.dat database.
# The thermodynamic data for Gaspite, Variscite were taken from https://thermoddem.brgm.fr/ and Monazite-Ce was extracte from (A.P. Gysi et al. / Geochimica et Cosmochimica Acta 242 (2018))
#
# Several solid solutions have been added to the kinetics database to allow calculation of the release of metals from solid solutions. The solubilities of these solid solutions are based on the ideal mechanical mixing of the endmembers. These solid solutions are indicated in the kinetic part of the database by the suffix: _ss
#
#-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
# README for the RATES blocks in the Kinec.v2.dat file
# Reference literature for derived kinetic fits can be found in Hermanska et al. (2022, 2003) and Oelkers and Addassi (2024, in preparation), along with pH and temperature conditions. Note the rated of minerals glauconite and struvite were not added to the current database due to lack of thermodynamic data.
# The uncertainties associated with the dissolution rates generated using this database have been described in original manuscripts, and caution should be taken when using rates extrapolated well beyond the limits of the available experimental data.
# Below is a minimal example for such a KINETICS block, explaining the different parameters specific to KINEC.v2.dat. Other parameters can be specified as explained in the PHREEQC documentation.
#------------------------------------------------
##Example data block for mineral end-members:
#KINETICS
#Albite # Name of the mineral
# -m0 1e-3 # Initial moles of mineral
# -parms 0 100 0 0 # Four parameters as explained below
##Example data block for selected mineral solid solutions (the identntity of the solid solutions are listed in Appendix in Hermanska et al. (2022)):
#KINETICS
#Augite_ss # Name of the mineral
# -formula Mg0.45Fe0.275Ca0.275SiO3 1 # Mineral formula ! must be added to run solid solutions.
# -m0 100 # Initial moles of mineral
# -parms 0 0.0088183 0 2 # Four parameters as explained below
#------------------------------------------------
#Parameters:
#Four parameters are necessary when using rates from Kenec.dat:
# - The first parameter specifies if the specific surface area is entered as m2 per g of rock (0) or m2 per kg of water (1)
# - The second parameter specifies the specific surface area of the mineral (in m2/g or m2/kgw depending on the choice of the first parameter)
# - The third parameters define how the surface area changes during dissolution and has three possible values. This option is only available when the first parameter is 0. If the first parameter is 1, the surface area is always constant.
# 0: The surface area changes linearly with the moles of the mineral present
# 1: The surface area changes according to the geometry of dissolving cubes or spheres
#- The fourth parameter specifies the dissolution and precipitation option
# 0: allow dissolution and precipitation
# 1: allow precipitation only
# 2: allow dissolution only
#-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
#
# References for KINEC.v2.dat database description:
#Hermanska M., Voigt M. J., Marieni C., Declercq J., and Oelkers E. H. (2022) A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology. 597, 120807. https://doi.org/10.1016/j.chemgeo.2022.120807
#
#Hermanska M., Voigt M. J., Marieni C., Declercq J., and Oelkers E. H. (2023) A comprehensive and internally consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology. 636, 121632 https://doi.org/10.1016/j.chemgeo.2023.121632
#
# and
#
# Oelkers, E.H., Addassi, M. 2024. A comprehensive and internally consistent mineral dissolution rate database: Part III: Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals. (in preparation)
# ***the thermodynamic database is described below *******************
#
LLNL_AQUEOUS_MODEL_PARAMETERS
-temperatures
0.01 25 60 100
150 200 250 300
#debye huckel a (adh)
-dh_a
0.4939 0.5114 0.5465 0.5995
0.6855 0.7994 0.9593 1.2180
#debye huckel b (bdh)
-dh_b
0.3253 0.3288 0.3346 0.3421
0.3525 0.3639 0.3766 0.3925
-bdot
0.0374 0.0410 0.0438 0.0460
0.0470 0.0470 0.0340 0
#cco2 (coefficients for the Drummond (1981) polynomial)
-co2_coefs
-1.0312 0.0012806
255.9 0.4445
-0.001606
SOLUTION_MASTER_SPECIES
#element species alk gfw_formula element_gfw
Al Al+3 0 Al 26.9815
Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05
B B(OH)3 0 B 10.811
B(3) B(OH)3 0 B -36.44179
Ba Ba+2 0 Ba 137.3270
C(-4) CH4 0 CH4 -33.31051
C(-3) C2H6 0 C2H6 -30.54674
C(-2) C2H4 0 C2H4 -28.08539
C HCO3- 1 HCO3 12.011
C(+2) CO 0 C -23.87691
C(+4) HCO3- 1 HCO3 -22.05727
Ca Ca+2 0 Ca 40.078
Ce Ce+3 0 Ce 140.115
Ce(+2) Ce+2 0 Ce
Ce(+3) Ce+3 0 Ce
Ce(+4) Ce+4 0 Ce
Cl Cl- 0 Cl 35.4527
Cl(-1) Cl- 0 Cl -17.43358
Cl(1) ClO- 0 Cl -16.11094
Cl(3) ClO2- 0 Cl -14.87484
Cl(5) ClO3- 0 Cl -13.71476
Cl(7) ClO4- 0 Cl
Co Co+2 0 Co 58.9332
Co(+2) Co+2 0 Co
Co(+3) Co+3 0 Co
Cr CrO4-2 0 CrO4-2 51.9961
Cr(+2) Cr+2 0 Cr
Cr(+3) Cr+3 0 Cr
Cr(+6) CrO4-2 0 Cr
Cd Cd+2 0 Cd 112.411
Cu Cu+2 0 Cu 63.546
Cu(+1) Cu+1 0 Cu
Cu(+2) Cu+2 0 Cu
E e- 0 0 0
Eu Eu+3 0 Eu 151.965
Eu(+2) Eu+2 0 Eu
Eu(+3) Eu+3 0 Eu
F F- 0 F 18.9984
Fe Fe+2 0 Fe 55.847
Fe(+2) Fe+2 0 Fe
Fe(+3) Fe+3 -2 Fe
Gd Gd+3 0 Gd 157.25
Gd(+3) Gd+3 0 Gd
H H+ -1 H 1.0079
H(0) H2 0 H
H(+1) H+ -1 0
K K+ 0 K 39.0983
Li Li+ 0 Li 6.941
Mg Mg+2 0 Mg 24.305
Mn Mn+2 0 Mn 54.938
Mn(+2) Mn+2 0 Mn
Mn(+3) Mn+3 0 Mn
Mn(+6) MnO4-2 0 Mn
Mn(+7) MnO4- 0 Mn
Mo MoO4-2 0 Mo 95.94
N NH3 1 N 14.0067
N(-3) NH3 1 N
N(0) N2 0 N
N(+3) NO2- 0 N
N(+5) NO3- 0 N
Na Na+ 0 Na 22.9898
Ni Ni+2 0 Ni 58.69
O H2O 0 O 15.994
O(-2) H2O 0 0
O(0) O2 0 O
P HPO4-2 2 P 30.9738
P(5) HPO4-2 2 P
Pb Pb+2 0 Pb 207.20
Pb(+2) Pb+2 0 Pb
Pb(+4) Pb+4 0 Pb
S SO4-2 0 SO4 32.066
S(-2) HS- 1 S
S(+2) S2O3-2 0 S
S(+3) S2O4-2 0 S
S(+4) SO3-2 0 S
S(+5) S2O5-2 0 S
S(+6) SO4-2 0 SO4
S(+7) S2O8-2 0 S
S(+8) HSO5- 0 S
Sc Sc+3 0 Sc 44.9559
Si SiO2 0 SiO2 28.0855
Sm Sm+3 0 Sm 150.36
Sm(+2) Sm+2 0 Sm
Sm(+3) Sm+3 0 Sm
Sr Sr+2 0.0 Sr 87.62
Th Th+4 0 Th 232.0381
Ti Ti(OH)4 0 Ti 47.88
U UO2+2 0 U 238.0289
U(+3) U+3 0 U
U(+4) U+4 0 U
U(+5) UO2+ 0 U
U(+6) UO2+2 0 U
Zn Zn+2 0 Zn 65.39
SOLUTION_SPECIES
#------------------
# 31 basis species
#------------------
Al+3 = Al+3
-llnl_gamma 9
log_k 0
-delta_H 0 kJ/mol
# deltafH -128.681 kcal/mol
-Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # APP14, BH86
B(OH)3 = B(OH)3
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol
# deltafH -256.82 kcal/mol
-Vm 7.0643 8.847 3.5844 -3.1451 -0.2 0 0 0 0 0 # SHS89
Ca+2 = Ca+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol
# deltafH -129.8 kcal/mol
-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # APP14
Cd+2 = Cd+2
-llnl_gamma 5.0000
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Cd+2
# Enthalpy of formation: -18.14 kcal/mol
Cl- = Cl-
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol
# deltafH -39.933 kcal/mol
-Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # APP14
Co+2 = Co+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol
# deltafH -13.9 kcal/mol
-Vm -1.2252 -8.9356 5.3191 -2.4095 1.47690 0 0 0 0 0 # SSW+97
CrO4-2 = CrO4-2
-llnl_gamma 4
log_k 0
-delta_H 0 kJ/mol
# deltafH -210.6 kcal/mol
-Vm 5.4891 5.6223 3.5382 -3.0113 3.00240 0 0 0 0 0 # SSW+97
Cu+2 = Cu+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol
# deltafH 15.7 kcal/mol
-Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 # APP14
e- = e-
Eu+3 = Eu+3
-llnl_gamma 5
log_k 0
-delta_H 0 kJ/mol
# deltafH -144.7 kcal/mol
-Vm -3.1037 -15.3599 11.7871 -2.144 2.3161 0 0 0 0 0 # SH88
F- = F-
-llnl_gamma 3.5000
log_k 0
-delta_H 0 kJ/mol
# deltafH -80.15 kcal/mol
-Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 # APP14
Fe+2 = Fe+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol
# deltafH -22.05 kcal/mol
-Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # APP14
Gd+3 = Gd+3
-llnl_gamma 5
log_k 0
-delta_H 0 kJ/mol
# deltafH -164.2 kcal/mol
-Vm -2.9771 -15.0506 11.6656 -2.1568 2.3265 0 0 0 0 0 # SH88
H+ = H+
-llnl_gamma 9
log_k 0
-delta_H 0 kJ/mol
# deltafH -0 kJ/mol
HCO3- = HCO3-
-llnl_gamma 4
log_k 0
-delta_H 0 kJ/mol
# deltafH -164.898 kcal/mol
-Vm 7.5621 1.1505 1.2346 -2.8266 1.27330 0 0 0 0 0 # SH88
HPO4-2 = HPO4-2
-llnl_gamma 4
log_k 0
-delta_H 0 kJ/mol
# deltafH -308.815 kcal/mol
-Vm 3.6315 1.0857 5.3233 -2.8239 3.33630 0 0 0 0 0 # SH88
K+ = K+
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol
# deltafH -60.27 kcal/mol
-Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # APP14
Li+ = Li+
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol
# deltafH -66.552 kcal/mol
-Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # APP14, E68
Mg+2 = Mg+2
-llnl_gamma 8
log_k 0
-delta_H 0 kJ/mol
# deltafH -111.367 kcal/mol
-Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # APP14
Mn+2 = Mn+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol
# deltafH -52.724 kcal/mol
-Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # APP14
MoO4-2 = MoO4-2
-llnl_gamma 4.5
log_k 0
-delta_H 0 kJ/mol
# deltafH -238.5 kcal/mol
-Vm 6.9651 2.7095 18.6617 -2.8909 3.07770 0 0 0 0 0 # SSW+97
NH3 = NH3
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol
# deltafH -19.44 kcal/mol
-Vm 5.0911 2.797 8.6248 -2.8946 -7.690e-2 0 0 0 0 0 # SHS89
Na+ = Na+
-llnl_gamma 4
log_k 0
-delta_H 0 kJ/mol
# deltafH -57.433 kcal/mol
-Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # APP14
Ni+2 = Ni+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol
# deltafH -12.9 kcal/mol
-Vm -1.6942 -11.9181 10.4344 -2.2863 1.50670 0 0 0 0 0 # SH88
H2O = H2O
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol
# deltafH -68.317 kcal/mol
SO4-2 = SO4-2
-llnl_gamma 4
log_k 0
-delta_H 0 kJ/mol
# deltafH -217.4 kcal/mol
-Vm 8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # APP14
Sc+3 = Sc+3
-llnl_gamma 9
log_k 0
-delta_H 0 kJ/mol
# deltafH -146.8 kcal/mol
-Vm -2.1109 -12.9294 10.817 -2.2444 2.5003 0 0 0 0 0 # SSW+97
SiO2 = SiO2
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol
# deltafH -209.775 kcal/mol
-Vm 1.9 1.7 20 -2.7 0.12910 0 0 0 0 0 # SHS89
Sm+3 = Sm+3
-llnl_gamma 9
log_k 0
-delta_H 0 kJ/mol
# deltafH -165.2 kcal/mol
-Vm -3.2065 -15.6108 11.8857 -2.1337 2.2955 0 0 0 0 0 # SH88
Th+4 = Th+4
-llnl_gamma 11
log_k 0
-delta_H 0 kJ/mol
# deltafH -183.8 kcal/mol
-Vm -4.2886 -18.25 12.9154 -2.0244 3.70930 0 0 0 0 0 # SSW+97
Ti(OH)4 = Ti(OH)4
-llnl_gamma 3
log_k 0
# deltafH -0 kcal/mol
-Vm 7.366874 10.21009 1.152964 -3.201004 0.01498566 0 0 0 0 0 # Ste01
UO2+2 = UO2+2
-llnl_gamma 4.5
log_k 0
-delta_H 0 kJ/mol
# deltafH -1019 kJ/mol
-Vm 3.0256 -4.1084 15.3326 -2.6091 1.40990 0 0 0 0 0 # SSW+97
Zn+2 = Zn+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol
# deltafH -36.66 kcal/mol
-Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 # APP14
Ba+2 = Ba+2
-llnl_gamma 5.0
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ba+2
# Enthalpy of formation: -128.5 kcal/mol
Ce+3 = Ce+3
-llnl_gamma 9
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ce+3
# Enthalpy of formation: -167.4 kcal/mol
Pb+2 = Pb+2
-llnl_gamma 4.5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Pb+2
# Enthalpy of formation: 0.22 kcal/mol
Sr+2 = Sr+2
-llnl_gamma 5.0
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Sr+2
# Enthalpy of formation: -131.67 kcal/mol
#-------------------
# 40 Redox couples
#-------------------
2H2O = O2 + 4H+ + 4e-
-CO2_llnl_gamma
log_k -85.9951
-delta_H 559.543 kJ/mol
# deltafH -2.9 kcal/mol
-analytic 38.0229 7.99407e-3 -2.7655e4 -1.4506e1 199838.45
# Range 0-350
-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943
# Extrapol supcrt92
# Ref SHS89
SO4-2 + H+ = HS- + 2 O2
-llnl_gamma 3.5
log_k -138.3169
-delta_H 869.226 kJ/mol
# deltafH -3.85 kcal/mol
-analytic 2.6251e1 3.9525e-2 -4.5443e4 -1.1107e1 3.1843e5
# Range 0-350
-Vm 5.0119 4.9799 3.4765 -2.9849 1.44100
# Extrapol supcrt92
# Ref SH88
.5 O2 + 2 HS- = S2-2 + H2O
-llnl_gamma 4.0
log_k 33.2673
# deltafH -0 kcal/mol
-analytic 0.21730e2 -0.12307e-2 0.10098e5 -0.88813e1 0.15757e3
-mass_balance S(-2)2
# Range 0-350
-Vm 5.5797 5.8426 3.4536 -3.0205 3.10830
# Extrapol supcrt92
# Ref SH88
2 H+ + 2 SO3-2 = S2O3-2 + O2 + H2O
-llnl_gamma 4.0
log_k -40.2906
# deltafH -0 kcal/mol
-analytic 0.77679e2 0.65761e-1 -0.15438e5 -0.34651e2 -0.24092e3
# Range 0-350
-Vm 6.6685 12.4951 -7.7281 -3.2955 2.96940
# Extrapol supcrt92
# Ref SH88
H+ + HCO3- + H2O = CH4 + 2 O2
-llnl_gamma 3.0
log_k -144.1412
-delta_H 863.599 kJ/mol
# deltafH -21.01 kcal/mol
-analytic -0.41698e2 0.36584e-1 -0.40675e5 0.93479e1 -0.63468e3
# Range 0-350
-Vm 6.7617 8.7279 2.3212 -3.1397 -0.31790
# Extrapol supcrt92
# Ref SH90
2 H+ + 2 HCO3- + H2O = C2H6 + 3.5 O2
-llnl_gamma 3.0
log_k -228.6072
# deltafH -0 kcal/mol
#analytic -0.10777e2 0.72105e-1 -0.67489e5 -0.13915e2 -0.10531e4
-analytic -491.3 1.148 -10004 0 0 -8.06e-4 # !!! Using CHNOSZ, discrepant with above expression unless the first term is -0.10777e2 instead of 0.10777e2
# Range 0-350
-Vm 8.75 13.1051 1.6258 -3.3207 -0.06270
# Extrapol supcrt92
# Ref SH90
2 H+ + 2 HCO3- = C2H4 + 3 O2
-llnl_gamma 3.0
log_k -254.5034
-delta_H 1446.6 kJ/mol
# deltafH 24.65 kcal/mol
#analytic -0.30329e2 0.71187e-1 -0.73140e5
-analytic 6e-2 3.60e-2 -7.17e4
# Range 0-350
-Vm 7.856 12.6391 -1.8737 -3.3014 -0.4
# Extrapol supcrt92
# Ref SH90
HCO3- + H+ = CO + H2O + 0.5 O2
-llnl_gamma 3.0
log_k -41.7002
-delta_H 277.069 kJ/mol
# deltafH -28.91 kcal/mol
-analytic 1.0028e2 4.6877e-2 -1.8062e4 -4.0263e1 3.8031e5
# Range 0-350
-Vm 6.2373 7.4498 2.8184 -3.0869 -0.37150
# Extrapol supcrt92
# Ref SM93
Cl- + 0.5 O2 = ClO-
-llnl_gamma 4.0
log_k -15.1014
-delta_H 66.0361 kJ/mol
# deltafH -25.6 kcal/mol
-analytic 6.1314e1 3.4812e-3 -6.0952e3 -2.3043e1 -9.5128e1
# Range 0-350
-Vm 2.3599 -2.0164 6.5356 -2.6955 1.47670
# Extrapol supcrt92
# Ref SSW+97, SH88
O2 + Cl- = ClO2-
-llnl_gamma 4.0
log_k -23.108
-delta_H 112.688 kJ/mol
# deltafH -15.9 kcal/mol
-analytic 3.3638e0 -6.1675e-3 -4.9726e3 -2.0467e0 -2.5769e5
# Range 0-350
-Vm 5.2163 4.958 3.7949 -2.9839 1.2637
# Extrapol supcrt92
# Ref SSW+97, SH88
1.5 O2 + Cl- = ClO3-
-llnl_gamma 3.5
log_k -17.2608
-delta_H 81.3077 kJ/mol
# deltafH -24.85 kcal/mol
-analytic 2.8852e1 -4.8281e-3 -4.6779e3 -1.0772e1 -2.0783e5
# Range 0-350
-Vm 7.1665 9.7172 1.9307 -3.1807 1.0418
# Extrapol supcrt92
# Ref SH88
2 O2 + Cl- = ClO4-
-llnl_gamma 3.5
log_k -15.7091
-delta_H 62.0194 kJ/mol
# deltafH -30.91 kcal/mol
-analytic 7.0280e1 -6.8927e-5 -5.5690e3 -2.6446e1 -1.6596e5
# Range 0-350
-Vm 8.1411 15.5654 -7.8077 -3.4224 0.9699
# Extrapol supcrt92
# Ref SSW+97, SH88
H+ + Co+2 + 0.25 O2 = Co+3 + 0.5 H2O
-llnl_gamma 5.0
log_k -11.4845
-delta_H 10.3198 kJ/mol
# deltafH 22 kcal/mol
-analytic -2.2827e1 -1.2222e-2 -7.2117e2 7.0306 -1.1247e1
# Range 0-350
-Vm -2.8678 -14.7777 11.5439 -2.1680 2.6901
# Extrapol supcrt92
# Ref SSW+97, SH88
4 H+ + CrO4-2 = Cr+2 + 2 H2O + O2
-llnl_gamma 4.5
log_k -21.6373
-delta_H 153.829 kJ/mol
# deltafH -34.3 kcal/mol
-analytic 6.9003e1 6.2884e-2 -6.9847e3 -3.4720e1 -1.0901e2
# Range 0-350
-Vm -0.8036 -9.74 9.5688 -2.3762 1.4287 # SSW+97
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, 76del/hal differ by 2 log K at 0C, 0.7 log K at 300C
5 H+ + CrO4-2 = Cr+3 + 2.5 H2O + 0.75 O2
-llnl_gamma 9.0
log_k 8.3842
-delta_H -81.0336 kJ/mol
# deltafH -57 kcal/mol
-analytic 5.1963e1 6.0932e-2 5.4256e3 -3.2290e1 8.4645e1
# Range 0-350
-Vm -2.7824 -14.5709 11.4661 -2.1765 2.7403
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, 76del/hal differ by 1.5 log K at 0C, 0.8 log K at 300C
Cu+2 + 0.5 H2O = Cu+ + H+ + 0.25 O2
-llnl_gamma 4.0
log_k -18.7704
-delta_H 145.877 kJ/mol
# deltafH 17.132 kcal/mol
-analytic 3.7909e1 1.3731e-2 -8.1506e3 -1.3508e1 -1.2719e2
# Range 0-350
-Vm 0.807 -5.804 8.0165 -2.5390 0.40460
# Extrapol supcrt92
# Ref SSW+97, SH88
Eu+3 + 0.5 H2O = Eu+2 + H+ + 0.25 O2
-llnl_gamma 4.5
log_k -27.5115
-delta_H 217.708 kJ/mol
# deltafH -126.1 kcal/mol
-analytic 3.0300e1 1.4126e-2 -1.2319e4 -9.0585e0 1.5289e5
# Range 0-350
-Vm 0.0407 -7.6776 8.7578 -2.4615 1.0929
# Extrapol supcrt92
# Ref SSW+97, SH88
H+ + Fe+2 + 0.25 O2 = Fe+3 + 0.5 H2O
-llnl_gamma 9.0
log_k 8.4899
-delta_H -97.209 kJ/mol
# deltafH -11.85 kcal/mol
-analytic -1.7808e1 -1.1753e-2 4.7609e3 5.5866 7.4295e1
# Range 0-350
-Vm -2.4256 -13.6961 11.1141 -2.2127 2.58120
# Extrapol supcrt92
# Ref SSW+97, SH88
H2O = H2 + 0.5 O2
-CO2_llnl_gamma
log_k -46.1066
-delta_H 275.588 kJ/mol
# deltafH -1 kcal/mol
-analytic 6.6835e1 1.7172e-2 -1.8849e4 -2.4092e1 4.2501e5
# Range 0-350
-Vm 5.1427 4.7758 3.8729 -2.9764 -0.209
# Extrapol supcrt92
# Ref SHS89
SO4-2 + H+ + 0.5 O2 = HSO5-
-llnl_gamma 4.0
log_k -17.2865
-delta_H 140.038 kJ/mol
# deltafH -185.38 kcal/mol
-analytic 5.9944e1 3.0904e-2 -7.7494e3 -2.4420e1 -1.2094e2
# Range 0-350
-Vm 8.9391 14.043 0.2349 -3.3594 0.86110
# Extrapol supcrt92
# Ref SSW+97, SH88
Mn+2 + H+ + 0.25 O2 = Mn+3 + 0.5 H2O
-llnl_gamma 5.0
log_k -4.0811
-delta_H -65.2892 kJ/mol
# deltafH -34.895 kcal/mol
-analytic 3.8873e1 1.7458e-2 2.0757e3 -2.2274e1 3.2378e1
# Range 0-350
-Vm -2.932 -14.934 11.6041 -2.1615 2.70250
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, 76mac match
2 H2O + O2 + Mn+2 = MnO4-2 + 4 H+
-llnl_gamma 4.0
log_k -32.4146
-delta_H 151.703 kJ/mol
# deltafH -156 kcal/mol
-analytic -1.0407e1 -4.6464e-2 -1.0515e4 1.0943e1 -1.6408e2
# Range 0-350
-Vm 5.6596 6.0368 3.3786 -3.0285 2.98030
# Extrapol supcrt92
# Ref SSW+97, SH88
2 NH3 + 1.5 O2 = N2 + 3 H2O
-llnl_gamma 3.0
log_k 116.4609
-delta_H -687.08 kJ/mol
# deltafH -2.495 kcal/mol
-analytic -8.2621e1 -1.4671e-2 4.0068e4 2.9090e1 -2.5924e5
# Range 0-350
-Vm 6.2046 7.3685 2.8539 -3.0836 -0.34680
# Extrapol supcrt92
# Ref SHS89
1.5 O2 + NH3 = NO2- + H+ + H2O
-llnl_gamma 3.0
log_k +46.8653
-delta_H -290.901 kJ/mol
# deltafH -25 kcal/mol
-analytic -1.7011e1 -3.3459e-2 1.3999e4 1.1078e1 -4.8255e4
# Range 0-350
-Vm 5.5864 5.859 3.4472 -3.0212 1.18470
# Extrapol supcrt92
# Ref SH88
2 O2 + NH3 = NO3- + H+ + H2O
-llnl_gamma 3.0
log_k 62.1001
-delta_H -387.045 kJ/mol
# deltafH -49.429 kcal/mol
-analytic -3.9468e1 -3.9697e-2 2.0614e4 1.8872e1 -2.1917e5
# Range 0-350
-Vm 7.3161 6.7824 -4.6838 -3.0594 1.09770
# Extrapol supcrt92
# Ref SH88
2 H+ + 2 SO3-2 = S2O4-2 + .5 O2 + H2O
-llnl_gamma 5.0
log_k -25.2076
# deltafH -0 kcal/mol
-analytic -2.3172e2 2.0393e-3 -7.1011 8.3239e1 9.4155e-1
# Range 0-350
-Vm 6.6784 8.528 2.3917 -3.1314 2.87720
# Extrapol supcrt92
# Ref SSW+97
2 SO3-2 + .5 O2 + 2 H+ = S2O6-2 + H2O
-llnl_gamma 4.0
log_k 41.8289
# deltafH -0 kcal/mol
-analytic 0.14458e3 0.61449e-1 0.71877e4 -0.58657e2 0.11211e3
# Range 0-350
-Vm 8.2257 12.3054 0.9087 -3.2876 2.75870
# Extrapol supcrt92
# Ref SSW+97
2 SO3-2 + 1.5 O2 + 2 H+ = S2O8-2 + H2O
-llnl_gamma 4.0
log_k 70.7489
# deltafH -0 kcal/mol
-analytic 0.18394e3 0.60414e-1 0.13864e5 -0.71804e2 0.21628e3
# Range 0-350
-Vm 13.3622 24.8454 -4.0153 -3.8061 2.32810
# Extrapol supcrt92
# Ref SH88
O2 + H+ + 3 HS- = S3-2 + 2 H2O
-llnl_gamma 4.0
log_k 79.3915
# deltafH -0 kcal/mol
-analytic -0.51626e2 0.70208e-2 0.31797e5 0.11927e2 -0.64249e6
-mass_balance S(-2)3
# Range 0-350
-Vm 6.7661 8.7396 2.315 -3.1403 2.97490
# Extrapol supcrt92
# Ref SH88
3 SO3-2 + 4 H+ = S3O6-2 + .5 O2 + 2 H2O
-llnl_gamma 4.0
log_k -6.2316
# deltafH -0 kcal/mol
-analytic 0.23664e3 0.12702 -0.10110e5 -0.99715e2 -0.15783e3
# Range 0-350
-Vm 8.4155 12.7691 0.7268 -3.3068 2.71310
# Extrapol supcrt92
# Ref SSW+97
1.5 O2 + 2 H+ + 4 HS- = S4-2 + 3 H2O
-llnl_gamma 4.0
log_k 125.2958
# deltafH -0 kcal/mol
-analytic 0.20875e3 0.58133e-1 0.33278e5 -0.85833e2 0.51921e3
-mass_balance S(-2)4
# Range 0-350
-Vm 7.9381 11.6012 1.1902 -3.2586 2.83900
# Extrapol supcrt92
# Ref SH88
4 SO3-2 + 6 H+ = S4O6-2 + 1.5 O2 + 3 H2O
-llnl_gamma 4.0
log_k -38.3859
# deltafH -0 kcal/mol
-analytic 0.32239e3 0.19555 -0.23617e5 -0.13729e3 -0.36862e3
# Range 0-350
-Vm 10.2672 17.2902 -1.0502 -3.4937 2.28050
# Extrapol supcrt92
# Ref SSW+97
2 O2 + 3 H+ + 5 HS- = S5-2 + 4 H2O
-llnl_gamma 4.0
log_k 170.9802
# deltafH -0 kcal/mol
-analytic 0.30329e3 0.88033e-1 0.44739e5 -0.12471e3 0.69803e3
-mass_balance S(-2)5
# Range 0-350
-Vm 9.1107 14.4645 0.0649 -3.3770 2.70510
# Extrapol supcrt92
# Ref SH88
5 SO3-2 + 8 H+ = S5O6-2 + 2.5 O2 + 4 H2O
-llnl_gamma 4.0
log_k -99.4206
# deltafH -0 kcal/mol
-analytic 0.42074e3 0.25833 -0.43878e5 -0.18178e3 -0.68480e3
# Range 0-350
-Vm 8.8725 13.8806 0.2986 -3.3527 2.60760
# Extrapol supcrt92
# Ref SSW+97
H+ + HCO3- + HS- + NH3 = SCN- + 3 H2O
-llnl_gamma 3.5
log_k 3.0070
# deltafH -0 kcal/mol
-analytic 0.16539e3 0.49623e-1 -0.44624e4 -0.65544e2 -0.69680e2
# Range 0-350
-Vm 7.0244 9.3687 2.0708 -3.1662 1.10730
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, 92gre/fug match
SO4-2 = SO3-2 + 0.5 O2
-llnl_gamma 4.5
log_k -46.6244
-delta_H 267.985 kJ/mol
# deltafH -151.9 kcal/mol
-analytic -1.3771e1 6.5102e-4 -1.3330e4 4.7164 -2.0800e2
# Range 0-350
-Vm 2.4632 -1.7691 6.4494 -2.7058 3.321
# Extrapol supcrt92
# Ref SSW+97, SH88
Sm+3 + 0.5 H2O = Sm+2 + H+ + 0.25 O2
-llnl_gamma 4.5
log_k -47.9624
-delta_H 326.911 kJ/mol
# deltafH -120.5 kcal/mol
-analytic -1.0217e1 7.7548e-3 -1.6285e4 5.4711 9.1931e4
# Range 0-350
-Vm -0.0353 -7.8592 8.8194 -2.454 1.1512
# Extrapol supcrt92
# Ref SSW+97, SH88
UO2+2 + H+ = U+3 + 0.75 O2 + 0.5 H2O
-llnl_gamma 5.0
log_k -64.8028
-delta_H 377.881 kJ/mol
# deltafH -489.1 kJ/mol
-analytic 2.5133e1 6.4088e-3 -2.2542e4 -8.1423 3.4793e5
# Range 0-350
-Vm -2.8438 -14.722 11.528 -2.1703 2.27520
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, 92gre/fug match
2 H+ + UO2+2 = U+4 + H2O + 0.5 O2
-llnl_gamma 5.5
log_k -33.9491
-delta_H 135.895 kJ/mol
# deltafH -591.2 kJ/mol
-analytic 4.4837e1 1.0129e-2 -1.1787e4 -1.9194e1 4.6436e5
# Range 0-350
-Vm -4.2836 -18.2319 12.8955 -2.0252 3.68350 # SSW+97
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, 92gre/fug match
UO2+2 + 0.5 H2O = UO2+ + H+ + 0.25 O2
-llnl_gamma 4.0
log_k -20.0169
-delta_H 133.759 kJ/mol
# deltafH -1025.13 kJ/mol
-analytic 8.0480 9.5845e-3 -6.5994e3 -3.5515 -1.0298e2
# Range 0-350
-Vm 3.3767 0.4614 5.5725 -2.7980 0.63880 # SSW+97
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, 92gre/fug match
#---------------------------
# 156 other aqueous species
#---------------------------
2 CH3COOH + Al+3 = Al(CH3COO)2+ + 2 H+
-llnl_gamma 4.0
log_k -5.595
-delta_H -46.8566 kJ/mol
# deltafH -372.08 kcal/mol
-analytic -4.2528e1 2.1431e-3 3.1658e2 1.1585e1 5.8604e5
# Range 0-350
-Vm 8.9971 14.1844 0.1805 -3.3653 1.39180
# Extrapol supcrt92
# Ref SK93, differ by 2.2 log K at 0C, 1 log K at 300C
4 H2O + Al+3 = Al(OH)4- + 4 H+
-llnl_gamma 4.0
log_k -22.8833
-delta_H 180.899 kJ/mol
# deltafH -222.079 kcal/mol
-analytic 1.0803e1 -3.4379e-3 -9.7391e3 0e0 0e0
# Range 0-350
-Vm 3.7221 3.9954 -1.5879 -2.9441 1.74180
# Extrapol supcrt92
# Ref SSW+97, 95pok/hel match
H2O + Al+3 = Al(OH)+2 + H+
-llnl_gamma 4.5
log_k -4.9571
-delta_H 49.798 kJ/mol
# deltafH -185.096 kcal/mol
-analytic -2.6224e-1 8.8816e-3 -1.8686e3 -4.3195e-1 -2.9158e1
# Range 0-350
-Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # APP14, BH86
# Extrapol supcrt92
# Ref SSW+97, 95pok/hel match
B(OH)3 = BO2- + H+ + H2O
-llnl_gamma 4.0
log_k -9.2449
-delta_H 16.3302 kJ/mol
# deltafH -184.6 kcal/mol
-analytic -1.0500e2 -3.3447e-2 1.4706e3 4.0724e1 2.2978e1
# Range 0-350
-Vm -2.2428 -6.2065 -6.3216 -2.5224 1.75950
# Extrapol supcrt92
# Ref SH88
HCO3- + H+ = CO2 + H2O
-CO2_llnl_gamma
log_k 6.3447
-delta_H -9.7027 kJ/mol
# deltafH -98.9 kcal/mol
-analytic -1.0534e1 2.1746e-2 2.5216e3 7.9125e-1 3.9351e1
# Range 0-350
-Vm 6.2466 7.4711 2.8136 -3.0879 -0.1934
# Extrapol supcrt92
# Ref SSW01, SHS89
HCO3- = CO3-2 + H+
-llnl_gamma 4.5
log_k -10.3288
-delta_H 14.6984 kJ/mol
# deltafH -161.385 kcal/mol
-analytic -6.9958e1 -3.3526e-2 -7.0846e1 2.8224e1 -1.0849
# Range 0-350
-Vm 2.8524 -3.9844 6.4142 -2.6143 3.39140
# Extrapol supcrt92
# Ref SH88
NH3 + HCO3- = CN- + 2 H2O + 0.5 O2
-llnl_gamma 3.0
log_k -56.0505
-delta_H 344.151 kJ/mol
# deltafH 36 kcal/mol
-analytic -1.1174e1 3.8167e-3 -1.7063e4 4.5349e0 -2.6625e2
# Range 0-350
-Vm 5.4714 5.5813 3.5497 -3.0096 1.29000
# Extrapol supcrt92
# Ref SSW+97, SH88
HCO3- + H+ = HCOOH + 0.5 O2
-llnl_gamma 3.0 # EQ3/6 data0.sup
log_k -39.0524
-analytic -16.6 0.041 -10000 0 0 -1.205e-5
# Range 0-350
-Vm 6.3957 7.7713 2.8318 -3.1002 -0.33
# Extrapol supcrt92
# Ref Sho95
HCOOH = HCOO- + H+
-llnl_gamma 3.5 # EQ3/6 data0.sup
log_k -3.752994
-analytic -6.456 0.01694 0 0 0 -2.71e-5
# Range 0-350
-Vm 5.7842 4.7242 7.363 -2.9742 1.3003
# Extrapol supcrt92
# Ref Sho95
2 HCO3- + 2 H+ = CH3COOH + 2 O2
-llnl_gamma 3.0 # EQ3/6 data0.sup
log_k -141.99219
-analytic -6.037 0.0104 -42362 0 0 3.604e-5
# Range 0-350
-Vm 11.6198 5.218 2.5088 -2.9946 -0.15
# Extrapol supcrt92
# Ref Sho95
CH3COOH = CH3COO- + H+
-llnl_gamma 4.5
log_k -4.7572
# deltafH -0 kcal/mol
-analytic -0.96597e2 -0.34535e-1 0.19753e4 0.38593e2 0.30850e2
# Range 0-350
-Vm 7.7525 8.6996 7.5825 -3.1385 1.31820
# Extrapol supcrt92
# Ref Sho95
2 NH3 + HCO3- + H+ = CO(NH2)2 + 2 H2O
-llnl_gamma 3.0 # EQ3/6 data0.sup
log_k 6.631821
-analytic 15.98 -4.41e-2 0 0 0 4.25e-5
# Range 0-350
-Vm 7.7158 7.3031 10.9353 -3.0808 -0.3006
# Extrapol supcrt92
# Ref SM93
3 H+ + 3 HCO3- + H2O = C3H8 + 5 O2
-llnl_gamma 3.0 # thermo.com.V8.R6+.tdat
log_k -363.088
-analytic -8.04e2 1.877 0 0 0 -1.33e-3
# Range 0-350
-Vm 10.768 17.6785 -0.5878 -3.5097 -0.165
# Extrapol supcrt92
# Ref SH90
H+ + HCO3- + H2O = CH3OH + 1.5 O2
-llnl_gamma 3.0 # EQ3/6 data0.sup
log_k -117.9046
-analytic -262.5446137 6.159125942e-1 0 0 0 -4.375362728e-4
# Range 0-350
-Vm 6.9383 5.5146 11.4018 -3.0069 -0.14760
# Extrapol supcrt92
# Ref SH90
H2O + 2 HCO3- + 2 H+ = CH3CH2OH + 3 O2
-llnl_gamma 3.0 # EQ3/6 data0.sup
log_k -224.1415
-analytic -423.8 0.989 -10003 0 0 -6.93e-4
# Range 0-350
-Vm 9.2333 9.9581 12.1445 -3.1906 -0.2037
# Extrapol supcrt92
# Ref SH90
HCO3- + H+ = CH2O + O2
-llnl_gamma 3.0 # EQ3/6 data0.sup
log_k -86.57248
-analytic -17.3 0.0404 -24072 0 0 -6.57e-6
# Range 0-350
-Vm 5.3113 5.3139 3.3901 -2.9986 -0.3984
# Extrapol supcrt92
# Ref SS93
2 CH3COOH + Ca+2 = Ca(CH3COO)2 + 2 H+
-llnl_gamma 3.0
log_k -7.3814
-delta_H -2.7196 kJ/mol
# deltafH -362.65 kcal/mol
-analytic -1.0320e1 4.0012e-3 -3.6281e3 2.4421 7.0175e5
# Range 0-350
-Vm 12.9911 23.9379 -3.6556 -3.7685 -0.03
# Extrapol supcrt92
# Ref SK93
Ca+2 + CH3COOH = CaCH3COO+ + H+
-llnl_gamma 4.0
log_k -3.8263
-delta_H 1.17152 kJ/mol
# deltafH -245.62 kcal/mol
-analytic -8.8826 3.1672e-3 -1.0764e3 2.0526 2.3599e5
# Range 0-350
-Vm 5.9002 6.6232 3.1505 -3.0527 0.36360
# Extrapol supcrt92
# Ref SK93
HCO3- + Ca+2 = CaCO3 + H+
-llnl_gamma 3.0
log_k -7.0017
-delta_H 30.5767 kJ/mol
# deltafH -287.39 kcal/mol
-analytic 2.3045e2 5.5350e-2 -8.5056e3 -9.1096e1 -1.3279e2
# Range 0-350
-Vm -0.3907 -8.7325 9.1753 -2.4179 -0.038
# Extrapol supcrt92
# Ref SSH97
Cl- + Ca+2 = CaCl+
-llnl_gamma 4.0
log_k -0.6956
-delta_H 2.02087 kJ/mol
# deltafH -169.25 kcal/mol
-analytic 8.1498e1 3.8387e-2 -1.3763e3 -3.5968e1 -2.1501e1
# Range 0-350
-Vm 2.7148 -1.1497 6.1949 -2.7314 0.48620
# Extrapol supcrt92
# Ref SSH97 differ by 0.3 log K at 0C, 1.2 log K at 300C
2 Cl- + Ca+2 = CaCl2
-llnl_gamma 3.0
log_k -0.6436
-delta_H -5.8325 kJ/mol
# deltafH -211.06 kcal/mol
-analytic 1.8178e2 7.6910e-2 -3.1088e3 -7.8760e1 -4.8563e1
# Range 0-350
-Vm 6.2187 7.4058 2.8322 -3.0851 -0.038
# Extrapol supcrt92
# Ref SSH97
SO4-2 + Ca+2 = CaSO4
-llnl_gamma 3.0
log_k 2.1111
-delta_H 5.4392 kJ/mol
# deltafH -345.9 kcal/mol
-analytic 2.8618e2 8.4084e-2 -7.6880e3 -1.1449e2 -1.2005e2
# Range 0-350
-Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # phreeqc.dat, SSH97
# Extrapol supcrt92
# Ref SSH97
2 CH3COOH + Co+2 = Co(CH3COO)2 + 2 H+
-llnl_gamma 3.0
log_k -7.1468
-delta_H -22.4262 kJ/mol
# deltafH -251.46 kcal/mol
-analytic -2.0661e1 2.9014e-3 -2.2146e3 5.1702 6.4968e5
# Range 0-350
-Vm 11.9141 21.312 -2.6321 -3.6599 3.49629
# Extrapol supcrt92
# Ref SK93
3 CH3COOH + Co+2 = Co(CH3COO)3- + 3 H+
-llnl_gamma 4.0
log_k -11.281
-delta_H -48.2415 kJ/mol
# deltafH -373.73 kcal/mol
-analytic 6.3384e1 -4.0669e-3 -1.4715e4 -1.9518e1 2.1524e6
# Range 0-350
-Vm 20.3474 41.8989 -10.7127 -4.5110 1.47140
# Extrapol supcrt92
# Ref SK93
Co+2 + CH3COOH = CoCH3COO+ + H+
-llnl_gamma 4.0
log_k -3.2985
-delta_H -8.70272 kJ/mol
# deltafH -132.08 kcal/mol
-analytic -5.4858 1.9147e-3 -1.1292e3 9.0555e-1 2.8223e5
# Range 0-350
-Vm 5.0294 4.4992 3.9806 -2.9649 0.64720
# Extrapol supcrt92
# Ref SK93
Co+2 + Cl- = CoCl+
-llnl_gamma 4.0
log_k 0.1547
-delta_H 1.71962 kJ/mol
# deltafH -53.422 kcal/mol
-analytic 1.5234e2 5.6958e-2 -3.3258e3 -6.3849e1 -5.1942e1
# Range 0-350
-Vm 1.8028 -3.3766 7.0702 -2.6394 0.71910
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, 74nau/ryz match
2 H+ + 2 CrO4-2 = Cr2O7-2 + H2O
-llnl_gamma 4.0
log_k 14.5192
-delta_H -13.8783 kJ/mol
# deltafH -356.2 kcal/mol
-analytic 1.3749e2 6.5773e-2 -7.9472e2 -5.6525e1 -1.2441e1
# Range 0-350
-Vm 12.4303 22.568 -3.1161 -3.7119 2.12160
# Extrapol supcrt92
# Ref SSW+97, SH88
2 CH3COOH + Cu+2 = Cu(CH3COO)2 + 2 H+
-llnl_gamma 3.0
log_k -5.8824
-delta_H -25.899 kJ/mol
# deltafH -222.69 kcal/mol
-analytic -2.6689e1 1.8048e-3 -1.8244e3 7.7008 6.5408e5
# Range 0-350
-Vm 11.8801 21.2264 -2.5925 -3.6564 -0.03
# Extrapol supcrt92
# Ref SK93
2 CH3COOH + Cu+ = Cu(CH3COO)2- + 2 H+
-llnl_gamma 4.0
log_k -9.2139
-delta_H -19.5476 kJ/mol
# deltafH -219.74 kcal/mol
-analytic -3.2712e2 -5.9087e-2 1.1386e4 1.2017e2 1.7777e2
# Range 0-350
-Vm 15.0715 29.0205 -5.6592 -3.9786 1.06910
# Extrapol supcrt92
# Ref SK93
3 CH3COOH + Cu+2 = Cu(CH3COO)3- + 3 H+
-llnl_gamma 4.0
log_k -9.3788
-delta_H -53.2205 kJ/mol
# deltafH -345.32 kcal/mol
-analytic 3.9475e1 -6.2867e-3 -1.3233e4 -1.0643e1 2.1121e6
# Range 0-350
-Vm 20.2654 41.7019 -10.6422 -4.5029 1.3408
# Extrapol supcrt92
# Ref SK93
Cu+ + CH3COOH = CuCH3COO + H+
-llnl_gamma 3.0
log_k -4.4274
-delta_H -4.19237 kJ/mol
# deltafH -99.97 kcal/mol
-analytic 6.3784 -4.5464e-4 -1.9995e3 -2.8359 2.7224e5
# Range 0-350
-Vm 7.3009 10.0483 1.7946 -3.1943 -0.03
# Extrapol supcrt92
# Ref SK93
Cu+2 + CH3COOH = CuCH3COO+ + H+
-llnl_gamma 4.0
log_k -2.5252
-delta_H -11.3805 kJ/mol
# deltafH -103.12 kcal/mol
-analytic -1.4930e1 5.1278e-4 -3.4874e2 4.3605 2.3504e5
# Range 0-350
-Vm 4.9722 4.362 4.029 -2.9592 0.56810
# Extrapol supcrt92
# Ref SK93
2 CH3COOH + Eu+3 = Eu(CH3COO)2+ + 2 H+
-llnl_gamma 4.0
log_k -4.6912
-delta_H -28.3257 kJ/mol
# deltafH -383.67 kcal/mol
-analytic -2.7589e1 1.5772e-3 -1.1008e3 7.9899 5.6652e5
# Range 0-350
-Vm 9.3029 14.9307 -0.1123 -3.3961 0.7384
# Extrapol supcrt92
# Ref SK93
3 CH3COOH + Eu+3 = Eu(CH3COO)3 + 3 H+
-llnl_gamma 3.0
log_k -7.9824
-delta_H -47.3629 kJ/mol
# deltafH -504.32 kcal/mol
-analytic -3.7470e1 1.9276e-3 -1.0318e3 9.7078 7.4558e5
# Range 0-350
-Vm 16.6413 32.8512 -7.1605 -4.137 -0.03
# Extrapol supcrt92
# Ref SK93
Eu+3 + CH3COOH = EuCH3COO+2 + H+
-llnl_gamma 4.5
log_k -1.9571
-delta_H -14.5603 kJ/mol
# deltafH -264.28 kcal/mol
-analytic -1.5090e1 1.0352e-3 -6.4435e2 4.6225 3.1649e5
# Range 0-350
-Vm 2.75 -1.0666 6.169 -2.7348 1.5269
# Extrapol supcrt92
# Ref SK93
HCO3- + Eu+3 = EuCO3+ + H+
-llnl_gamma 4.0
log_k -2.4057
-delta_H 90.7844 kJ/mol
# deltafH -287.9 kcal/mol # OBIGT: -311.27 kcal/mol HSS95
-analytic 2.3548e2 5.3819e-2 -6.9908e3 -9.3137e1 -1.0915e2
# Range 0-350
-Vm -0.9842 -10.1779 9.7343 -2.3581 1.2465
# Extrapol supcrt92
# Ref HSS95
Eu+2 + Cl- = EuCl+
-llnl_gamma 4.0
log_k 0.3819
-delta_H 8.50607 kJ/mol
# deltafH -164 kcal/mol
-analytic 6.8695e1 3.7619e-2 -1.0809e3 -3.0665e1 -1.6887e1
# Range 0-350
-Vm 5.1742 4.8499 3.8487 -2.9794 0.2557
# Extrapol supcrt92
# Ref HSS95
Eu+3 + Cl- = EuCl+2
-llnl_gamma 4.5
log_k 0.3086
-delta_H 13.9453 kJ/mol
# deltafH -181.3 kcal/mol
-analytic 7.9275e1 3.7878e-2 -1.7895e3 -3.4041e1 -2.7947e1
# Range 0-350
-Vm -0.3777 -8.6968 9.1514 -2.4194 1.4671
# Extrapol supcrt92
# Ref HSS95
2 Cl- + Eu+3 = EuCl2+
-llnl_gamma 4.0
log_k -0.0425
-delta_H 18.6857 kJ/mol
# deltafH -220.1 kcal/mol # OBIGT: -204.6 kcal/mol HSS95
-analytic 2.1758e2 8.0336e-2 -5.5499e3 -9.0087e1 -8.6665e1
# Range 0-350
-Vm 9.1152 14.474 0.0641 -3.3773 -0.03
# Extrapol supcrt92
# Ref HSS95
3 Cl- + Eu+3 = EuCl3
-llnl_gamma 3.0
log_k -0.4669
-delta_H 11.2926 kJ/mol
# deltafH -261.8 kcal/mol
-analytic 4.2075e2 1.2890e-1 -1.1288e4 -1.7043e2 -1.7627e2
# Range 0-350
-Vm 6.2132 7.3881 2.8493 -3.0843 -0.03
# Extrapol supcrt92
# Ref HSS95
3 Cl- + Eu+2 = EuCl3-
-llnl_gamma 4.0
log_k 2.0253
-delta_H -3.76978 kJ/mol
# deltafH -246.8 kcal/mol
-analytic 1.1546e1 6.4683e-2 3.7299e3 -1.6672e1 5.8196e1
# Range 0-350
-Vm 13.946 26.2721 -4.579 -3.865 0.9527
# Extrapol supcrt92
# Ref HSS95
4 Cl- + Eu+3 = EuCl4-
-llnl_gamma 4.0
log_k -0.8913
-delta_H -9.90771 kJ/mol
# deltafH -306.8 kcal/mol
-analytic 4.8122e2 1.3081e-1 -1.2950e4 -1.9302e2 -2.0222e2
# Range 0-350
-Vm 10.9946 19.066 -1.7473 -3.5671 1.787
# Extrapol supcrt92
# Ref HSS95
4 Cl- + Eu+2 = EuCl4-2
-llnl_gamma 4.0
log_k 2.8470
-delta_H -19.9493 kJ/mol
# deltafH -290.6 kcal/mol
-analytic -1.2842e2 5.0789e-2 9.8815e3 3.3565e1 1.5423e2
# Range 0-350
-Vm 19.473 39.7656 -9.8784 -4.4228 2.4755
# Extrapol supcrt92
# Ref HSS95
HPO4-2 + H+ + Eu+3 = EuH2PO4+2
-llnl_gamma 4.5
log_k 9.4484
-delta_H -17.0916 kJ/mol
# deltafH -457.6 kcal/mol
-analytic 1.0873e2 6.3416e-2 2.7202e2 -4.8113e1 4.2122
# Range 0-350
-Vm 1.4946 -4.1236 7.3517 -2.6084 1.5372
# Extrapol supcrt92
# Ref HSS95
HCO3- + Eu+3 = EuHCO3+2
-llnl_gamma 4.5
log_k 1.6258
-delta_H 8.77803 kJ/mol
# deltafH -307.5 kcal/mol
-analytic 3.9266e1 3.1608e-2 -9.8731e1 -1.8875e1 -1.5524
# Range 0-350
-Vm 0.4928 -6.572 8.3198 -2.5072 1.286
# Extrapol supcrt92
# Ref HSS95
NO3- + Eu+3 = EuNO3+2
-llnl_gamma 4.5
log_k 0.8745
-delta_H -32.0955 kJ/mol
# deltafH -201.8 kcal/mol
-analytic 1.7398e1 2.5467e-2 2.2683e3 -1.2810e1 3.5389e1
# Range 0-350
-Vm 1.2198 -4.7951 7.6178 -2.5807 1.6556
# Extrapol supcrt92
# Ref HSS95
H2O + Eu+3 = EuO+ + 2 H+
-llnl_gamma 4.0
log_k -16.337
-delta_H 110.947 kJ/mol
# deltafH -186.5 kcal/mol # OBIGT: -177.81 kcal/mol HSS95
-analytic 1.8876e2 3.0194e-2 -1.3836e4 -6.7770e1 -2.1595e2
# Range 0-350
-Vm 2.7458 -1.0743 6.1663 -2.7345 0.4322
# Extrapol supcrt92
# Ref HSS95
2 H2O + Eu+3 = EuO2- + 4 H+
-llnl_gamma 4.0
log_k -34.5066
-delta_H 281.307 kJ/mol
# deltafH -214.1 kcal/mol # OBIGT: -219.06 kcal/mol HSS95
-analytic 7.5244e1 3.7089e-4 -1.3587e4 -2.3859e1 -4.6713e5
# Range 0-350
-Vm 4.8468 4.0541 4.1548 -2.9465 1.1424
# Extrapol supcrt92
# Ref HSS95
2 H2O + Eu+3 = EuO2H + 3 H+
-llnl_gamma 3.0
log_k -25.4173
-delta_H 222.313 kJ/mol
# deltafH -228.2 kcal/mol
-analytic 3.6754e2 5.3868e-2 -2.4034e4 -1.3272e2 -3.7514e2
# Range 0-350
-Vm 4.8064 3.954 4.1968 -2.9424 -0.03
# Extrapol supcrt92
# Ref HSS95
H2O + Eu+3 = EuOH+2 + H+
-llnl_gamma 4.5
log_k -7.9075
-delta_H 78.0065 kJ/mol
# deltafH -194.373 kcal/mol
-analytic 6.7691e1 1.2066e-2 -6.1871e3 -2.3617e1 -9.6563e1
# Range 0-350
-Vm 2.6569 -1.2969 6.2659 -2.7253 1.1815
# Extrapol supcrt92
# Ref HSS95
SO4-2 + Eu+3 = EuSO4+
-llnl_gamma 4.0
log_k 3.6430
-delta_H 62.3416 kJ/mol
# deltafH -347.2 kcal/mol # OBIGT: -357.2 kcal/mol HSS95
-analytic 3.0587e2 8.6208e-2 -9.0387e3 -1.2026e2 -1.4113e2
# Range 0-350
-Vm 1.4399 -4.2627 7.4184 -2.6027 0.779
# Extrapol supcrt92
# Ref HSS95
2 CH3COOH + Fe+2 = Fe(CH3COO)2 + 2 H+
-llnl_gamma 3.0
log_k -7.0295
-delta_H -20.2924 kJ/mol
# deltafH -259.1 kcal/mol
-analytic -2.9862e1 1.3901e-3 -1.6908e3 8.6283 6.0125e5
# Range 0-350
-Vm 12.1698 21.937 -2.8791 -3.6858 -0.038
# Extrapol supcrt92
# Ref SSH97, SK93
Fe+2 + CH3COOH = FeCH3COO+ + H+
-llnl_gamma 4.0
log_k -3.4671
-delta_H -3.80744 kJ/mol
# deltafH -139.06 kcal/mol
-analytic -1.3781e1 9.6253e-4 -7.5310e2 4.0135 2.3416e5
# Range 0-350
-Vm 5.2246 4.9785 3.7863 -2.9848 0.57560
# Extrapol supcrt92
# Ref SSH97, SK93
Fe+2 + Cl- = FeCl+
-llnl_gamma 4.0
log_k -0.1605
-delta_H 3.02503 kJ/mol
# deltafH -61.26 kcal/mol
-analytic 8.2435e1 3.7755e-2 -1.4765e3 -3.5918e1 -2.3064e1
# Range 0-350
-Vm 2.1468 -2.5367 6.7401 -2.6741 0.7003
# Extrapol supcrt92
# Ref SSH97
Fe+3 + Cl- = FeCl+2
-llnl_gamma 4.5
log_k -0.8108
-delta_H 36.6421 kJ/mol
# deltafH -180.018 kJ/mol
-analytic 1.6186e2 5.9436e-2 -5.1913e3 -6.5852e1 -8.1053e1
# Range 0-350
-Vm -0.7164 -9.5277 9.4878 -2.3851 0.17013 # SSH97
# Extrapol supcrt92, 64cri/cob
# Ref SSH97, WEP+82 differ by 2.7 log K at 0C, 1.2 log K at 300C
2 Cl- + Fe+2 = FeCl2
-llnl_gamma 3.0
log_k -2.4541
-delta_H 6.46846 kJ/mol
# deltafH -100.37 kcal/mol
-analytic 1.9171e2 7.8070e-2 -4.1048e3 -8.2292e1 -6.4108e1
# Range 0-350
-Vm 5.5057 5.665 3.5164 -3.0131 -0.038
# Extrapol supcrt92
# Ref SSH97 differ by 7.2 log K at 0C, 3.2 log K at 300C !! flag
H2O + Fe+2 = FeOH+ + H+
-llnl_gamma 4.0
log_k -9.5
-analytic 1.706e-1 0 -2.883e3
# Range 0-350
-Vm -0.2561 -8.4039 9.0457 -2.4315 0.7003
# Extrapol supcrt92
# Ref SSW+97, Marion+03,08 match
H2O + Fe+3 = FeOH+2 + H+
-llnl_gamma 4.5
log_k -2.19
# deltafH -0 kcal/mol
-analytic 5.300 0 -2.272e3
# Range 0-350
-Vm -1.1562 -10.6009 9.9077 -2.3407 1.43820
# Extrapol supcrt92
# Ref SSW+97, Marion+08 match
2 CH3COOH + Gd+3 = Gd(CH3COO)2+ + 2 H+
-llnl_gamma 4.0
log_k -4.9625
-delta_H -22.3426 kJ/mol
# deltafH -401.74 kcal/mol
-analytic -4.3124e1 1.2995e-4 -4.3494e2 1.3677e1 5.1224e5
# Range 0-350
-Vm 9.4165 15.2134 -0.2342 -3.4078 0.6223
# Extrapol supcrt92
# Ref SK93
3 CH3COOH + Gd+3 = Gd(CH3COO)3 + 3 H+
-llnl_gamma 3.0
log_k -8.3489
-delta_H -37.9907 kJ/mol
# deltafH -521.58 kcal/mol
-analytic -8.8296e1 -5.0939e-3 1.2268e3 2.8513e1 6.0745e5
# Range 0-350
-Vm 16.8116 33.2662 -7.3215 -4.1541 -0.03
# Extrapol supcrt92
# Ref SK93
Gd+3 + CH3COOH = GdCH3COO+2 + H+
-llnl_gamma 4.5
log_k -2.1037
-delta_H -11.7152 kJ/mol
# deltafH -283.1 kcal/mol
-analytic -1.4118e1 1.6660e-3 -7.5206e2 4.2614 3.1187e5
# Range 0-350
-Vm 2.8605 -0.7945 6.0567 -2.7461 1.4477
# Extrapol supcrt92
# Ref SK93
HCO3- + Gd+3 = GdCO3+ + H+
-llnl_gamma 4.0
log_k -2.479
-delta_H 89.9476 kJ/mol
# deltafH -307.6 kcal/mol # OBIGT: -330.22 kcal/mol HSS95
-analytic 2.3628e2 5.4100e-2 -7.0746e3 -9.3413e1 -1.1046e2
# Range 0-350
-Vm -0.953 -10.1036 9.7095 -2.3612 1.1729
# Extrapol supcrt92
# Ref HSS95
Gd+3 + Cl- = GdCl+2
-llnl_gamma 4.5
log_k 0.3086
-delta_H 14.7821 kJ/mol
# deltafH -200.6 kcal/mol
-analytic 8.0750e1 3.8524e-2 -1.8591e3 -3.4621e1 -2.9034e1
# Range 0-350
-Vm -0.263 -8.417 9.0425 -2.4309 1.4006
# Extrapol supcrt92
# Ref HSS95
2 Cl- + Gd+3 = GdCl2+
-llnl_gamma 4.0
log_k -0.0425
-delta_H 21.1961 kJ/mol
# deltafH -239 kcal/mol
-analytic 2.1754e2 8.0996e-2 -5.6121e3 -9.0067e1 -8.7635e1
# Range 0-350
-Vm 2.8492 -0.8272 6.0803 -2.7447 0.6305
# Extrapol supcrt92
# Ref HSS95
3 Cl- + Gd+3 = GdCl3
-llnl_gamma 3.0
log_k -0.4669
-delta_H 15.895 kJ/mol
# deltafH -280.2 kcal/mol
-analytic 4.1398e2 1.2829e-1 -1.1230e4 -1.6770e2 -1.7535e2
# Range 0-350
-Vm 6.3836 7.8028 2.6888 -3.1015 -0.03
# Extrapol supcrt92
# Ref HSS95
4 Cl- + Gd+3 = GdCl4-
-llnl_gamma 4.0
log_k -0.8913
-delta_H -1.53971 kJ/mol
# deltafH -324.3 kcal/mol
-analytic 4.7684e2 1.3157e-1 -1.3068e4 -1.9118e2 -2.0405e2
# Range 0-350
-Vm 11.1317 19.3995 -1.8761 -3.5809 1.631
# Extrapol supcrt92
# Ref HSS95
HPO4-2 + H+ + Gd+3 = GdH2PO4+2
-llnl_gamma 4.5
log_k 9.4484
-delta_H -14.9996 kJ/mol
# deltafH -476.6 kcal/mol
-analytic 1.1058e2 6.4124e-2 1.3451e2 -4.8758e1 2.0660
# Range 0-350
-Vm 1.6048 -3.8632 7.2686 -2.6192 1.4574
# Extrapol supcrt92
# Ref HSS95
HCO3- + Gd+3 = GdHCO3+2
-llnl_gamma 4.5
log_k 1.6991
-delta_H 10.0332 kJ/mol
# deltafH -326.7 kcal/mol
-analytic 4.1973e1 3.2521e-2 -2.3475e2 -1.9864e1 -3.6757
# Range 0-350
-Vm 0.6026 -6.3043 8.2153 -2.5183 1.2048
# Extrapol supcrt92
# Ref HSS95
NO3- + Gd+3 = GdNO3+2
-llnl_gamma 4.5
log_k 0.4347
-delta_H -25.8195 kJ/mol
# deltafH -219.8 kcal/mol
-analytic 2.0253e1 2.6372e-2 1.8785e3 -1.3723e1 2.9306e1
# Range 0-350
-Vm 1.3205 -4.5535 7.5323 -2.5907 1.5475
# Extrapol supcrt92
# Ref HSS95
H2O + Gd+3 = GdO+ + 2 H+
-llnl_gamma 4.0
log_k -16.337
-delta_H 113.039 kJ/mol
# deltafH -205.5 kcal/mol # OBIGT: -196.63 kcal/mol HSS95
-analytic 2.0599e2 3.2521e-2 -1.4547e4 -7.4048e1 -2.2705e2
# Range 0-350
-Vm 2.8425 -0.8409 6.0801 -2.7441 0.3539
# Extrapol supcrt92
# Ref HSS95
2 H2O + Gd+3 = GdO2- + 4 H+
-llnl_gamma 4.0
log_k -34.4333
-delta_H 283.817 kJ/mol
# deltafH -233 kcal/mol # OBIGT: -237.73 kcal/mol HSS95
-analytic 1.2067e2 6.6276e-3 -1.5531e4 -4.0448e1 -4.3587e5
# Range 0-350
-Vm 5.0344 4.5111 3.9769 -2.9654 1.0495 -1
# Extrapol supcrt92
# Ref HSS95
2 H2O + Gd+3 = GdO2H + 3 H+
-llnl_gamma 3.0
log_k -25.2707
-delta_H 224.405 kJ/mol
# deltafH -247.2 kcal/mol
-analytic 3.6324e2 4.7938e-2 -2.4275e4 -1.2988e2 -3.7889e2
# Range 0-350
-Vm 5.0117 4.4582 3.9917 -2.9632 -0.03
# Extrapol supcrt92
# Ref HSS95
H2O + Gd+3 = GdOH+2 + H+
-llnl_gamma 4.5
log_k -7.9075
-delta_H 79.9855 kJ/mol
# deltafH -213.4 kcal/mol # OBIGT: 212.9 kcal/mol HSS95
-analytic 8.3265e1 1.4153e-2 -6.8229e3 -2.9301e1 -1.0649e2
# Range 0-350
-Vm 2.7389 -1.0936 6.1786 -2.7337 1.1
# Extrapol supcrt92
# Ref HSS95
SO4-2 + Gd+3 = GdSO4+
-llnl_gamma 4.0
log_k -3.687
-delta_H 20.0832 kJ/mol
# deltafH -376.8 kcal/mol
-analytic 3.0783e2 8.6798e-2 -1.1246e4 -1.2109e2 -1.7557e2
#analytic 3.18e2 7.5e-2 -1.12e4 -1.21e2 -1.76e2
# Range 0-350
-Vm 1.4776 -4.1705 7.3822 -2.6065 0.7287
# Extrapol supcrt92
# Ref HSS95 differ by 7 log K at 0C, 3.7 log K at 300C !! flag
2 HPO4-2 + 2 H+ = H2P2O7-2 + H2O
-llnl_gamma 4.0
log_k 12.0709
-delta_H 19.7192 kJ/mol
# deltafH -544.6 kcal/mol
-analytic 1.4825e2 6.7021e-2 -2.8329e3 -5.9251e1 -4.4248e1
# Range 0-350
-Vm 9.0963 14.4299 0.076 -3.3754 2.62180
# Extrapol supcrt92
# Ref SSW+97, SH88
HPO4-2 + H+ = H2PO4-
-llnl_gamma 4.0
log_k 7.2054
-delta_H -4.20492 kJ/mol
# deltafH -309.82 kcal/mol
-analytic 8.2149e1 3.4077e-2 -1.0431e3 -3.2970e1 -1.6301e1
# Range 0-350
-Vm 6.4875 8.0594 2.5823 -3.1122 1.3003
# Extrapol supcrt92
# Ref SH88
3 H+ + 2 HPO4-2 = H3P2O7- + H2O
-llnl_gamma 4.0
log_k 14.4165
-delta_H 21.8112 kJ/mol
# deltafH -544.1 kcal/mol
-analytic 2.3157e2 1.0161e-1 -4.3723e3 -9.4050e1 -6.8295e1
# Range 0-350
-Vm 9.1292 14.5122 0.0398 -3.3788 0.8568
# Extrapol supcrt92
# Ref SSW+97, SH88
2 H+ + HPO4-2 = H3PO4
-llnl_gamma 3.0
log_k 9.3751
-delta_H 3.74468 kJ/mol
# deltafH -307.92 kcal/mol
-analytic 1.8380e2 6.7320e-2 -3.7792e3 -7.3463e1 -5.9025e1
# Range 0-350
-Vm 8.2727 12.4182 0.8691 -3.2924 -0.22
# Extrapol supcrt92
# Ref SHS89
4 H+ + 2 HPO4-2 = H4P2O7 + H2O
-llnl_gamma 3.0
log_k 15.9263
-delta_H 29.7226 kJ/mol
# deltafH -2268.6 kJ/mol
-analytic 6.9026e2 2.4309e-1 -1.6165e4 -2.7989e2 -2.7475e2
# Range 0-350
-Vm 9.2975 14.9199 -0.113 -3.3957 -0.62920
# Extrapol supcrt92, 69hel
# Ref SSW+97, WEP+82
3 H2O + Al+3 = Al(OH)3 + 3 H+
-llnl_gamma 3.0
log_k -16.4329
-delta_H 144.704 kJ/mol
# deltafH -230.73 kcal/mol
-analytic 4.2012e1 1.9980e-2 -7.7847e3 -1.5470e1 -1.2149e2
# Range 0-350
-Vm 3.5338 0.8485 5.4132 -2.8140 -0.03
# Extrapol supcrt92
# Ref SSW+97, 95pok/hel
H+ + CN- = HCN
-llnl_gamma 3.0
log_k 9.2359
-delta_H -43.5136 kJ/mol
# deltafH 25.6 kcal/mol
-analytic 1.0536e1 2.3105e-2 3.3038e3 -7.7786 5.1550e1
# Range 0-350
-Vm 8.0083 11.7705 1.1286 -3.2655 -0.1113
# Extrapol supcrt92
# Ref SM93
H+ + Cl- = HCl
-llnl_gamma 3.0
log_k -0.67
# deltafH -0 kcal/mol
-analytic 4.1893e2 1.1103e-1 -1.1784e4 -1.6697e2 -1.8400e2
# Range 0-350
-Vm 1.2547 -4.7177 7.6043 -2.5840 -0.7
# Extrapol supcrt92, ?
# Ref MS97, 87rua/sew match
H+ + CrO4-2 = HCrO4-
-llnl_gamma 4.0
log_k 6.4944
-delta_H 2.9288 kJ/mol
# deltafH -209.9 kcal/mol
-analytic 4.4944e1 3.2740e-2 1.8400e2 -1.9722e1 2.8578
# Range 0-350
-Vm 8.2211 12.2925 0.9174 -3.2871 0.923
# Extrapol supcrt92
# Ref SSW+97, SH88
NO2- + H+ = HNO2
-llnl_gamma 3.0
log_k 3.2206
-delta_H -14.782 kJ/mol
# deltafH -119.382 kJ/mol
-analytic 1.9653 -1.1603e-4 0 0 1.1569e5
# Range 0-350
-Vm 5.9151 6.659 3.1378 -3.0542 -0.1507
# Extrapol supcrt92, 69hel
# Ref SSW+97, WEP+82 match
NO3- + H+ = HNO3
-llnl_gamma 3.0
log_k -1.3025
-delta_H 16.8155 kJ/mol
# deltafH -45.41 kcal/mol
-analytic 9.9744e1 3.4866e-2 -3.0975e3 -4.0830e1 -4.8363e1
# Range 0-350
-Vm 7.1623 9.7063 1.9367 -3.1802 -0.3066
# Extrapol supcrt92
# Ref SSW+97, SHS89
2 HPO4-2 + H+ = HP2O7-3 + H2O
-llnl_gamma 4.0
log_k 5.4498
-delta_H 23.3326 kJ/mol
# deltafH -2274.99 kJ/mol
-analytic 3.9159e2 1.5438e-1 -8.7071e3 -1.6283e2 -1.3598e2
# Range 0-350
-Vm 8.3302 12.5558 0.8208 -3.2980 4.647
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, WEP+82 differ by 0 log K at 0C, 4.7 log K at 300C
SO3-2 + H+ = HSO3-
-llnl_gamma 4.0
log_k 7.2054
-delta_H 9.33032 kJ/mol
# deltafH -149.67 kcal/mol
-analytic 5.5899e1 3.3623e-2 -5.0120e2 -2.3040e1 -7.8373
# Range 0-350
-Vm 6.7014 8.5816 2.3771 -0.31338 1.1233
# Extrapol supcrt92
# Ref SH88
SO4-2 + H+ = HSO4-
-llnl_gamma 4.0
log_k 1.9791
-delta_H 20.5016 kJ/mol
# deltafH -212.5 kcal/mol
-analytic 4.9619e1 3.0368e-2 -1.1558e3 -2.1335e1 -1.8051e1
# Range 0-350
-Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 # APP14
# Extrapol supcrt92
# Ref SH88
SiO2 + H2O = HSiO3- + H+
-llnl_gamma 4.0
log_k -9.9525
-delta_H 25.991 kJ/mol
# deltafH -271.88 kcal/mol
-analytic 6.4211e1 -2.4872e-2 -1.2707e4 -1.4681e1 1.0853e6
# Range 0-350
-Vm 2.9735 -0.5158 5.9467 -2.7575 1.5511
# Extrapol supcrt92
# Ref SSH97
2 CH3COOH + K+ = K(CH3COO)2- + 2 H+
-llnl_gamma 4.0
log_k -10.2914
-delta_H -1.79912 kJ/mol
# deltafH -292.9 kcal/mol
-analytic -2.3036e2 -4.6369e-2 7.0305e3 8.4997e1 1.0977e2
# Range 0-350
-Vm 17.8481 35.7984 -8.3193 -4.2588 0.7097
# Extrapol supcrt92
# Ref SK93
K+ + CH3COOH = KCH3COO + H+
-llnl_gamma 3.0
log_k -5.0211
-delta_H 4.8116 kJ/mol
# deltafH -175.22 kcal/mol
-analytic -2.6676e-1 -3.2675e-3 -1.7143e3 -7.1907e-3 1.7726e5
# Range 0-350
-Vm 17.8481 35.7984 -8.3193 -4.2588 0.7097
# Extrapol supcrt92
# Ref SK93
K+ + Cl- = KCl
-llnl_gamma 3.0
log_k -1.4946
-delta_H 14.1963 kJ/mol
# deltafH -96.81 kcal/mol
-analytic 1.3650e2 3.8405e-2 -4.4014e3 -5.4421e1 -6.8721e1
# Range 0-350
-Vm 6.9932 9.297 2.0889 -3.1633 -0.038
# Extrapol supcrt92
# Ref SSH97
SO4-2 + K+ + H+ = KHSO4
-llnl_gamma 3.0
log_k 0.8136
-delta_H 29.8319 kJ/mol
# deltafH -270.54 kcal/mol
-analytic 1.2620e2 5.7349e-2 -3.3670e3 -5.3003e1 -5.2576e1
# Range 0-350
-Vm 9.1226 14.4964 0.0453 -3.3782 -0.001
# Extrapol supcrt92
# Ref SSH97
SO4-2 + K+ = KSO4-
-llnl_gamma 4.0
log_k 0.8796
-delta_H 2.88696 kJ/mol
# deltafH -276.98 kcal/mol
-analytic 9.9073e1 3.7817e-2 -2.1628e3 -4.1297e1 -3.3779e1
# Range 0-350
-Vm 6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # APP14
# Extrapol supcrt92
# Ref SSH97
2 CH3COOH + Li+ = Li(CH3COO)2- + 2 H+
-llnl_gamma 4.0
log_k -9.2674
-delta_H -24.7609 kJ/mol
# deltafH -304.67 kcal/mol
-analytic -3.3702e2 -6.0849e-2 1.1952e4 1.2359e2 1.8659e2
# Range 0-350
-Vm 16.3412 32.1211 -6.8785 -4.1068 1.2422
# Extrapol supcrt92
# Ref SK93
Li+ + CH3COOH = LiCH3COO + H+
-llnl_gamma 3.0
log_k -4.4589
-delta_H -6.64419 kJ/mol
# deltafH -184.24 kcal/mol
-analytic -3.8391 -7.3938e-4 -1.0829e3 3.4134e-1 2.1318e5
# Range 0-350
-Vm 8.388 12.6976 0.7639 -3.3038 -0.03
# Extrapol supcrt92
# Ref SK93
Li+ + Cl- = LiCl
-llnl_gamma 3.0
log_k -1.5115
-delta_H 3.36812 kJ/mol
# deltafH -105.68 kcal/mol
-analytic 1.2484e2 4.1941e-2 -3.2439e3 -5.1708e1 -5.0655e1
# Range 0-350
-Vm 5.5837 5.8554 3.4416 -3.021 -0.038
# Extrapol supcrt92
# Ref SSH97
2 CH3COOH + Mg+2 = Mg(CH3COO)2 + 2 H+
-llnl_gamma 3.0
log_k -7.473
-delta_H -23.8195 kJ/mol
# deltafH -349.26 kcal/mol
-analytic -4.3954e1 -3.1842e-4 -1.2033e3 1.3556e1 6.3058e5
# Range 0-350
-Vm 12.3982 22.4898 -3.0853 -3.7086 -0.03
# Extrapol supcrt92
# Ref SK93
Mg+2 + CH3COOH = MgCH3COO+ + H+
-llnl_gamma 4.0
log_k -3.4781
-delta_H -8.42239 kJ/mol
# deltafH -229.48 kcal/mol
-analytic -2.3548e1 -1.6071e-3 -4.2228e2 7.7009 2.5981e5
# Range 0-350
-Vm 5.4981 5.6424 3.5341 -3.0122 0.7483
# Extrapol supcrt92
# Ref SK93
Mg+2 + Cl- = MgCl+
-llnl_gamma 4.0
log_k -0.1349
-delta_H -0.58576 kJ/mol
# deltafH -151.44 kcal/mol
-analytic 4.3363e1 3.2858e-2 1.1878e2 -2.1688e1 1.8403
# Range 0-350
-Vm 2.223 -2.3505 6.6669 -2.6818 0.84490
# Extrapol supcrt92
# Ref SSH97
SO4-2 + Mg+2 = MgSO4
-llnl_gamma 3.0
log_k 2.4117
-delta_H 19.6051 kJ/mol
# deltafH -1355.96 kJ/mol
-analytic 1.7994e2 6.4715e-2 -4.7314e3 -7.3123e1 -8.0408e1
# Range 0-350
-Vm 2.4 -0.97 6.1 -2.74 # APP14
# Extrapol supcrt92, 69hel
# Ref MS97, 82mar/smi match
2 CH3COOH + Mn+2 = Mn(CH3COO)2 + 2 H+
-llnl_gamma 3.0
log_k -7.4547
-delta_H -11.4893 kJ/mol
# deltafH -287.67 kcal/mol
-analytic -9.0558e-1 5.9656e-3 -4.3531e3 -1.1063 8.0323e5
# Range 0-350
-Vm 13.1542 24.3405 -3.8236 -3.7851 -0.03
# Extrapol supcrt92
# Ref SK93
3 CH3COOH + Mn+2 = Mn(CH3COO)3- + 3 H+
-llnl_gamma 4.0
log_k -11.8747
-delta_H -30.3591 kJ/mol
# deltafH -408.28 kcal/mol
-analytic -3.8531 -9.9140e-3 -1.2065e4 5.1424 2.0175e6
# Range 0-350
-Vm 21.6217 45.0124 -11.9409 -4.6397 1.15360
# Extrapol supcrt92
# Ref SK93
Mn+2 + CH3COOH = MnCH3COO+ + H+
-llnl_gamma 4.0
log_k -3.5404
-delta_H -3.07942 kJ/mol
# deltafH -169.56 kcal/mol
-analytic -1.4061e1 1.8149e-3 -8.6438e2 4.0354 2.5831e5
# Range 0-350
-Vm 6.0776 7.057 2.9786 -3.0706 0.4555
# Extrapol supcrt92
# Ref SK93
Mn+2 + Cl- = MnCl+
-llnl_gamma 4.0
log_k 0.3013
-delta_H 18.3134 kJ/mol
# deltafH -88.28 kcal/mol
-analytic 8.7072e1 4.0361e-2 -2.1786e3 -3.6966e1 -3.4022e1
# Range 0-350
-Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 # APP14
# Extrapol supcrt92
# Ref SSH97
1.5 H2O + 1.25 O2 + Mn+2 = MnO4- + 3 H+
-llnl_gamma 3.5
log_k -20.2963
-delta_H 123.112 kJ/mol
# deltafH -129.4 kcal/mol
-analytic 1.8544e1 -1.7618e-2 -6.7332e3 -3.3193 -2.4924e5
# Range 0-350
-Vm 7.8248 11.3277 1.2912 -3.2472 0.9248
# Extrapol supcrt92
# Ref SSW+97, SH88
SO4-2 + Mn+2 = MnSO4
-llnl_gamma 3.0
log_k 2.3529
-delta_H 14.1168 kJ/mol
# deltafH -266.75 kcal/mol
-analytic 2.9448e2 8.5294e-2 -8.1366e3 -1.1729e2 -1.2705e2
# Range 0-350
-Vm -1.31 -1.83 62.3 -2.7 # APP14
# Extrapol supcrt92
# Ref SSH97
2 CH3COOH + NH3 = NH4(CH3COO)2- + H+
-llnl_gamma 4.0
log_k -0.1928
-delta_H -56.735 kJ/mol
# deltafH -265.2 kcal/mol
-analytic 3.7137e1 -1.2242e-2 -8.4764e3 -8.4308 1.3883e6
# Range 0-350
-Vm 19.3685 39.509 -9.7736 -4.4122 0.6495
# Extrapol supcrt92
# Ref SK93
NH3 + H+ = NH4+
-llnl_gamma 2.5
log_k 9.2410
-delta_H -51.9234 kJ/mol
# deltafH -31.85 kcal/mol
-analytic -1.4527e1 -5.0518e-3 3.0447e3 6.0865 4.7515e1
# Range 0-350
-Vm 3.8763 2.3448 8.5605 -2.8759 0.1502
# Extrapol supcrt92
# Ref SH88
NH3 + CH3COOH = NH4CH3COO
-llnl_gamma 3.0
log_k 4.6964
-delta_H -48.911 kJ/mol
# deltafH -147.23 kcal/mol
-analytic 1.4104e1 -4.3664e-3 -1.0746e3 -3.6999 4.1428e5
# Range 0-350
-Vm 11.2849 19.7719 -2.0187 -3.5963 -0.03
# Extrapol supcrt92
# Ref SK93
2 CH3COOH + Na+ = Na(CH3COO)2- + 2 H+
-llnl_gamma 4.0
log_k -9.9989
-delta_H -11.5771 kJ/mol
# deltafH -292.4 kcal/mol
-analytic -2.9232e2 -5.5708e-2 9.6601e3 1.0772e2 1.5082e2
# Range 0-350
-Vm 16.2062 31.7884 -6.7416 -4.0930 0.9633
# Extrapol supcrt92
# Ref SK93
Na+ + CH3COOH = NaCH3COO + H+
-llnl_gamma 3.0
log_k -4.8606
-delta_H -0.029288 kJ/mol
# deltafH -173.54 kcal/mol
-analytic 6.4833 -1.8739e-3 -2.0902e3 -2.6121 2.3990e5
# Range 0-350
-Vm 8.3514 12.6125 0.7884 -3.3003 -0.03
# Extrapol supcrt92
# Ref SK93
Na+ + Cl- = NaCl
-llnl_gamma 3.0
log_k -0.777
-delta_H 5.21326 kJ/mol
# deltafH -96.12 kcal/mol
-analytic 1.1398e2 3.6386e-2 -3.0847e3 -4.6571e1 -4.8167e1
# Range 0-350
-Vm 5.0364 4.5189 3.9669 -2.9658 -0.038
# Extrapol supcrt92
# Ref SSH97
SiO2 + Na+ + H2O = NaHSiO3 + H+
-llnl_gamma 3.0
log_k -8.304
-delta_H 11.6524 kJ/mol
# deltafH -332.74 kcal/mol
-analytic 3.6045e1 -9.0411e-3 -6.6605e3 -1.0447e1 5.8415e5
# Range 0-350
-Vm 3.4928 0.75 5.4483 -2.8100 -0.038
# Extrapol supcrt92
# Ref SSH97
Na+ + H2O = NaOH + H+
-llnl_gamma 3.0
log_k -14.7948
-delta_H 53.6514 kJ/mol
# deltafH -112.927 kcal/mol
-analytic 8.7326e1 2.3555e-2 -5.4770e3 -3.6678e1 -8.5489e1
# Range 0-350
-Vm 2.2338 -2.3287 6.6683 -2.6826 -0.03
# Extrapol supcrt92
# Ref SSW+97, 95pok/hel match
2 CH3COOH + Ni+2 = Ni(CH3COO)2 + 2 H+
-llnl_gamma 3.0
log_k -7.1908
-delta_H -25.8571 kJ/mol
# deltafH -251.28 kcal/mol
-analytic -2.9660e1 1.0643e-3 -1.0060e3 7.9358 5.2562e5
# Range 0-350
-Vm 11.1327 19.4031 -1.8801 -3.5810 -0.03
# Extrapol supcrt92
# Ref SK93
3 CH3COOH + Ni+2 = Ni(CH3COO)3- + 3 H+
-llnl_gamma 4.0
log_k -11.3543
-delta_H -53.6807 kJ/mol
# deltafH -374.03 kcal/mol
-analytic 5.0850e1 -8.2435e-3 -1.3049e4 -1.5410e1 1.9704e6
# Range 0-350
-Vm 19.5212 39.8827 -9.9226 -4.4277 0.1603
# Extrapol supcrt92
# Ref SK93
Ni+2 + CH3COOH = NiCH3COO+ + H+
-llnl_gamma 4.0
log_k -3.3278
-delta_H -10.2508 kJ/mol
# deltafH -131.45 kcal/mol
-analytic -3.3110 1.6895e-3 -1.0556e3 2.7168e-2 2.6350e5
# Range 0-350
-Vm 4.3556 2.8512 4.6343 -2.8968 0.7287
# Extrapol supcrt92
# Ref SK93
Ni+2 + Cl- = NiCl+
-llnl_gamma 4.0
log_k -0.9962
-delta_H 5.99567 kJ/mol
# deltafH -51.4 kcal/mol
-analytic 9.5370e1 3.8521e-2 -2.1746e3 -4.0629e1 -3.3961e1
# Range 0-350
-Vm 1.1319 -5.0147 7.714 -2.5716 0.8111
# Extrapol supcrt92
# Ref SSH97
H2O = OH- + H+
-llnl_gamma 3.5
log_k -13.9951
-delta_H 55.8146 kJ/mol
# deltafH -54.977 kcal/mol
-analytic -6.7506e1 -3.0619e-2 -1.9901e3 2.8004e1 -3.1033e1
# Range 0-350
-Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # APP14
# Extrapol supcrt92
# Ref SH88
2 HPO4-2 = P2O7-4 + H2O
-llnl_gamma 4.0
log_k -3.7463
-delta_H 27.2256 kJ/mol
# deltafH -2271.1 kJ/mol
-analytic 4.0885e2 1.3243e-1 -1.1373e4 -1.6727e2 -1.7758e2
# Range 0-350
-Vm 7.0687 9.4773 2.0273 -3.1707 6.9069
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, WEP+82 differ by 0.1 log K at 0C, 7 log K at 350C !! flag
HPO4-2 = PO4-3 + H+
-llnl_gamma 4.0
log_k -12.3218
-delta_H 14.7068 kJ/mol
# deltafH -305.3 kcal/mol
-analytic -7.6170e1 -3.3574e-2 1.3405e2 2.9658e1 2.1140
# Range 0-350
-Vm -0.5258 -9.0576 9.2927 -2.4045 5.61140
# Extrapol supcrt92
# Ref SSW+97, SH88
2 H+ + 2 SO3-2 = S2O5-2 + H2O
-llnl_gamma 4.0
log_k 9.5934
# deltafH -0 kcal/mol
-analytic 0.12262e3 0.62883e-1 -0.18005e4 -0.50798e2 -0.28132e2
# Range 0-350
-Vm 7.3618 10.1945 1.7414 -3.2003 2.8343 # SSW+97
# Extrapol supcrt92
# Ref SSW+97, SH88
2 H+ + SO3-2 = SO2 + H2O
-llnl_gamma 3.0
log_k 9.0656
-delta_H 26.7316 kJ/mol
# deltafH -77.194 kcal/mol
-analytic 9.4048e1 6.2127e-2 -1.1072e3 -4.0310e1 -1.7305e1
# Range 0-350
-Vm 6.9502 9.189 2.1383 -3.1589 -0.0559
# Extrapol supcrt92
# Ref SHS89
2 CH3COOH + Sc+3 = Sc(CH3COO)2+ + 2 H+
-llnl_gamma 4.0
log_k -3.7237
-delta_H -43.1789 kJ/mol
# deltafH -389.32 kcal/mol
-analytic -4.1862e1 -3.9443e-5 2.1444e2 1.2616e1 5.5442e5
# Range 0-350
-Vm 9.2794 14.8737 -0.0899 -3.3938 0.9706
# Extrapol supcrt92
# Ref SK93
3 CH3COOH + Sc+3 = Sc(CH3COO)3 + 3 H+
-llnl_gamma 3.0
log_k -6.6777
-delta_H -70.0402 kJ/mol
# deltafH -511.84 kcal/mol
-analytic -5.2525e1 1.6181e-3 7.5022e2 1.3988e1 7.3540e5
# Range 0-350
-Vm 16.5277 32.5748 -7.0539 -4.1255 -0.03
# Extrapol supcrt92
# Ref SK93
Sc+3 + CH3COOH = ScCH3COO+2 + H+
-llnl_gamma 4.5
log_k -1.4294
-delta_H -21.7568 kJ/mol
# deltafH -268.1 kcal/mol
-analytic -2.3400e1 1.3144e-4 1.1125e2 7.3527 3.0025e5
# Range 0-350
-Vm 2.7175 -1.1437 6.1937 -2.7316 1.7013
# Extrapol supcrt92
# Ref SK93
2 CH3COOH + Sm+3 = Sm(CH3COO)2+ + 2 H+
-llnl_gamma 4.0
log_k -4.7132
-delta_H -25.5224 kJ/mol
# deltafH -403.5 kcal/mol
-analytic -1.4192e1 2.1732e-3 -1.0267e3 2.9516 4.4389e5
# Range 0-350
-Vm 9.159 14.5839 0.0138 -3.3818 0.6644
# Extrapol supcrt92
# Ref SK93
3 CH3COOH + Sm+3 = Sm(CH3COO)3 + 3 H+
-llnl_gamma 3.0
log_k -7.8798
-delta_H -43.5554 kJ/mol
# deltafH -523.91 kcal/mol
-analytic -2.0765e1 1.1047e-3 -5.1181e2 3.4797 5.0618e5
# Range 0-350
-Vm 16.5088 32.5307 -7.0412 -4.1237 -0.03
# Extrapol supcrt92
# Ref SK93
Sm+3 + CH3COOH = SmCH3COO+2 + H+
-llnl_gamma 4.5
log_k -1.9205
-delta_H -13.598 kJ/mol
# deltafH -284.55 kcal/mol
-analytic -1.1734e1 1.0889e-3 -5.1061e2 3.3317 2.6395e5
# Range 0-350
-Vm 2.6264 -1.3667 6.2827 -2.7224 1.4769
# Extrapol supcrt92
# Ref SK93
Sm+3 + HCO3- = SmCO3+ + H+
-llnl_gamma 4.0
log_k -2.479
-delta_H 89.1108 kJ/mol
# deltafH -308.8 kcal/mol # OBIGT: -331.34 kcal/mol HSS95
-analytic 2.3486e2 5.3703e-2 -7.0193e3 -9.2863e1 -1.0960e2
# Range 0-350
-Vm -1.0455 -10.3293 9.798 -2.3519 1.1907
# Extrapol supcrt92
# Ref HSS95
Sm+3 + Cl- = SmCl+2
-llnl_gamma 4.5
log_k 0.3086
-delta_H 14.3637 kJ/mol
# deltafH -201.7 kcal/mol
-analytic 9.4972e1 3.9428e-2 -2.4198e3 -3.9718e1 -3.7787e1
# Range 0-350
-Vm -0.5006 -8.9988 9.2743 -2.4069 1.4192
# Extrapol supcrt92
# Ref HSS95
2 Cl- + Sm+3 = SmCl2+
-llnl_gamma 4.0
log_k -0.0425
-delta_H 19.9409 kJ/mol
# deltafH -240.3 kcal/mol
-analytic 2.5872e2 8.4154e-2 -7.2061e3 -1.0493e2 -1.1252e2
# Range 0-350
-Vm 2.5888 -1.4617 6.3276 -2.7185 0.6644
# Extrapol supcrt92
# Ref HSS95
3 Cl- + Sm+3 = SmCl3
-llnl_gamma 3.0
log_k -0.3936
-delta_H 13.803 kJ/mol
# deltafH -281.7 kcal/mol
-analytic 4.9535e2 1.3520e-1 -1.4325e4 -1.9720e2 -2.2367e2
# Range 0-350
-Vm 6.0808 7.0673 2.9692 -3.0711 -0.03
# Extrapol supcrt92
# Ref HSS95
4 Cl- + Sm+3 = SmCl4-
-llnl_gamma 4.0
log_k -0.818
-delta_H -5.30531 kJ/mol
# deltafH -326.2 kcal/mol
-analytic 6.0562e2 1.4212e-1 -1.7982e4 -2.3782e2 -2.8077e2
# Range 0-350
-Vm 10.8148 18.6261 -1.5732 -3.5489 1.6917
# Extrapol supcrt92
# Ref HSS95
Sm+3 + HPO4-2 + H+ = SmH2PO4+2
-llnl_gamma 4.5
log_k 9.4484
-delta_H -15.8364 kJ/mol
# deltafH -477.8 kcal/mol
-analytic 1.2451e2 6.4959e-2 -3.9576e2 -5.3772e1 -6.2124
# Range 0-350
-Vm 1.3708 -4.4295 7.4801 -2.5958 1.4867
# Extrapol supcrt92
# Ref HSS95
Sm+3 + HCO3- = SmHCO3+2
-llnl_gamma 4.5
log_k 1.7724
-delta_H 9.19643 kJ/mol
# deltafH -327.9 kcal/mol
-analytic 5.5520e1 3.3265e-2 -7.3142e2 -2.4727e1 -1.1430e1
# Range 0-350
-Vm 0.3694 -6.8727 8.4365 -2.4948 1.2366
# Extrapol supcrt92
# Ref HSS95
Sm+3 + NO3- = SmNO3+2
-llnl_gamma 4.5
log_k 0.8012
-delta_H -29.1667 kJ/mol
# deltafH -221.6 kcal/mol
-analytic 3.3782e1 2.7125e-2 1.5091e3 -1.8632e1 2.3537e1
# Range 0-350
-Vm 1.0908 -5.1124 7.7478 -2.5676 1.5897
# Extrapol supcrt92
# Ref HSS95
Sm+3 + H2O = SmO+ + 2 H+
-llnl_gamma 4.0
log_k -16.4837
-delta_H 113.039 kJ/mol
# deltafH -206.5 kcal/mol # OBIGT: -197.63 kcal/mol HSS95
-analytic 1.8554e2 3.0198e-2 -1.3791e4 -6.6588e1 -2.1526e2
# Range 0-350
-Vm 2.8115 -0.9157 6.1076 -2.741 0.3837
# Extrapol supcrt92
# Ref HSS95
2 H2O + Sm+3 = SmO2- + 4 H+
-llnl_gamma 4.0
log_k -35.0197
-delta_H 285.909 kJ/mol
# deltafH -233.5 kcal/mol # OBIGT: -238.22 kcal/mol HSS95
-analytic 1.3508e1 -8.3384e-3 -1.0325e4 -1.5506 -6.7392e5
# Range 0-350
-Vm 4.9642 4.3393 4.0456 -2.9583 1.0848
# Extrapol supcrt92
# Ref HSS95
2 H2O + Sm+3 = SmO2H + 3 H+
-llnl_gamma 3.0
log_k -25.9304
-delta_H 226.497 kJ/mol
# deltafH -247.7 kcal/mol
-analytic 3.6882e2 5.3761e-2 -2.4317e4 -1.3305e2 -3.7956e2
# Range 0-350
-Vm 4.9296 4.2552 4.0768 -2.9548 -0.03
# Extrapol supcrt92
# Ref HSS95
Sm+3 + H2O = SmOH+2 + H+
-llnl_gamma 4.5
log_k -7.9808
-delta_H 79.1487 kJ/mol
# deltafH -214.6 kcal/mol # OBIGT: -213.97 kcal/mol HSS95
-analytic 6.3793e1 1.1977e-2 -6.0852e3 -2.2198e1 -9.4972e1
# Range 0-350
-Vm 2.7076 -1.1676 6.2027 -2.7306 1.1289
# Extrapol supcrt92
# Ref HSS95
Sm+3 + SO4-2 = SmSO4+
-llnl_gamma 4.0
log_k 3.6430
-delta_H 20.0832 kJ/mol
# deltafH -377.8 kcal/mol
-analytic 3.0597e2 8.6258e-2 -9.0231e3 -1.2032e2 -1.4089e2
# Range 0-350
-Vm -1.3885 -4.3882 7.4678 -2.5975 0.7483
# Extrapol supcrt92
# Ref HSS95
UO2+2 + H2O = UO2OH+ + H+
-llnl_gamma 4.0
log_k -5.2073
-delta_H 43.1813 kJ/mol
# deltafH -1261.66 kJ/mol
-analytic 3.4387e1 6.0811e-3 -3.3068e3 -1.2252e1 -5.1609e1
# Range 0-350
-Vm 4.764 3.8529 4.2318 -2.9382 0.4925 # SSB97
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, 92gre/fug match
2 CH3COOH + Zn+2 = Zn(CH3COO)2 + 2 H+
-llnl_gamma 3.0
log_k -6.062
-delta_H -11.0458 kJ/mol
# deltafH -271.5 kcal/mol
-analytic -2.2038e1 2.6133e-3 -2.7652e3 6.8501 6.7086e5
# Range 0-350
-Vm 11.7443 20.8978 -2.4707 -3.6429 -0.038
# Extrapol supcrt92
# Ref SSH97, SK93
3 CH3COOH + Zn+2 = Zn(CH3COO)3- + 3 H+
-llnl_gamma 4.0
log_k -10.0715
-delta_H 25.355 kJ/mol
# deltafH -378.9 kcal/mol
-analytic 3.5104e1 -6.1568e-3 -1.3379e4 -8.7697 2.0670e6
# Range 0-350
-Vm 20.0332 41.1373 -10.4257 -4.4796 1.2513
# Extrapol supcrt92
# Ref SSH97, SK93
Zn+2 + CH3COOH = ZnCH3COO+ + H+
-llnl_gamma 4.0
log_k -3.1519
-delta_H -9.87424 kJ/mol
# deltafH -155.12 kcal/mol
-analytic -7.9367 2.8564e-3 -1.4514e3 2.5010 2.3343e5
# Range 0-350
-Vm 4.8484 4.06 4.1473 -2.9468 0.41
# Extrapol supcrt92
# Ref SSH97, SK93
Zn+2 + Cl- = ZnCl+
-llnl_gamma 4.0
log_k 0.1986
-delta_H 43.317 kJ/mol
# deltafH -66.24 kcal/mol
-analytic 1.1235e2 4.4461e-2 -4.1662e3 -4.5023e1 -6.5042e1
# Range 0-350
-Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 # APP14
# Extrapol supcrt92
# Ref SSH97
2 Cl- + Zn+2 = ZnCl2
-llnl_gamma 3.0
log_k 0.2507
-delta_H 31.1541 kJ/mol
# deltafH -109.08 kcal/mol
-analytic 1.7824e2 7.5733e-2 -4.6251e3 -7.4770e1 -7.2224e1
# Range 0-350
-Vm -10.1 4.57 241 -2.97 -1e-3 # APP14
# Extrapol supcrt92
# Ref SSH97
3 Cl- + Zn+2 = ZnCl3-
-llnl_gamma 4.0
log_k -0.0198
-delta_H 22.5894 kJ/mol
# deltafH -151.06 kcal/mol
-analytic 1.3889e2 7.4712e-2 -2.1527e3 -6.2200e1 -3.3633e1
# Range 0-350
-Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 # APP14
# Extrapol supcrt92
# Ref SSH97
4 Cl- + Zn+2 = ZnCl4-2
-llnl_gamma 4.0
log_k 0.8605
-delta_H 4.98733 kJ/mol
# deltafH -195.2 kcal/mol
-analytic 8.4294e1 7.0021e-2 3.9150e2 -4.2664e1 6.0834
# Range 0-300
-Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 # APP14
# Extrapol supcrt92
# Ref SSH97?
Zn+2 + H2O = ZnOH+ + H+
-llnl_gamma 4.0
log_k -8.96
# deltafH -0 kcal/mol
-analytic -7.8600e-1 -2.9499e-4 -2.8673e3 6.1892e-1 -4.2576e1
# Range 25-300
-Vm 1.1499 -4.9677 7.6896 -2.5735 0.326
# Extrapol supcrt92, ?
# Ref SSW+97, 87bou/bar differ by 0.8 log K at 0C, 2.7 log K at 300C
Zn+2 + SO4-2 = ZnSO4
-llnl_gamma 3.0
log_k 2.3062
-delta_H 15.277 kJ/mol
# deltafH -1047.71 kJ/mol
-analytic 1.3640e2 5.1256e-2 -3.4422e3 -5.5695e1 -5.8501e1
# Range 0-200
-Vm 2.51 0 18.8 # APP14
# Extrapol 69hel
# Ref WEP+82
#---------------------------
# carbfix.dat additions and changes
#---------------------------
HS- + H+ = H2S
-llnl_gamma 3.0
log_k 6.97791 # SS97
-analytic -782.43945 -0.361261 20565.7315 328.67496 0 1.6722e-4 # SS97
-Vm 7.81 2.96 -0.46 # phreeqc.dat
2 H2O + Al+3 = Al(OH)2+ + 2 H+
-llnl_gamma 4.0
log_k -10.5945 # llnl.dat
-analytic 4.4036e+001 2.0168e-002 -5.5455e+003 -1.6987e+001 -8.6545e+001 # llnl.dat
-Vm 2.1705 -2.4811 6.7241 -2.6763 0.95700 0 0 0 0 0 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
Al+3 + SiO2 + 2 H2O = AlH3SiO4+2 + H+
-llnl_gamma 4.5
log_k -2.38 # P+96
-analytic 5.241793953846094 0.005624769230769303 -2772.442855034987 0 0 0 # P+96
-Vm 0.16 -7.23 8.61 -2.4800 0.88000 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
SO4-2 + Al+3 = AlSO4+
-llnl_gamma 4.0
log_k 3.17527 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -6034.286233487146 -2.009118445366823 225586.09598339273 2388.3098402377414 -8.473342720127227e6 0.000736431615071334 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 1.833 -3.3057 7.0494 -2.6423 2.4143 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
4 H2O + Na+ + Al+3 = NaAl(OH)4 + 4 H+
-llnl_gamma 3.0
log_k -22.9 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -319.6003434647659 -0.1452549158200939 2048.487394301387 134.79387929123214 -579779.0987586592 0.00006885771169878286 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 9.1267 14.3411 0.1121 -3.3719 0 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
Mg+2 + CO3-2 = MgCO3
-llnl_gamma 3.0
log_k 3.01 # SBS14
-analytic 5.5093 -0.00017143 -734.208 0 0 0 # SBS14
-Vm -0.7355 -9.5745 9.5062 -2.3831 -0.038 # SSH97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
Mg+2 + HCO3- = MgHCO3+
-llnl_gamma 4.0
log_k 1.10 # SBS14
-analytic -8.8935 0.01694 1474.786 0 0 0 # SBS14
-Vm 3.271 0.206 5.669 -2.7880 0.59900 # SK95 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
Na+ + CO3-2 = NaCO3-
-llnl_gamma 4.0
log_k 1.01 # SBS13
-analytic 4.1659 0 -941.150 0 0 0 # SBS13
-Vm 7.642732 2.993503 2.328077 -2.902751 1.507948 # DEW17 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
Na+ + HCO3- = NaHCO3
-llnl_gamma 3.0
log_k -0.18 # SBS13
-analytic 1.8528 0 -606.240 0 0 0 # SBS13
-Vm 0.431 # APP14
HCO3- + Ca+2 = CaHCO3+
-llnl_gamma 4.0
log_k 1.0467 # llnl.dat
-analytic 5.5985e+001 3.4639e-002 -3.6972e+002 -2.5864e+001 -5.7859e+000 # llnl.dat
-Vm 3.706 1.267 5.252 -2.8310 0.30800 # SK95 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
Na+ + SO4-2 = NaSO4-
-llnl_gamma 4.0
log_k 0.702779 # MS97 + CHNOSZ/OBIGT/SUPCRTBL - D08
-analytic -1515.4130255698833 -0.5496881710640973 53009.74446438346 607.5403646933713 -1.7958467164664706e6 0.00021478523226344507 # MS97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 1e-5 16.4 -0.0678 -1.05 4.14 0 6.86 0 0.0242 0.53 # APP14
Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+
-llnl_gamma 4.0
log_k -5.6502 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -311.3248470052558 -0.1252808696431922 9665.364708433648 127.49811415837463 -849396.8730633351 0.00005263379396466626 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm -3.7118 -16.8408 12.3595 -2.0827 0.7191 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
Fe+3 + 3 H2O = Fe(OH)3 + 3 H+
-llnl_gamma 3.0
log_k -12.0185 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -741.3725966104283 -0.26505708328056 26205.378230673232 296.5340355414264 -1.972081032472368e6 0.00010032479998977653 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 2.7401 -1.0905 6.1776 -2.7338 -0.03 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
Fe+3 + 4 H2O = Fe(OH)4- + 4 H+
-llnl_gamma 4.0
log_k -21.6225 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic 1533.5014901840032 0.45075510400897445 -69859.23735739749 -593.4694075764281 2.3641904800567343e6 -0.00014964010950998835 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 2.3837 -1.9602 6.5182 -2.6979 1.4662 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
2 H2O + Fe+2 = Fe(OH)2 + 2 H+
-llnl_gamma 3.0
log_k -20.4049 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -325.1339790725869 -0.1345716716871417 5315.653600095374 132.16984714439332 -459607.68923879805 0.000057906348553908315 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm -0.5029 -9.0053 9.2791 -2.4066 -0.03 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
3 H2O + Fe+2 = Fe(OH)3- + 3 H+
-llnl_gamma 4.0
log_k -29.208 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic 1906.044327275795 0.5662477247894362 -88119.68431429783 -741.1535184277503 3.7592690582787376e6 -0.0001898657106678743 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 0.6272 -6.244 8.1905 -2.5208 1.8564 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
H+ + ClO- = HClO
-llnl_gamma 3.0
log_k 7.55236 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -2041.6086043936152 -0.6683042462929405 80422.12116400951 805.7772200117705 -3.2667035060825506e6 0.00024280864184851264 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 5.5927 5.8751 3.4387 -3.0218 -0.1734 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
H+ + ClO2- = HClO2
-llnl_gamma 3.0
log_k 1.98189 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -2249.8186120868168 -0.7355468012526403 86690.01133768198 887.6588357902062 -3.5397309172713878e6 0.00026672471518723433 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 7.6706 10.9455 1.4527 -3.2314 -0.3415 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
H+ + S2O3-- = HS2O3-
-llnl_gamma 4.0
log_k 1.68836 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -1611.0948316547294 -0.5495686401519247 59194.43018784251 640.1240524484979 -2.166923306383505e6 0.00020844502892650532 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 6.1964 7.351 2.8549 -3.0828 1.1676 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
K+ + H2O = KOH + H+
-llnl_gamma 3.0
log_k -14.4386 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -477.55011247018905 -0.1442523288404146 18222.588641689916 183.69951482387626 -1.2139398662316576e6 0.0000461802984447927 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 3.7938 1.4839 5.1619 -2.8402 -0.03 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
#---------------------------
# 66 other aqueous species
#---------------------------
H2O + Ba+2 + B(OH)3 = BaB(OH)4+ + H+
-llnl_gamma 4.0
log_k -7.8012
-delta_H 0 # Not possible to calculate enthalpy of reaction BaB(OH)4+
# Enthalpy of formation: -0 kcal/mol
HCO3- + Ba+2 = BaCO3 + H+
-llnl_gamma 3.0
log_k -7.6834
-delta_H 31.5808 kJ/mol # Calculated enthalpy of reaction BaCO3
# Enthalpy of formation: -285.85 kcal/mol
-analytic 2.1878e+002 5.2368e-002 -8.2472e+003 -8.6644e+001 -1.2875e+002
# -Range: 0-300
Cl- + Ba+2 = BaCl+
-llnl_gamma 4.0
log_k -0.4977
-delta_H 11.142 kJ/mol # Calculated enthalpy of reaction BaCl+
# Enthalpy of formation: -165.77 kcal/mol
-analytic 1.1016e+002 4.2325e-002 -2.8039e+003 -4.6010e+001 -4.3785e+001
# -Range: 0-300
F- + Ba+2 = BaF+
-llnl_gamma 4.0
log_k -0.1833
-delta_H 8.95376 kJ/mol # Calculated enthalpy of reaction BaF+
# Enthalpy of formation: -206.51 kcal/mol
-analytic 1.0349e+002 4.0336e-002 -2.5195e+003 -4.3334e+001 -3.9346e+001
# -Range: 0-300
NO3- + Ba+2 = BaNO3+
-llnl_gamma 4.0
log_k +0.9
-delta_H 0 # Not possible to calculate enthalpy of reaction BaNO3+
# Enthalpy of formation: -0 kcal/mol
H2O + Ba+2 = BaOH+ + H+
-llnl_gamma 4.0
log_k -13.47
-delta_H 0 # Not possible to calculate enthalpy of reaction BaOH+
# Enthalpy of formation: -0 kcal/mol
Ce+3 + 0.5 H2O = Ce+2 + H+ +0.25 O2
-llnl_gamma 4.5
log_k -83.6754
-delta_H 0 # Not possible to calculate enthalpy of reaction Ce+2
# Enthalpy of formation: -0 kcal/mol
H+ + Ce+3 + 0.25 O2 = Ce+4 +0.5 H2O
-llnl_gamma 5.5
log_k -7.9154
-delta_H 0 # Not possible to ca
2.0 HCO3- + Ce+3 = Ce(CO3)2- +2.0 H+
-llnl_gamma 4.0
log_k -8.1576
-delta_H 0 # Not possible to calculate enthalpy of reaction Ce(CO3)2-
# Enthalpy of formation: -0 kcal/mol
2.0 HPO4-2 + Ce+3 = Ce(HPO4)2-
-llnl_gamma 4.0
log_k +8.7000
-delta_H 0 # Not possible to calculate enthalpy of reaction Ce(HPO4)2-
# Enthalpy of formation: -0 kcal/mol
2.0 H2O + Ce+4 = Ce(OH)2+2 +2.0 H+
-llnl_gamma 4.5
log_k +2.0098
-delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)2+2
# Enthalpy of formation: -0 kcal/mol
2.0 HPO4-2 + Ce+3 = Ce(PO4)2-3 +2.0 H+
-llnl_gamma 4.0
log_k -6.1437
-delta_H 0 # Not possible to calculate enthalpy of reaction Ce(PO4)2-3
# Enthalpy of formation: -0 kcal/mol
2.0 H2O + 2.0 Ce+4 = Ce2(OH)2+6 +2.0 H+
-llnl_gamma 6.0
log_k +3.0098
-delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(OH)2+6
# Enthalpy of formation: -0 kcal/mol
5.0 H2O + 3.0 Ce+3 = Ce3(OH)5+4 +5.0 H+
-llnl_gamma 5.5
log_k -33.4754
-delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(OH)5+4
# Enthalpy of formation: -0 kcal/mol
HCO3- + Ce+3 = CeCO3+ + H+
-llnl_gamma 4.0
log_k -2.9284
-delta_H 93.345 kJ/mol # Calculated enthalpy of reaction CeCO3+
# Enthalpy of formation: -309.988 kcal/mol
-analytic 2.3292e+002 5.3153e-002 -7.1180e+003 -9.2061e+001 -1.1114e+002
# -Range: 0-300
Cl- + Ce+3 = CeCl+2
-llnl_gamma 4.5
log_k +0.3086
-delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction CeCl+2
# Enthalpy of formation: -203.8 kcal/mol
-analytic 8.3534e+001 3.8166e-002 -2.0058e+003 -3.5504e+001 -3.1324e+001
# -Range: 0-300
2.0 Cl- + Ce+3 = CeCl2+
-llnl_gamma 4.0
log_k +0.0308
-delta_H 20.7777 kJ/mol # Calculated enthalpy of reaction CeCl2+
# Enthalpy of formation: -242.3 kcal/mol
-analytic 2.3011e+002 8.1428e-002 -6.1292e+003 -9.4468e+001 -9.5708e+001
# -Range: 0-300
3.0 Cl- + Ce+3 = CeCl3
-llnl_gamma 3.0
log_k -0.3936
-delta_H 15.4766 kJ/mol # Calculated enthalpy of reaction CeCl3
# Enthalpy of formation: -283.5 kcal/mol
-analytic 4.4073e+002 1.2994e-001 -1.2308e+004 -1.7722e+002 -1.9218e+002
# -Range: 0-300
4.0 Cl- + Ce+3 = CeCl4-
-llnl_gamma 4.0
log_k -0.7447
-delta_H -1.95811 kJ/mol # Calculated enthalpy of reaction CeCl4-
# Enthalpy of formation: -327.6 kcal/mol
-analytic 5.2230e+002 1.3490e-001 -1.4859e+004 -2.0747e+002 -2.3201e+002
# -Range: 0-300
ClO4- + Ce+3 = CeClO4+2
-llnl_gamma 4.5
log_k +1.9102
-delta_H -49.0197 kJ/mol # Calculated enthalpy of reaction CeClO4+2
# Enthalpy of formation: -210.026 kcal/mol
-analytic -1.3609e+001 1.8115e-002 3.9869e+003 -1.3033e+000 6.2215e+001
# -Range: 0-300
F- + Ce+3 = CeF+2
-llnl_gamma 4.5
log_k +4.2221
-delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction CeF+2
# Enthalpy of formation: -242 kcal/mol
-analytic 1.0303e+002 4.1730e-002 -2.8424e+003 -4.1094e+001 -4.4383e+001
# -Range: 0-300
2.0 F- + Ce+3 = CeF2+
-llnl_gamma 4.0
log_k +7.2714
-delta_H 15.0624 kJ/mol # Calculated enthalpy of reaction CeF2+
# Enthalpy of formation: -324.1 kcal/mol
-analytic 2.5063e+002 8.5224e-002 -6.2219e+003 -1.0017e+002 -9.7160e+001
# -Range: 0-300
3.0 F- + Ce+3 = CeF3
-llnl_gamma 3.0
log_k +9.5144
-delta_H -6.0668 kJ/mol # Calculated enthalpy of reaction CeF3
# Enthalpy of formation: -409.3 kcal/mol
-analytic 4.6919e+002 1.3664e-001 -1.1745e+004 -1.8629e+002 -1.8340e+002
# -Range: 0-300
4.0 F- + Ce+3 = CeF4-
-llnl_gamma 4.0
log_k +11.3909
-delta_H -45.6056 kJ/mol # Calculated enthalpy of reaction CeF4-
# Enthalpy of formation: -498.9 kcal/mol
-analytic 5.3522e+002 1.3856e-001 -1.2722e+004 -2.1112e+002 -1.9868e+002
# -Range: 0-300
HPO4-2 + H+ + Ce+3 = CeH2PO4+2
-llnl_gamma 4.5
log_k +9.6684
-delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction CeH2PO4+2
# Enthalpy of formation: -480.1 kcal/mol
-analytic 1.1338e+002 6.3771e-002 5.2908e+001 -4.9649e+001 7.9189e-001
# -Range: 0-300
HCO3- + Ce+3 = CeHCO3+2
-llnl_gamma 4.5
log_k +1.9190
-delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction CeHCO3+2
# Enthalpy of formation: -330.2 kcal/mol
-analytic 4.4441e+001 3.2077e-002 -3.0714e+002 -2.0622e+001 -4.8060e+000
# -Range: 0-300
HPO4-2 + Ce+3 = CeHPO4+
-llnl_gamma 4.0
log_k +5.2000
-delta_H 0 # Not possible to calculate enthalpy of reaction CeHPO4+
# Enthalpy of formation: -0 kcal/mol
NO3- + Ce+3 = CeNO3+2
-llnl_gamma 4.5
log_k +1.3143
-delta_H -26.6563 kJ/mol # Calculated enthalpy of reaction CeNO3+2
# Enthalpy of formation: -223.2 kcal/mol
-analytic 2.2772e+001 2.5931e-002 1.9950e+003 -1.4490e+001 3.1124e+001
# -Range: 0-300
H2O + Ce+3 = CeO+ +2.0 H+
-llnl_gamma 4.0
log_k -16.4103
-delta_H 112.202 kJ/mol # Calculated enthalpy of reaction CeO+
# Enthalpy of formation: -208.9 kcal/mol
-analytic 1.9881e+002 3.1302e-002 -1.4331e+004 -7.1323e+001 -2.2368e+002
# -Range: 0-300
2.0 H2O + Ce+3 = CeO2- +4.0 H+
-llnl_gamma 4.0
log_k -38.758
-delta_H 308.503 kJ/mol # Calculated enthalpy of reaction CeO2-
# Enthalpy of formation: -230.3 kcal/mol
-analytic 1.0059e+002 3.4824e-003 -1.5873e+004 -3.3056e+001 -4.7656e+005
# -Range: 0-300
2.0 H2O + Ce+3 = CeO2H +3.0 H+
-llnl_gamma 3.0
log_k -26.1503
-delta_H 228.17 kJ/mol # Calculated enthalpy of reaction CeO2H
# Enthalpy of formation: -249.5 kcal/mol
-analytic 3.5650e+002 4.6708e-002 -2.4320e+004 -1.2731e+002 -3.7959e+002
# -Range: 0-300
H2O + Ce+3 = CeOH+2 + H+
-llnl_gamma 4.5
log_k -8.4206
-delta_H 73.2911 kJ/mol # Calculated enthalpy of reaction CeOH+2
# Enthalpy of formation: -218.2 kcal/mol
-analytic 7.5809e+001 1.2863e-002 -6.7244e+003 -2.6473e+001 -1.0495e+002
# -Range: 0-300
H2O + Ce+4 = CeOH+3 + H+
-llnl_gamma 5.0
log_k +3.2049
-delta_H 0 # Not possible to calculate enthalpy of reaction CeOH+3
# Enthalpy of formation: -0 kcal/mol
HPO4-2 + Ce+3 = CePO4 + H+
-llnl_gamma 3.0
log_k -0.9718
-delta_H 0 # Not possible to calculate enthalpy of reaction CePO4
# Enthalpy of formation: -0 kcal/mol
SO4-2 + Ce+3 = CeSO4+
-llnl_gamma 4.0
log_k -3.687
-delta_H 19.2464 kJ/mol # Calculated enthalpy of reaction CeSO4+
# Enthalpy of formation: -380.2 kcal/mol
-analytic 3.0156e+002 8.5149e-002 -1.1025e+004 -1.1866e+002 -1.7213e+002
# -Range: 0-300
2.0 H+ + Pb+2 + 0.5 O2 = Pb+4 + H2O
-llnl_gamma 5.5
log_k -14.1802
-delta_H 0 # Not possible to calculate enthalpy of reaction Pb+4
# Enthalpy of formation: -0 kcal/mol
2.0 HCO3- + Pb+2 = Pb(CO3)2-2 +2.0 H+
-llnl_gamma 4.0
log_k -11.2576
-delta_H 0 # Not possible to calculate enthalpy of reaction Pb(CO3)2-2
# Enthalpy of formation: -0 kcal/mol
2.0 ClO3- + Pb+2 = Pb(ClO3)2
-llnl_gamma 3.0
log_k -0.5133
-delta_H 0 # Not possible to calculate enthalpy of reaction Pb(ClO3)2
# Enthalpy of formation: -0 kcal/mol
2.0 H2O + Pb+2 = Pb(OH)2 +2.0 H+
-llnl_gamma 3.0
log_k -17.0902
-delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)2
# Enthalpy of formation: -0 kcal/mol
3.0 H2O + Pb+2 = Pb(OH)3- +3.0 H+
-llnl_gamma 4.0
log_k -28.0852
-delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)3-
# Enthalpy of formation: -0 kcal/mol
2.0 Pb+2 + H2O = Pb2OH+3 + H+
-llnl_gamma 5.0
log_k -6.3951
-delta_H 0 # Not possible to calculate enthalpy of reaction Pb2OH+3
# Enthalpy of formation: -0 kcal/mol
4.0 H2O + 3.0 Pb+2 = Pb3(OH)4+2 +4.0 H+
-llnl_gamma 4.5
log_k -23.8803
-delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(OH)4+2
# Enthalpy of formation: -0 kcal/mol
4.0 Pb+2 + 4.0 H2O = Pb4(OH)4+4 +4.0 H+
-llnl_gamma 5.5
log_k -20.8803
-delta_H 0 # Not possible to calculate enthalpy of reaction Pb4(OH)4+4
# Enthalpy of formation: -0 kcal/mol
8.0 H2O + 6.0 Pb+2 = Pb6(OH)8+4 +8.0 H+
-llnl_gamma 5.5
log_k -43.5606
-delta_H 0 # Not possible to calculate enthalpy of reaction Pb6(OH)8+4
# Enthalpy of formation: -0 kcal/mol
Pb+2 + HCO3- = PbCO3 + H+
-llnl_gamma 3.0
log_k -3.7488
-delta_H 0 # Not possible to calculate enthalpy of reaction PbCO3
# Enthalpy of formation: -0 kcal/mol
Pb+2 + Cl- = PbCl+
-llnl_gamma 4.0
log_k +1.4374
-delta_H 4.53127 kJ/mol # Calculated enthalpy of reaction PbCl+
# Enthalpy of formation: -38.63 kcal/mol
-analytic 1.1948e+002 4.3527e-002 -2.7666e+003 -4.9190e+001 -4.3206e+001
# -Range: 0-300
2.0 Cl- + Pb+2 = PbCl2
-llnl_gamma 3.0
log_k +2.0026
-delta_H 8.14206 kJ/mol # Calculated enthalpy of reaction PbCl2
# Enthalpy of formation: -77.7 kcal/mol
-analytic 2.2537e+002 7.7574e-002 -5.5112e+003 -9.2131e+001 -8.6064e+001
# -Range: 0-300
3.0 Cl- + Pb+2 = PbCl3-
-llnl_gamma 4.0
log_k +1.6881
-delta_H 7.86174 kJ/mol # Calculated enthalpy of reaction PbCl3-
# Enthalpy of formation: -117.7 kcal/mol
-analytic 2.5254e+002 8.9159e-002 -6.0116e+003 -1.0395e+002 -9.3880e+001
# -Range: 0-300
4.0 Cl- + Pb+2 = PbCl4-2
-llnl_gamma 4.0
log_k +1.4909
-delta_H -7.18811 kJ/mol # Calculated enthalpy of reaction PbCl4-2
# Enthalpy of formation: -161.23 kcal/mol
-analytic 1.4048e+002 7.6332e-002 -1.1507e+003 -6.3786e+001 -1.7997e+001
# -Range: 0-300
Pb+2 + ClO3- = PbClO3+
-llnl_gamma 4.0
log_k -0.2208
-delta_H 0 # Not possible to calculate enthalpy of reaction PbClO3+
# Enthalpy of formation: -0 kcal/mol
Pb+2 + F- = PbF+
-llnl_gamma 4.0
log_k +0.8284
-delta_H 0 # Not possible to calculate enthalpy of reaction PbF+
# Enthalpy of formation: -0 kcal/mol
2.0 F- + Pb+2 = PbF2
-llnl_gamma 3.0
log_k +1.6132
-delta_H 0 # Not possible to calculate enthalpy of reaction PbF2
# Enthalpy of formation: -0 kcal/mol
Pb+2 + HPO4-2 + H+ = PbH2PO4+
-llnl_gamma 4.0
log_k +1.5
-delta_H 0 # Not possible to calculate enthalpy of reaction PbH2PO4+
# Enthalpy of formation: -0 kcal/mol
Pb+2 + HPO4-2 = PbHPO4
-llnl_gamma 3.0
log_k +3.1000
-delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4
# Enthalpy of formation: -0 kcal/mol
Pb+2 + NO3- = PbNO3+
-llnl_gamma 4.0
log_k +1.2271
-delta_H 0 # Not possible to calculate enthalpy of reaction PbNO3+
# Enthalpy of formation: -0 kcal/mol
Pb+2 + H2O = PbOH+ + H+
-llnl_gamma 4.0
log_k -7.6951
-delta_H 0 # Not possible to calculate enthalpy of reaction PbOH+
# Enthalpy of formation: -0 kcal/mol
2.0 HPO4-2 + Pb+2 = PbP2O7-2 + H2O
-llnl_gamma 4.0
log_k +7.4136
-delta_H 0 # Not possible to calculate enthalpy of reaction PbP2O7-2
# Enthalpy of formation: -0 kcal/mol
1.0 Sr+2 + 1.0 HCO3- = SrCO3 +1.0 H+
-llnl_gamma 3.0
log_k -7.4635
-delta_H 33.2544 kJ/mol # Calculated enthalpy of reaction SrCO3
# Enthalpy of formation: -288.62 kcal/mol
-analytic 2.2303e+002 5.2582e-002 -8.4861e+003 -8.7975e+001 -1.3248e+002
# -Range: 0-300
1.0 Sr+2 + 1.0 Cl- = SrCl+
-llnl_gamma 4.0
log_k -0.2485
-delta_H 7.58559 kJ/mol # Calculated enthalpy of reaction SrCl+
# Enthalpy of formation: -169.79 kcal/mol
-analytic 9.4568e+001 3.9042e-002 -2.1458e+003 -4.0105e+001 -3.3511e+001
# -Range: 0-300
1.0 Sr+2 + 1.0 F- = SrF+
-llnl_gamma 4.0
log_k +0.1393
-delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction SrF+
# Enthalpy of formation: -210.67 kcal/mol
-analytic 9.0295e+001 3.7609e-002 -1.9012e+003 -3.8379e+001 -2.9693e+001
# -Range: 0-300
1.0 Sr+2 + 1.0 HPO4-2 + 1.0 H+ = SrH2PO4+
-llnl_gamma 4.0
log_k +0.7300
-delta_H 0 # Not possible to calculate enthalpy of reaction SrH2PO4+
# Enthalpy of formation: -0 kcal/mol
1.0 Sr+2 + 1.0 HPO4-2 = SrHPO4
-llnl_gamma 3.0
log_k +2.0600
-delta_H 0 # Not possible to calculate enthalpy of reaction SrHPO4
# Enthalpy of formation: -0 kcal/mol
1.0 Sr+2 + 1.0 NO3- = SrNO3+
-llnl_gamma 4.0
log_k +0.8000
-delta_H 0 # Not possible to calculate enthalpy of reaction SrNO3+
# Enthalpy of formation: -0 kcal/mol
1.0 Sr+2 + 1.0 H2O = SrOH+ +1.0 H+
-llnl_gamma 4.0
log_k -13.29
-delta_H 0 # Not possible to calculate enthalpy of reaction SrOH+
# Enthalpy of formation: -0 kcal/mol
2.0 HPO4-2 + 1.0 Sr+2 = SrP2O7-2 +1.0 H2O
-llnl_gamma 4.0
log_k +1.6537
-delta_H 0 # Not possible to calculate enthalpy of reaction SrP2O7-2
# Enthalpy of formation: -0 kcal/mol
1.0 Sr+2 + 1.0 SO4-2 = SrSO4
-llnl_gamma 3.0
log_k +2.3000
-delta_H 0 # Not possible to calculate enthalpy of reaction SrSO4
# Enthalpy of formation: -0 kcal/mol
PHASES
#------------
# 375 solids
#------------
[(6)(CB)(CB)S]
S + O2 = SO2
log_k 63.04
-analytic 137.16 -0.320465 0 0 0 0.000241
# Range 0-350
-Vm 16.5
# Extrapol supcrt92
# Ref R01, calculations and fit by N17
[(aro)-O-(aro)]
O = 0.5 O2
log_k -20.610681
-delta_H 30.240 kcal/mol
-analytic -46.6 0.111 0 0 0 -7.99e-5
# Range 0-350
-Vm -2.4
# Extrapol supcrt92
# Ref RH98
Afwillite
Ca3Si2O4(OH)6 + 6 H+ = 2 SiO2 + 3 Ca+2 + 6 H2O
log_k 60.0452
-delta_H -316.059 kJ/mol
# deltafH -1143.31 kcal/mol
-analytic 1.8353e1 1.9014e-3 1.8478e4 -6.6311 -4.0227e5
# Range 0-300
-Vm 129.23 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 82sar/bar
Akermanite
Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 SiO2 + 3 H2O
log_k 45.3190
-delta_H -288.575 kJ/mol
# deltafH -926.497 kcal/mol
-analytic -4.8295e1 -8.5613e-3 2.0880e4 1.3798e1 -7.1975e5
# Range 0-350
-Vm 92.81
# Extrapol supcrt92
# Ref HDN+78
Al
Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O
log_k 149.9292
-delta_H -958.059 kJ/mol
# deltafH 0 kJ/mol
-analytic -1.8752e2 -4.6187e-2 5.7127e4 6.6270e1 -3.8952e5
# Range 0-300
-Vm 9.99 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref CWM89
Al2(SO4)3
Al2(SO4)3 = 2 Al+3 + 3 SO4-2
log_k 19.0535
-delta_H -364.566 kJ/mol
# deltafH -3441.04 kJ/mol
-analytic -6.1001e2 -2.4268e-1 2.9194e4 2.4383e2 4.5573e2
# Range 0-300
-Vm 126.25 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref RHF79
Alabandite
MnS + H+ = HS- + Mn+2
log_k -0.3944
-delta_H -23.3216 kJ/mol
# deltafH -51 kcal/mol
-analytic -1.5515e2 -4.8820e-2 4.9049e3 6.1765e1 7.6583e1
# Range 0-350
-Vm 21.46
# Extrapol supcrt92
# Ref HDN+78
Albite
NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2
log_k 2.7645
-delta_H -51.8523 kJ/mol
# deltafH -939.68 kcal/mol
-analytic -1.1694e1 1.4429e-2 1.3784e4 -7.2866 -1.6136e6
# Range 0-350
-Vm 100.25
# Extrapol supcrt92
# Ref HDN+78
Albite_high
NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2
log_k 4.0832
-delta_H -62.8562 kJ/mol
# deltafH -937.05 kcal/mol
-analytic -1.8957e1 1.3726e-2 1.4801e4 -4.9732 -1.6442e6
# Range 0-350
-Vm 100.25
# Extrapol supcrt92
# Ref HDN+78
Albite_low
NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2
log_k 2.7645
-delta_H -51.8523 kJ/mol
# deltafH -939.68 kcal/mol
-analytic -1.2860e1 1.4481e-2 1.3913e4 -6.9417 -1.6256e6
# Range 0-350
-Vm 100.25
# Extrapol supcrt92
# Ref HDN+78
Alum-K
KAl(SO4)2:12H2O = Al+3 + K+ + 2 SO4-2 + 12 H2O
log_k -4.8818
-delta_H 14.4139 kJ/mol
# deltafH -1447 kcal/mol
-analytic -8.8025e2 -2.5706e-1 2.2399e4 3.5434e2 3.4978e2
# Range 0-300
-Vm 269.54 # Marion+09
# Extrapol Cp integration
# Ref 73bar/kna
Alunite
KAl3(OH)6(SO4)2 + 6 H+ = K+ + 2 SO4-2 + 3 Al+3 + 6 H2O
log_k -0.3479
-delta_H -231.856 kJ/mol
# deltafH -1235.6 kcal/mol
-analytic -6.8581e2 -2.2455e-1 2.6886e4 2.6758e2 4.1973e2
# Range 0-350
-Vm 205.40 # thermo.com.V8.R6+.tdat
# Extrapol supcrt92
# Ref HDN+78
Amesite-14A
Mg4Al4Si2O10(OH)8 + 20 H+ = 2 SiO2 + 4 Al+3 + 4 Mg+2 + 14 H2O
log_k 75.4571
-delta_H -797.098 kJ/mol
# deltafH -2145.67 kcal/mol
-analytic -5.4326e2 -1.4144e-1 5.4150e4 1.9361e2 8.4512e2
# Range 0-300
-Vm 205.4
# Extrapol Cp integration
# Ref 78wol
Andalusite
Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O
log_k 15.9445
-delta_H -235.233 kJ/mol
# deltafH -615.866 kcal/mol
-analytic -7.1115e1 -3.2234e-2 1.2308e4 2.2357e1 1.9208e2
# Range 0-350
-Vm 51.53
# Extrapol supcrt92
# Ref HDN+78 differ by 1.6 log K at 0C, 0.5 log K at 350C
Andradite
Ca3Fe2(SiO4)3 + 12 H+ = 2 Fe+3 + 3 Ca+2 + 3 SiO2 + 6 H2O
log_k 33.3352
-delta_H -301.173 kJ/mol
# deltafH -1380.35 kcal/mol
-analytic 1.3884e1 -2.3886e-2 1.5314e4 -8.1606 -4.2193e5
# Range 0-350
-Vm 131.85
# Extrapol supcrt92
# Ref HDN+78
Anhydrite
CaSO4 = Ca+2 + SO4-2
log_k -4.3064
-delta_H -18.577 kJ/mol
# deltafH -342.76 kcal/mol
-analytic -2.0986e2 -7.8823e-2 5.0969e3 8.5642e1 7.9594e1
# Range 0-350
-Vm 45.94 # thermo.com.V8.R6+.tdat
# Extrapol supcrt92
# Ref HDN+78
Annite
KFe3AlSi3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 SiO2 + 6 H2O
log_k 29.4693
-delta_H -259.964 kJ/mol
# deltafH -1232.19 kcal/mol
-analytic -4.0186e1 -1.4238e-2 1.8929e4 7.9859e0 -8.4343e5
# Range 0-350
-Vm 154.32
# Extrapol supcrt92
# Ref HDN+78
Anorthite
CaAl2(SiO4)2 + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 4 H2O
log_k 26.5780
-delta_H -303.039 kJ/mol
# deltafH -1007.55 kcal/mol
-analytic 3.9717e-1 -1.8751e-2 1.4897e4 -6.3078 -2.3885e5
# Range 0-350
-Vm 100.79
# Extrapol supcrt92
# Ref HDN+78
Anthophyllite
Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 + 8 H2O + 8 SiO2
log_k 66.7965
-delta_H -483.486 kJ/mol
# deltafH -2888.75 kcal/mol
-analytic -1.2865e2 1.9705e-2 5.4853e4 1.9444e1 -3.8080e6
# Range 0-350
-Vm 264.4
# Extrapol supcrt92
# Ref HDN+78
Antigorite
Mg48Si34O85(OH)62 + 96 H+ = 34 SiO2 + 48 Mg+2 + 79 H2O
log_k 477.1943
-delta_H -3364.43 kJ/mol
# deltafH -17070.9 kcal/mol
-analytic -8.1630e2 -6.7780e-2 2.5998e5 2.2029e2 -9.3275e6
# Range 0-350
-Vm 1749.13
# Extrapol supcrt92
# Ref HDN+78
Aragonite
CaCO3 + H+ = Ca+2 + HCO3-
log_k 1.9931
-delta_H -25.8027 kJ/mol
# deltafH -288.531 kcal/mol
-analytic -1.4934e2 -4.8043e-2 4.9089e3 6.0284e1 7.6644e1
# Range 0-325
-Vm 34.15 # thermo.com.V8.R6+.tdat
# Extrapol supcrt92
# Ref HDN+78
Arcanite
K2SO4 = SO4-2 + 2 K+
log_k -1.8008
-delta_H 23.836 kJ/mol
# deltafH -1437.78 kJ/mol
-analytic -1.6428e2 -6.7762e-2 1.9879e3 7.1116e1 3.1067e1
# Range 0-300
-Vm 65.50 # Marion+05
# Extrapol Cp integration
# Ref RHF79
Artinite
Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O
log_k 19.6560
-delta_H -130.432 kJ/mol
# deltafH -698.043 kcal/mol
-analytic -2.8614e2 -6.7344e-2 1.5230e4 1.1104e2 2.3773e2
# Range 0-350
-Vm 96.9 # 97.85 Webmineral.com
# Extrapol supcrt92
# Ref HDN+78
Atacamite
Cu4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Cu+2 + 6 H2O
log_k 14.2836
-delta_H -132.001 kJ/mol
# deltafH -1654.43 kJ/mol
-analytic -2.6623e2 -4.8121e-2 1.5315e4 9.8395e1 2.6016e2
# Range 0-200
-Vm 56.80 # Webmineral.com
# Extrapol Constant H approx
# Ref 87woo/gar
Azurite
Cu3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Cu+2
log_k 9.1607
-delta_H -122.298 kJ/mol
# deltafH -390.1 kcal/mol
-analytic -4.4042e2 -1.1934e-1 1.8053e4 1.7158e2 2.8182e2
# Range 0-350
-Vm 91.01
# Extrapol supcrt92
# Ref HDN+78
B
B + 1.5 H2O + 0.75 O2 = B(OH)3
log_k 109.5654
-delta_H -636.677 kJ/mol
# deltafH 0 kJ/mol
-analytic 8.0471e1 1.2577e-3 2.9653e4 -2.8593e1 4.6268e2
# Range 0-300
-Vm 4.386 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref CWM89
B2O3
B2O3 + 3 H2O = 2 B(OH)3
log_k 5.5464
-delta_H -18.0548 kJ/mol
# deltafH -1273.5 kJ/mol
-analytic 9.0905e1 5.5365e-3 -2.6629e3 -3.1553e1 -4.1578e1
# Range 0-300
-Vm 28.30 # gfw/density
# Extrapol Cp integration
# Ref CWM89
Bassanite
CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2
log_k -3.6615
-delta_H -18.711 kJ/mol
# deltafH -1576.89 kJ/mol
-analytic -2.2010e2 -8.0230e-2 5.5092e3 8.9651e1 8.6031e1
# Range 0-300
-Vm 52.31 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Bassetite
Fe(UO2)2(PO4)2 + 2 H+ = Fe+2 + 2 HPO4-2 + 2 UO2+2
log_k -17.7240
-delta_H -114.841 kJ/mol
# deltafH -1099.33 kcal/mol
-analytic -5.7788e1 -4.5400e-2 4.0119e3 1.6216e1 6.8147e1
# Range 0-200
-Vm 256.19 # Webmineral.com
# Extrapol Constant H approx
# Ref 78lan
Beidellite-Ca
Ca.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
log_k 5.5914
-delta_H -162.403 kJ/mol
# deltafH -1370.66 kcal/mol
-analytic 3.872e1 -1.431e-1 0 0 0 9.036e-5
# Range 0-300
-Vm 133.081
# Extrapol supcrt92, Cp integration
# Ref Catalano13, 78 wol differ by 1.5 log K at 0C, 1 log K at 300C
Beidellite-Fe
Fe.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
log_k 4.6335
-delta_H -154.65 kJ/mol
# deltafH -1351.1 kcal/mol
-analytic 3.641e1 -1.391e-1 0 0 0 8.671e-5
# Range 0-300
-Vm 134.293
# Extrapol supcrt92
# Ref Catalano13
Beidellite-K
K.35Al2.35Si3.65O10(OH)2 +7.4 H+ = 0.35 K+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
log_k 5.3088
-delta_H -150.834 kJ/mol
# deltafH -1371.9 kcal/mol
-analytic 3.307e1 -1.254e-1 0 0 0 7.660e-5
# Range 0-300
-Vm 137.214
# Extrapol supcrt92, Cp integration
# Ref Catalano13, 78 wol differ by 2.9 log K at 0C, 1.7 log K at 300C
Beidellite-Mg
Mg.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
log_k 5.5537
-delta_H -165.455 kJ/mol
# deltafH -1366.89 kcal/mol
-analytic 3.750e1 -1.415e-1 0 0 0 8.929e-5
# Range 0-300
-Vm 132.116
# Extrapol supcrt92, Cp integration
# Ref Catalano13, 78 wol differ by 2.4 log K at 0C, 1.4 log K at 300C
Beidellite-Na
Na.35Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
log_k 5.6473
-delta_H -155.846 kJ/mol
# deltafH -1369.76 kcal/mol
-analytic 3.613e1 -1.347e-1 0 0 0 8.470e-5
# Range 0-300
-Vm 134.522
# Extrapol supcrt92, Cp integration
# Ref Catalano13, differ from 78 wol and Wilson+06 (which match) by 2.8 log K at 0C, 1.3 log K at 300C
Berlinite
AlPO4 + H+ = Al+3 + HPO4-2
log_k -7.2087
-delta_H -96.6313 kJ/mol
# deltafH -1733.85 kJ/mol
-analytic -2.8134e2 -9.9933e-2 1.0308e4 1.0883e2 1.6094e2
# Range 0-300
-Vm 46.19 # Webmineral.com
# Extrapol Cp integration
# Ref WEP+82
Bieberite
CoSO4:7H2O = Co+2 + SO4-2 + 7 H2O
log_k -2.5051
-delta_H 11.3885 kJ/mol
# deltafH -2980.02 kJ/mol
-analytic -2.6405e2 -7.2497e-2 6.6673e3 1.0538e2 1.0411e2
# Range 0-300
-Vm 147.95 # Webmineral.com
# Extrapol Cp integration
# Ref WEP+82
Bixbyite
Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O
log_k -0.9655
-delta_H -190.545 kJ/mol
# deltafH -958.971 kJ/mol
-analytic -1.1600e2 -2.8056e-3 1.3418e4 2.8639e1 2.0941e2
# Range 0-300
-Vm 31.89 # Webmineral.com, density 4.95
# Extrapol Cp integration
# Ref RHF79
Boehmite
AlO2H + 3 H+ = Al+3 + 2 H2O
log_k 7.5642
-delta_H -113.282 kJ/mol
# deltafH -238.24 kcal/mol
-analytic -1.2196e2 -3.1138e-2 8.8643e3 4.4075e1 1.3835e2
# Range 0-225
-Vm 19.535
# Extrapol supcrt92
# Ref HDN+78, 95pok/hel
Borax
Na2(B4O5(OH)4):8H2O + 2 H+ = 2 Na+ + 4 B(OH)3 + 5 H2O
log_k 12.0395
-delta_H 80.5145 kJ/mol
# deltafH -6288.44 kJ/mol
-analytic 7.8374e1 1.9328e-2 -5.3279e3 -2.1914e1 -8.3160e1
# Range 0-300
-Vm 222.66 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Boric_acid
B(OH)3 = B(OH)3
log_k -0.1583
-delta_H 20.2651 kJ/mol
# deltafH -1094.8 kJ/mol
-analytic 3.9122e1 6.4058e-3 -2.2525e3 -1.3592e1 -3.5160e1
# Range 0-300
-Vm 43.09 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref CWM89
Bornite
Cu5FeS4 + 4 H+ = Cu+2 + Fe+2 + 4 Cu+ + 4 HS-
log_k -102.4369
-delta_H 530.113 kJ/mol
# deltafH -79.922 kcal/mol
-analytic -7.0495e2 -2.0082e-1 -9.1376e3 2.8004e2 -1.4238e2
# Range 0-350
-Vm 98.6
# Extrapol supcrt92
# Ref HDN+78
Brezinaite
Cr3S4 + 4 H+ = Cr+2 + 2 Cr+3 + 4 HS-
log_k 2.7883
-delta_H -216.731 kJ/mol
# deltafH -111.9 kcal/mol
-analytic -7.0528e1 -3.6568e-2 1.0598e4 1.9665e1 1.8000e2
# Range 0-200
-Vm 69.16 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 78vau/cra
Brochantite
Cu4(SO4)(OH)6 + 6 H+ = SO4-2 + 4 Cu+2 + 6 H2O
log_k 15.4363
-delta_H -163.158 kJ/mol
# deltafH -2198.72 kJ/mol
-analytic -2.3609e2 -3.9046e-2 1.5970e4 8.4701e1 2.7127e2
# Range 0-200
-Vm 113.60 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 87woo/gar
Brucite
Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O
log_k 16.2980
-delta_H -111.34 kJ/mol
# deltafH -221.39 kcal/mol
-analytic -1.0280e2 -1.9759e-2 9.0180e3 3.8282e1 1.4075e2
# Range 0-350
-Vm 24.63
# Extrapol supcrt92
# Ref HDN+78
Bunsenite
NiO + 2 H+ = H2O + Ni+2
log_k 12.4719
-delta_H -100.069 kJ/mol
# deltafH -57.3 kcal/mol
-analytic -8.1664e1 -1.9796e-2 7.4064e3 3.0385e1 1.1559e2
# Range 0-350
-Vm 10.97
# Extrapol supcrt92
# Ref HDN+78
C
C + H2O + O2 = H+ + HCO3-
log_k 64.1735
-delta_H -391.961 kJ/mol
# deltafH 0 kcal/mol
-analytic -3.5556e1 -3.3691e-2 1.9774e4 1.7548e1 3.0856e2
# Range 0-350
-Vm 5.298
# Extrapol supcrt92
# Ref HDN+78
Ca
Ca +2 H+ + 0.5 O2 = Ca+2 + H2O
log_k 139.8465
-delta_H -822.855 kJ/mol
# deltafH 0 kJ/mol
-analytic -1.1328e2 -2.6554e-2 4.7638e4 4.1989e1 -2.3545e5
# Range 0-300
-Vm 26.19 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref CWM89
Ca-Al_Pyroxene
CaAl2SiO6 + 8 H+ = Ca+2 + SiO2 + 2 Al+3 + 4 H2O
log_k 35.9759
-delta_H -361.548 kJ/mol
# deltafH -783.793 kcal/mol
-analytic -1.4664e2 -5.0409e-2 2.1045e4 5.1318e1 3.2843e2
# Range 0-350
-Vm 63.5
# Extrapol supcrt92
# Ref HDN+78
Ca3Al2O6
Ca3Al2O6 + 12 H+ = 2 Al+3 + 3 Ca+2 + 6 H2O
log_k 113.0460
-delta_H -833.336 kJ/mol
# deltafH -857.492 kcal/mol
-analytic -2.7163e2 -5.2897e-2 5.0815e4 9.2946e1 8.6300e2
# Range 0-200
-Vm 88.94 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 82sar/bar
Ca4Al2Fe2O10
Ca4Al2Fe2O10 + 20 H+ = 2 Al+3 + 2 Fe+3 + 4 Ca+2 + 10 H2O
log_k 140.5050
-delta_H -1139.86 kJ/mol
# deltafH -1211 kcal/mol
-analytic -4.1808e2 -8.2787e-2 7.0288e4 1.4043e2 1.1937e3
# Range 0-200
-Vm 130.28 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 82sar/bar
CaAl2O4
CaAl2O4 + 8 H+ = Ca+2 + 2 Al+3 + 4 H2O
log_k 46.9541
-delta_H -436.952 kJ/mol
# deltafH -555.996 kcal/mol
-analytic -3.0378e2 -7.9356e-2 3.0096e4 1.1049e2 4.6971e2
# Range 0-300
-Vm 53.02 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 82sar/bar
CaAl4O7
CaAl4O7 + 14 H+ = Ca+2 + 4 Al+3 + 7 H2O
log_k 68.6138
-delta_H -718.464 kJ/mol
# deltafH -951.026 kcal/mol
-analytic -3.1044e2 -6.7078e-2 4.4566e4 1.0085e2 7.5689e2
# Range 0-200
-Vm 89.35 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 82sar/bar
CaUO4
CaUO4 + 4 H+ = Ca+2 + UO2+2 + 2 H2O
log_k 15.9420
-delta_H -131.46 kJ/mol
# deltafH -2002.3 kJ/mol
-analytic -8.7902e1 -1.9810e-2 9.2354e3 3.1832e1 1.4414e2
# Range 0-300
-Vm 45.92 # M13
# Extrapol Cp integration
# Ref 92gre/fug
Calcite
CaCO3 + H+ = Ca+2 + HCO3-
log_k 1.8487
-delta_H -25.7149 kJ/mol
# deltafH -288.552 kcal/mol
-analytic -1.4978e2 -4.8370e-2 4.8974e3 6.0458e1 7.6464e1
# Range 0-350
-Vm 36.934
# Extrapol supcrt92
# Ref HDN+78
Cattierite
CoS2 = Co+2 + S2-2
log_k -29.9067
# deltafH -36.589 kcal/mol
-analytic -2.1970e2 -7.8585e-2 -1.9592e3 8.8809e1 -3.0507e1
# Range 0-300
-Vm 25.53 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 78vau/cra
Celadonite
KMgAlSi4O10(OH)2 + 6 H+ = Al+3 + K+ + Mg+2 + 4 H2O + 4 SiO2
log_k 7.4575
-delta_H -74.3957 kJ/mol
# deltafH -1394.9 kcal/mol
-analytic -3.3097e1 1.7989e-2 1.8919e4 -2.1219 -2.0588e6
# Range 0-300
-Vm 157.1
# Extrapol supcrt92, Cp integration
# Ref HDN+78, 78wol match
Chalcanthite
CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O
log_k -2.6215
-delta_H 6.57556 kJ/mol
# deltafH -2279.68 kJ/mol
-analytic -1.1262e2 -1.5544e-2 3.6176e3 4.1420e1 6.1471e1
# Range 0-200
-Vm 108.97 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref WEP+82
Chalcedony
SiO2 = SiO2
log_k -3.7281
-delta_H 31.4093 kJ/mol
# deltafH -217.282 kcal/mol
-analytic -9.0068 9.3241e-3 4.0535e3 -1.0830 -7.5077e5
# Range 0-350
-Vm 22.68
# Extrapol supcrt92
# Ref HDN+78
Chalcocite
Cu2S + H+ = HS- + 2 Cu+
log_k -34.7342
-delta_H 206.748 kJ/mol
# deltafH -19 kcal/mol
-analytic -1.3703e2 -4.0727e-2 -7.1694e3 5.5963e1 -1.1183e2
# Range 0-350
-Vm 27.48
# Extrapol supcrt92
# Ref HDN+78
Chalcocyanite
CuSO4 = Cu+2 + SO4-2
log_k 2.9239
-delta_H -72.5128 kJ/mol
# deltafH -771.4 kJ/mol
-analytic 5.8173 -1.6933e-2 2.0097e3 -1.8583 3.4126e1
# Range 0-200
-Vm 40.88 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref CWM89
Chalcopyrite
CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS-
log_k -32.5638
-delta_H 127.206 kJ/mol
# deltafH -44.453 kcal/mol
-analytic -3.1575e2 -9.8947e-2 8.3400e2 1.2522e2 1.3106e1
# Range 0-350
-Vm 42.83
# Extrapol supcrt92
# Ref HDN+78
Chloromagnesite
MgCl2 = Mg+2 + 2 Cl-
log_k 21.8604
-delta_H -158.802 kJ/mol
# deltafH -641.317 kJ/mol
-analytic -2.3640e2 -8.2017e-2 1.3480e4 9.5963e1 2.1042e2
# Range 0-300
-Vm 40.95 # Webmineral.com
# Extrapol Cp integration
# Ref RHF79
Chromite
FeCr2O4 + 8 H+ = Fe+2 + 2 Cr+3 + 4 H2O
log_k 15.1685
-delta_H -267.755 kJ/mol
# deltafH -1444.83 kJ/mol
-analytic -1.9060e2 -2.5695e-2 1.9465e4 5.9865e1 3.0379e2
# Range 0-300
-Vm 44.01 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Chrysotile
Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O
log_k 31.1254
-delta_H -218.041 kJ/mol
# deltafH -1043.12 kcal/mol
-analytic -9.2462e1 -1.1359e-2 1.8312e4 2.9289e1 -6.2342e5
# Range 0-350
-Vm 108.5
# Extrapol supcrt92
# Ref HDN+78
Clinochlore-14A
Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O
log_k 67.2391
-delta_H -612.379 kJ/mol
# deltafH -2116.96 kcal/mol
-analytic -2.0441e2 -6.2268e-2 3.5388e4 6.9239e1 5.5225e2
# Range 0-350
-Vm 207.11
# Extrapol supcrt92
# Ref HDN+78, Wilson+06 differ by 0.4 log K at 0C, 1.6 log K at 300C
Clinochlore-7A
Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O
log_k 70.6124
-delta_H -628.14 kJ/mol
# deltafH -2113.2 kcal/mol
-analytic -2.1644e2 -6.4187e-2 3.6548e4 7.4123e1 5.7037e2
# Range 0-350
-Vm 211.5
# Extrapol supcrt92
# Ref HDN+78
Clinoptilolite-K
K3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.533 SiO2 + 17.856 H2O
log_k -10.9485
-delta_H 67.4862 kJ/mol
# deltafH -4937.77 kcal/mol
-analytic 1.1697e1 6.9480e-2 4.7718e4 -4.7442e1 -7.6907e6
# Range 0-300
-Vm 655.93 # Webmineral.com, density 2.15
# Extrapol Cp integration
# Ref 89db 7
Clinozoisite
Ca2Al3Si3O12(OH) + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O
log_k 43.2569
-delta_H -457.755 kJ/mol
# deltafH -1643.78 kcal/mol
-analytic -2.8690e1 -3.7056e-2 2.2770e4 3.7880 -2.5834e5
# Range 0-300
-Vm 136.2
# Extrapol supcrt92
# Ref HDN+78, SH88
Co
Co + 2 H+ + 0.5 O2 = Co+2 + H2O
log_k 52.5307
-delta_H -337.929 kJ/mol
# deltafH 0 kJ/mol
-analytic -6.2703e1 -2.0172e-2 1.8888e4 2.3391e1 2.9474e2
# Range 0-300
-Vm 6.67 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref RHF79
Co2SiO4
Co2SiO4 + 4 H+ = SiO2 + 2 Co+2 + 2 H2O
log_k 6.6808
-delta_H -88.6924 kJ/mol
# deltafH -353.011 kcal/mol
-analytic -3.9978 -3.7985e-3 5.1554e3 -1.5033 -1.6100e5
# Range 0-300
-Vm 44.52 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
CoCl2
CoCl2 = Co+2 + 2 Cl-
log_k 8.2641
-delta_H -79.5949 kJ/mol
# deltafH -312.722 kJ/mol
-analytic -2.2386e2 -8.0936e-2 8.8631e3 9.1528e1 1.3837e2
# Range 0-300
-Vm 38.69 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
CoCl2:2H2O
CoCl2:2H2O = Co+2 + 2 Cl- + 2 H2O
log_k 4.6661
-delta_H -40.7876 kJ/mol
# deltafH -923.206 kJ/mol
-analytic -5.6411e1 -2.3390e-2 3.0519e3 2.3361e1 5.1845e1
# Range 0-200
-Vm 66.61 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref WEP+82
CoCl2:6H2O
CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O
log_k 2.6033
-delta_H 8.32709 kJ/mol
# deltafH -2115.67 kJ/mol
-analytic -1.5066e2 -2.2132e-2 5.0591e3 5.7743e1 8.5962e1
# Range 0-200
-Vm 123.66 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref WEP+82
CoFe2O4
CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O
log_k 0.8729
-delta_H -160.674 kJ/mol
# deltafH -272.466 kcal/mol
-analytic -3.0149e2 -7.9159e-2 1.5683e4 1.1046e2 2.4480e2
# Range 0-300
-Vm 44 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 74nau/ryz
CoO
CoO + 2 H+ = Co+2 + H2O
log_k 13.5553
-delta_H -106.05 kJ/mol
# deltafH -237.946 kJ/mol
-analytic -8.4424e1 -1.9457e-2 7.8616e3 3.1281e1 1.2270e2
# Range 0-300
-Vm 11.64 # gfw/density
# Extrapol Cp integration
# Ref WEP+82
CoS
CoS + H+ = Co+2 + HS-
log_k -7.3740
-delta_H 10.1755 kJ/mol
# deltafH -20.182 kcal/mol
-analytic -1.5128e2 -4.8484e-2 2.9553e3 5.9983e1 4.6158e1
# Range 0-300
-Vm 22.91 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 74nau/ryz
CoSO4
CoSO4 = Co+2 + SO4-2
log_k 2.8996
-delta_H -79.7952 kJ/mol
# deltafH -887.964 kJ/mol
-analytic -1.9907e2 -7.7890e-2 7.7193e3 8.0525e1 1.2051e2
# Range 0-300
-Vm 41.78 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
CoSO4:6H2O
CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O
log_k -2.3512
-delta_H 1.08483 kJ/mol
# deltafH -2683.87 kJ/mol
-analytic -2.5469e2 -7.3092e-2 6.6767e3 1.0172e2 1.0426e2
# Range 0-300
-Vm 130.30 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
CoSO4:H2O
CoSO4:H2O = Co+2 + H2O + SO4-2
log_k -1.2111
-delta_H -52.6556 kJ/mol
# deltafH -287.032 kcal/mol
-analytic -1.0570e1 -1.6196e-2 1.7180e3 3.4000 2.9178e1
# Range 0-200
-Vm 56.26 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 74nau/ryz
Coesite
SiO2 = SiO2
log_k -3.1893
-delta_H 28.6144 kJ/mol
# deltafH -216.614 kcal/mol
-analytic -9.7312 9.1773e-3 4.2143e3 -7.8065e-1 -7.4905e5
# Range 0-350
-Vm 20.641
# Extrapol supcrt92
# Ref HDN+78
Coffinite
USiO4 + 4 H+ = SiO2 + U+4 + 2 H2O
log_k -8.0530
-delta_H -49.2493 kJ/mol
# deltafH -1991.33 kJ/mol
-analytic 2.3126e2 6.2389e-2 -4.6189e3 -9.7976e1 -7.8517e1
# Range 0-200
-Vm 46.12 # thermo.com.V8.R6+.tdat
# Extrapol Constant H Approx
# Ref 92gre/fug
Cordierite_anhyd
Mg2Al4Si5O18 + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 8 H2O
log_k 52.3035
-delta_H -626.219 kJ/mol
# deltafH -2183.2 kcal/mol
-analytic 2.6562 -2.3801e-2 3.5192e4 -1.9911e1 -1.0894e6
# Range 0-350
-Vm 233.22
# Extrapol supcrt92
# Ref HDN+78 differ by 3 log K at 0C, 0.8 log K at 350C
Cordierite_hydr
Mg2Al4Si5O18:H2O + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 9 H2O
log_k 49.8235
-delta_H -608.814 kJ/mol
# deltafH -2255.68 kcal/mol
-analytic -1.2985e2 -4.1335e-2 4.1566e4 2.7892e1 -1.4819e6
# Range 0-350
-Vm 241.22
# Extrapol supcrt92
# Ref HDN+78 differ by 3.4 log K at 0C, 0.8 log K at 350C
Corundum
Al2O3 + 6 H+ = 2 Al+3 + 3 H2O
log_k 18.3121
-delta_H -258.626 kJ/mol
# deltafH -400.5 kcal/mol
-analytic -1.4278e2 -7.8519e-2 1.3776e4 5.5881e1 2.1501e2
# Range 0-350
-Vm 25.575
# Extrapol supcrt92
# Ref HDN+78, 95pok/hel differ by 1 log K at 0C, 7 log K at 300C !! flag
Covellite
CuS + H+ = Cu+2 + HS-
log_k -22.8310
-delta_H 101.88 kJ/mol
# deltafH -12.5 kcal/mol
-analytic -1.6068e2 -4.9040e-2 -1.4234e3 6.3536e1 -2.2164e1
# Range 0-350
-Vm 20.42
# Extrapol supcrt92
# Ref HDN+78
Cr
Cr + 3 H+ + 0.75 O2 = Cr+3 + 1.5 H2O
log_k 98.6784
-delta_H -658.145 kJ/mol
# deltafH 0 kJ/mol
-analytic -2.2488e1 -5.5886e-3 3.4288e4 3.1585 5.3503e2
# Range 0-300
-Vm 7.231 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref RHF79
CrCl3
CrCl3 = Cr+3 + 3 Cl-
log_k 17.9728
-delta_H -183.227 kJ/mol
# deltafH -556.5 kJ/mol
-analytic -2.6348e2 -9.5339e-2 1.4785e4 1.0517e2 2.3079e2
# Range 0-300
-Vm 57.38 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
CrO2
CrO2 = 0.5 Cr+2 + 0.5 CrO4-2
log_k -19.1332
-delta_H 85.9812 kJ/mol
# deltafH -143 kcal/mol
-analytic 2.7763 -7.7698e-3 -5.2893e3 -7.4970e-1 -8.9821e1
# Range 0-200
-Vm 16.95 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 76del/hal
CrO3
CrO3 + H2O = CrO4-2 + 2 H+
log_k -3.5221
-delta_H -5.78647 kJ/mol
# deltafH -140.9 kcal/mol
-analytic -1.3262e2 -6.1411e-2 2.2083e3 5.6564e1 3.4497e1
# Range 0-300
-Vm 35.14 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 76del/hal
CrS
CrS + H+ = Cr+2 + HS-
log_k -0.6304
-delta_H -26.15 kJ/mol
# deltafH -31.9 kcal/mol
-analytic -1.1134e2 -3.5954e-2 3.8744e3 4.3815e1 6.0490e1
# Range 0-300
-Vm 17.33 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 76del/hal
Cristobalite(alpha)
SiO2 = SiO2
log_k -3.4488
-delta_H 29.2043 kJ/mol
# deltafH -216.755 kcal/mol
-analytic -1.1936e1 9.0520e-3 4.3701e3 -1.1464e-1 -7.6568e5
# Range 0-350
-Vm 25.74
# Extrapol supcrt92
# Ref HDN+78
Cristobalite(beta)
SiO2 = SiO2
log_k -3.0053
-delta_H 24.6856 kJ/mol
# deltafH -215.675 kcal/mol
-analytic -4.7414 9.7567e-3 3.8831e3 -2.5830 -6.9636e5
# Range 0-350
-Vm 27.38
# Extrapol supcrt92
# Ref HDN+78
Cronstedtite-7A
Fe2Fe2SiO5(OH)4 + 10 H+ = SiO2 + 2 Fe+2 + 2 Fe+3 + 7 H2O
log_k 16.2603
-delta_H -244.266 kJ/mol
# deltafH -697.413 kcal/mol
-analytic -2.3783e2 -7.1026e-2 1.7752e4 8.7147e1 2.7707e2
# Range 0-300
-Vm 110.9 # HDN+78
# Extrapol Cp integration
# Ref 78wol
Cu
Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O
log_k 31.5118
-delta_H -214.083 kJ/mol
# deltafH 0 kcal/mol
-analytic -7.0719e1 -2.0300e-2 1.2802e4 2.6401e1 1.9979e2
# Range 0-300
-Vm 7.113
# Extrapol supcrt92
# Ref HDN+78
CuCl2
CuCl2 = Cu+2 + 2 Cl-
log_k 3.7308
-delta_H -48.5965 kJ/mol
# deltafH -219.874 kJ/mol
-analytic -1.7803e1 -2.4432e-2 1.5729e3 9.5104 2.6716e1
# Range 0-200
-Vm 39.71 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref WEP+82
CuCr2O4
CuCr2O4 + 8 H+ = Cu+2 + 2 Cr+3 + 4 H2O
log_k 16.2174
-delta_H -268.768 kJ/mol
# deltafH -307.331 kcal/mol
-analytic -1.8199e2 -1.0254e-2 2.0123e4 5.4062e1 3.4178e2
# Range 0-200
-Vm 42.74 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 76del/hal
Cuprite
Cu2O + 2 H+ = H2O + 2 Cu+
log_k -1.9031
-delta_H 28.355 kJ/mol
# deltafH -40.83 kcal/mol
-analytic -8.6240e1 -1.1445e-2 1.7851e3 3.3041e1 2.7880e1
# Range 0-350
-Vm 23.437
# Extrapol supcrt92
# Ref HDN+78
Daphnite-14A
Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O
log_k 52.2821
-delta_H -517.561 kJ/mol
# deltafH -1693.04 kcal/mol
-analytic -1.5261e2 -6.1392e-2 2.8283e4 5.1788e1 4.4137e2
# Range 0-350
-Vm 213.42
# Extrapol supcrt92
# Ref HDN+78
Daphnite-7A
Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O
log_k 55.6554
-delta_H -532.326 kJ/mol
# deltafH -1689.51 kcal/mol
-analytic -1.6430e2 -6.3160e-2 2.9499e4 5.6442e1 4.6035e2
# Range 0-300
-Vm 221.2
# Extrapol supcrt92
# Ref HDN+78
Dawsonite
NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O
log_k 4.3464
-delta_H -76.3549 kJ/mol
# deltafH -1963.96 kJ/mol
-analytic -1.1393e2 -2.3487e-2 7.1758e3 4.0900e1 1.2189e2
# Range 0-200
-Vm 59.50 # Webmineral.com
# Extrapol Constant H approx
# Ref RHF79
Delafossite
CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O
log_k -6.4172
-delta_H -18.6104 kJ/mol
# deltafH -126.904 kcal/mol
-analytic -1.5275e2 -3.5478e-2 5.1404e3 5.6437e1 8.0255e1
# Range 0-300
-Vm 27.52 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 74nau/ryz
Diaspore
AlHO2 + 3 H+ = Al+3 + 2 H2O
log_k 7.1603
-delta_H -110.42 kJ/mol
# deltafH -238.924 kcal/mol
-analytic -1.2618e2 -3.1671e-2 8.8737e3 4.5669e1 1.3850e2
# Range 0-225
-Vm 17.76
# Extrapol supcrt92
# Ref HDN+78, 95pok/hel
Dicalcium_silicate
Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O
log_k 37.1725
-delta_H -217.642 kJ/mol
# deltafH -2317.9 kJ/mol
-analytic -5.9723e1 -1.3682e-2 1.5461e4 2.1547e1 -3.7732e5
# Range 0-300
-Vm 59.11 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Diopside
CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 + 2 H2O + 2 SiO2
log_k 20.9643
-delta_H -133.775 kJ/mol
# deltafH -765.378 kcal/mol
-analytic 7.1240e1 1.5514e-2 8.1437e3 -3.0672e1 -5.6880e5
# Range 0-350
-Vm 66.09
# Extrapol supcrt92
# Ref HDN+78
Dioptase
CuSiO2(OH)2 + 2 H+ = Cu+2 + SiO2 + 2 H2O
log_k 6.0773
-delta_H -25.2205 kJ/mol
# deltafH -1358.47 kJ/mol
-analytic 2.3913e2 6.2669e-2 -5.4030e3 -9.4420e1 -9.1834e1
# Range 0-200
-Vm 48.24 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 87woo/gar
Dolomite-dis
CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3-
log_k 4.0579
-delta_H -72.2117 kJ/mol
# deltafH -553.704 kcal/mol
-analytic -3.1706e2 -9.7886e-2 1.1442e4 1.2604e2 1.7864e2
# Range 0-350
-Vm 64.39
# Extrapol supcrt92
# Ref HDN+78
Dolomite-ord
CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3-
log_k 2.5135
-delta_H -59.9651 kJ/mol
# deltafH -556.631 kcal/mol
-analytic -3.1654e2 -9.7902e-2 1.0805e4 1.2607e2 1.6870e2
# Range 0-350
-Vm 64.34
# Extrapol supcrt92
# Ref HDN+78
Enstatite
MgSiO3 + 2 H+ = H2O + Mg+2 + SiO2
log_k 11.3269
-delta_H -82.7302 kJ/mol
# deltafH -369.686 kcal/mol
-analytic -4.9278e1 -3.2832e-3 9.5205e3 1.4437e1 -5.4324e5
# Range 0-350
-Vm 31.276
# Extrapol supcrt92
# Ref HDN+78
Epidote
Ca2FeAl2Si3O12OH + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O
log_k 32.9296
-delta_H -386.451 kJ/mol
# deltafH -1543.99 kcal/mol
-analytic -2.6187e1 -3.6436e-2 1.9351e4 3.3671 -3.0319e5
# Range 0-350
-Vm 139.2
# Extrapol supcrt92
# Ref HDN+78
Epidote-ord
FeCa2Al2(OH)(SiO4)3 + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O
log_k 32.9296
-delta_H -386.351 kJ/mol
# deltafH -1544.02 kcal/mol
-analytic 1.9379e1 -3.2870e-2 1.5692e4 -1.1901e1 2.4485e2
# Range 0-350
-Vm 139.2
# Extrapol supcrt92
# Ref HDN+78
Eskolaite
Cr2O3 + 2 H2O + 1.5 O2 = 2 CrO4-2 + 4 H+
log_k -9.1306
-delta_H -32.6877 kJ/mol
# deltafH -1139.74 kJ/mol
-analytic -2.0411e2 -1.2809e-1 2.2197e3 9.1186e1 3.4697e1
# Range 0-300
-Vm 29.09 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Ettringite
Ca6Al2(SO4)3(OH)12:26H2O + 12 H+ = 2 Al+3 + 3 SO4-2 + 6 Ca+2 + 38 H2O
log_k 62.5362
-delta_H -382.451 kJ/mol
# deltafH -4193 kcal/mol
-analytic -1.0576e3 -1.1585e-1 5.9580e4 3.8585e2 1.0121e3
# Range 0-200
-Vm 697.28 # Webmineral.com
# Extrapol Constant H approx
# Ref 82sar/bar
Eu
Eu + 3 H+ + 0.75 O2 = Eu+3 + 1.5 H2O
log_k 165.1443
-delta_H -1025.08 kJ/mol
# deltafH 0 kJ/mol
-analytic -6.5749e1 -2.8921e-2 5.4018e4 2.3561e1 8.4292e2
# Range 0-300
-Vm 28.97 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 85rar 2
Eu(OH)3
Eu(OH)3 + 3 H+ = Eu+3 + 3 H2O
log_k 15.3482
-delta_H -126.897 kJ/mol
# deltafH -1336.04 kJ/mol
-analytic -6.3077e1 -6.1421e-3 8.7323e3 2.0595e1 1.4831e+2
# Range 0-200
-Vm 38.44 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 87rar 2
Eu2(SO4)3:8H2O
Eu2(SO4)3:8H2O = 2 Eu+3 + 3 SO4-2 + 8 H2O
log_k -10.8524
-delta_H -86.59 kJ/mol
# deltafH -6139.77 kJ/mol
-analytic -5.6582e1 -3.8846e-2 3.3821e3 1.8561e1 5.7452e1
# Range 0-200
-Vm 245.41 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 85rar 2
Eu2O3(cubic)
Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O
log_k 51.7818
-delta_H -406.403 kJ/mol
# deltafH -1661.96 kJ/mol
-analytic -5.3469e1 -1.2554e-2 2.1925e4 1.4324e1 3.7233e2
# Range 0-200
-Vm 48.29 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 85rar 2
Eu2O3(monoclinic)
Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O
log_k 53.3936
-delta_H -417.481 kJ/mol
# deltafH -1650.88 kJ/mol
-analytic -5.4022e1 -1.2627e-2 2.2508e4 1.4416e1 3.8224e2
# Range 0-200
-Vm 44.02 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 85rar 2
Eu3O4
Eu3O4 + 8 H+ = Eu+2 + 2 Eu+3 + 4 H2O
log_k 87.0369
-delta_H -611.249 kJ/mol
# deltafH -2270.56 kJ/mol
-analytic -1.1829e2 -2.0354e-2 3.4981e4 3.8007e1 5.9407e2
# Range 0-200
-Vm 64.15 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 85rar 2
EuCl2
EuCl2 = Eu+2 + 2 Cl-
log_k 5.9230
-delta_H -39.2617 kJ/mol
# deltafH -822.5 kJ/mol
-analytic -2.5741e1 -2.4956e-2 1.5713e3 1.3670e1 2.6691e1
# Range 0-200
-Vm 45.49 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 87rar 2
EuCl3
EuCl3 = Eu+3 + 3 Cl-
log_k 19.7149
-delta_H -170.861 kJ/mol
# deltafH -935.803 kJ/mol
-analytic 3.2865e1 -3.1877e-2 4.9792e3 -8.2294 8.4542e1
# Range 0-200
-Vm 52.83 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 85rar 2
EuCl3:6H2O
EuCl3:6H2O = Eu+3 + 3 Cl- + 6 H2O
log_k 4.9090
-delta_H -40.0288 kJ/mol
# deltafH -2781.66 kJ/mol
-analytic -1.0987e2 -2.9851e-2 4.9991e3 4.3198e1 8.4930e1
# Range 0-200
-Vm 151.22 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 85rar 2
EuOCl
EuOCl + 2 H+ = Cl- + Eu+3 + H2O
log_k 15.6683
-delta_H -147.173 kJ/mol
# deltafH -911.17 kJ/mol
-analytic -7.7446 -1.4960e-2 6.6242e3 2.2813 1.1249e2
# Range 0-200
-Vm 31.68 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 87rar 2
EuS
EuS + H+ = Eu+2 + HS-
log_k 14.9068
-delta_H -96.4088 kJ/mol
# deltafH -447.302 kJ/mol
-analytic -4.1026e1 -1.5582e-2 5.7842e3 1.6639e1 9.8238e1
# Range 0-200
-Vm 32.03 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 85rar 2
EuSO4
EuSO4 = Eu+2 + SO4-2
log_k -8.8449
-delta_H 33.873 kJ/mol
# deltafH -1471.08 kJ/mol
-analytic 3.0262e-1 -1.7571e-2 -3.0392e3 2.5356 -5.1610e1
# Range 0-200
-Vm 49.71 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 85rar 2
Eucryptite
LiAlSiO4 + 4 H+ = Al+3 + Li+ + SiO2 + 2 H2O
log_k 13.6106
-delta_H -141.818 kJ/mol
# deltafH -2124.41 kJ/mol
-analytic -2.2213 -8.2498e-3 6.4838e3 -1.4183 1.0117e2
# Range 0-300
-Vm 53.63 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Fayalite
Fe2SiO4 + 4 H+ = SiO2 + 2 Fe+2 + 2 H2O
log_k 19.1113
-delta_H -152.256 kJ/mol
# deltafH -354.119 kcal/mol
-analytic 1.3853e1 -3.5501e-3 7.1496e3 -6.8710e0 -6.3310e4
# Range 0-350
-Vm 46.39
# Extrapol supcrt92
# Ref HDN+78
Fe
Fe + 2 H+ + 0.5 O2 = Fe+2 + H2O
log_k 59.0325
-delta_H -372.029 kJ/mol
# deltafH 0 kcal/mol
-analytic -6.2882e1 -2.0379e-2 2.0690e4 2.3673e1 3.2287e2
# Range 0-350
-Vm 7.092 # thermo.com.V8.R6+.tdat
# Extrapol supcrt92
# Ref RHF79
Fe(OH)2
Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O
log_k 13.9045
-delta_H -95.4089 kJ/mol
# deltafH -568.525 kJ/mol
-analytic -8.6666e1 -1.8440e-2 7.5723e3 3.2597e1 1.1818e2
# Range 0-300
-Vm 26.43 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Fe(OH)3
Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
log_k 5.6556
-delta_H -84.0824 kJ/mol
# deltafH -823.013 kJ/mol
-analytic -1.3316e2 -3.1284e-2 7.9753e3 4.9052e1 1.2449e2
# Range 0-300
-Vm 34.36 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Fe2(SO4)3
Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2
log_k 3.2058
-delta_H -250.806 kJ/mol
# deltafH -2577.16 kJ/mol
-analytic -5.8649e2 -2.3718e-1 2.2736e4 2.3601e2 3.5495e2
# Range 0-300
-Vm 130.77 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref RHF79
FeO
FeO + 2 H+ = Fe+2 + H2O
log_k 13.5318
-delta_H -106.052 kJ/mol
# deltafH -65.02 kcal/mol
-analytic -7.8750e1 -1.8268e-2 7.6852e3 2.9074e1 1.1994e2
# Range 0-350
-Vm 12
# Extrapol supcrt92
# Ref HDN+78
FeSO4
FeSO4 = Fe+2 + SO4-2
log_k 2.6565
-delta_H -73.0878 kJ/mol
# deltafH -928.771 kJ/mol
-analytic -2.0794e2 -7.6891e-2 7.8705e3 8.3685e1 1.2287e2
# Range 0-300
-Vm 41.58 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Ferrite-Ca
CaFe2O4 + 8 H+ = Ca+2 + 2 Fe+3 + 4 H2O
log_k 21.5217
-delta_H -264.738 kJ/mol
# deltafH -363.494 kcal/mol
-analytic -2.8472e2 -7.5870e-2 2.0688e4 1.0485e2 3.2289e2
# Range 0-300
-Vm 44.98 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 82sar/bar
Ferrite-Cu
CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O
log_k 10.3160
-delta_H -211.647 kJ/mol
# deltafH -965.178 kJ/mol
-analytic -3.1271e2 -7.9976e-2 1.8818e4 1.1466e2 2.9374e2
# Range 0-300
-Vm 44.53 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Ferrite-Dicalcium
Ca2Fe2O5 + 10 H+ = 2 Ca+2 + 2 Fe+3 + 5 H2O
log_k 56.8331
-delta_H -475.261 kJ/mol
# deltafH -2139.26 kJ/mol
-analytic -3.6277e2 -9.5015e-2 3.3898e4 1.3506e2 5.2906e2
# Range 0-300
-Vm 67.18 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref RHF79
Ferrite-Mg
MgFe2O4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O
log_k 21.0551
-delta_H -280.056 kJ/mol
# deltafH -1428.42 kJ/mol
-analytic -2.8297e2 -7.4820e-2 2.1333e4 1.0295e2 3.3296e2
# Range 0-300
-Vm 44.57 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref RHF79
Ferrite-Zn
ZnFe2O4 + 8 H+ = Zn+2 + 2 Fe+3 + 4 H2O
log_k 11.7342
-delta_H -226.609 kJ/mol
# deltafH -1169.29 kJ/mol
-analytic -2.9809e2 -7.7263e-2 1.9067e4 1.0866e2 2.9761e2
# Range 0-300
-Vm 45.23 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Ferrosilite
FeSiO3 + 2 H+ = Fe+2 + H2O + SiO2
log_k 7.4471
-delta_H -60.6011 kJ/mol
# deltafH -285.658 kcal/mol
-analytic 9.0041 3.7917e-3 5.1625e3 -6.3009 -3.9565e5
# Range 0-350
-Vm 32.952
# Extrapol supcrt92
# Ref HDN+78
Forsterite
Mg2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mg+2
log_k 27.8626
-delta_H -205.614 kJ/mol
# deltafH -520 kcal/mol
-analytic -7.6195e1 -1.4013e-2 1.4763e4 2.5090e1 -3.0379e5
# Range 0-350
-Vm 43.79
# Extrapol supcrt92
# Ref HDN+78
Foshagite
Ca4Si3O9(OH)2:0.5H2O + 8 H+ = 3 SiO2 + 4 Ca+2 + 5.5 H2O
log_k 65.9210
-delta_H -359.839 kJ/mol
# deltafH -1438.27 kcal/mol
-analytic 2.9983e1 5.5272e-3 2.3427e4 -1.3879e1 -8.9461e5
# Range 0-300
-Vm 154.23 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 82sar/bar
Gd
Gd + 3 H+ + 0.75 O2 = Gd+3 + 1.5 H2O
log_k 180.7573
-delta_H -1106.67 kJ/mol
# deltafH 0 kJ/mol
-analytic -3.3949e2 -6.5698e-2 7.4278e4 1.2189e2 -9.7055e5
# Range 0-300
-Vm 19.89 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref RHF79
Gehlenite
Ca2Al2SiO7 + 10 H+ = SiO2 + 2 Al+3 + 2 Ca+2 + 5 H2O
log_k 56.2997
-delta_H -489.934 kJ/mol
# deltafH -951.225 kcal/mol
-analytic -2.1784e2 -6.7200e-2 2.9779e4 7.8488e1 4.6473e2
# Range 0-350
-Vm 90.24
# Extrapol supcrt92
# Ref HDN+78
Gibbsite
Al(OH)3 + 3 H+ = Al+3 + 3 H2O
log_k 7.7560
-delta_H -102.788 kJ/mol
# deltafH -309.065 kcal/mol
-analytic -1.1403e2 -3.6453e-2 7.7236e3 4.3134e1 1.2055e2
# Range 0-150
-Vm 31.956
# Extrapol supcrt92
# Ref HDN+78, 95pok/hel
Goethite
FeOOH + 3 H+ = Fe+3 + 2 H2O
log_k 0.5345
-delta_H -61.9291 kJ/mol
# deltafH -559.328 kJ/mol
-analytic -6.0331e1 -1.0847e-2 4.7759e3 1.9429e1 8.1122e1
# Range 0-200
-Vm 20.82
# Extrapol supcrt92, Constant H approx
# Ref Sho09, MLS+03, RHF79 match
Greenalite
Fe3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Fe+2 + 5 H2O
log_k 22.6701
-delta_H -165.297 kJ/mol
# deltafH -787.778 kcal/mol
-analytic -1.4187e1 -3.8377e-3 1.1710e4 1.6442 -4.8290e5
# Range 0-350
-Vm 115
# Extrapol supcrt92
# Ref HDN+78, 78wol, Wilson+06 match
Grossular
Ca3Al2(SiO4)3 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 SiO2 + 6 H2O
log_k 51.9228
-delta_H -432.006 kJ/mol
# deltafH -1582.74 kcal/mol
-analytic 2.9389e1 -2.2478e-2 2.0323e4 -1.4624e1 -2.5674e5
# Range 0-350
-Vm 125.3
# Extrapol supcrt92
# Ref HDN+78
Gypsum
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
log_k -4.4823
-delta_H -1.66746 kJ/mol
# deltafH -2022.69 kJ/mol
-analytic -2.4417e2 -8.3329e-2 5.5958e3 9.9301e1 8.7389e1
# Range 0-300
-Vm 74.69 # Marion+05
# Extrapol Cp integration
# Ref RHF79
Gyrolite
Ca2Si3O7(OH)2:1.5H2O + 4 H+ = 2 Ca+2 + 3 SiO2 + 4.5 H2O
log_k 22.9099
-delta_H -82.862 kJ/mol
# deltafH -1176.55 kcal/mol
-analytic -2.4416e1 1.4646e-2 1.6181e4 2.3723 -1.5369e6
# -Range 0-300
-Vm 136.85 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 82sar/bar
Halite
NaCl = Cl- + Na+
log_k 1.5855
-delta_H 3.7405 kJ/mol
# deltafH -98.26 kcal/mol
-analytic -1.0163e2 -3.4761e-2 2.2796e3 4.2802e1 3.5602e1
# Range 0-350
-Vm 27.015
# Extrapol supcrt92
# Ref HDN+78
Hatrurite
Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O
log_k 73.4056
-delta_H -434.684 kJ/mol
# deltafH -700.234 kcal/mol
-analytic -4.5448e1 -1.9998e-2 2.3800e4 1.8494e1 -7.3385e4
# Range 0-300
-Vm 75.60 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 82sar/bar
Hausmannite
Mn3O4 + 8 H+ = Mn+2 + 2 Mn+3 + 4 H2O
log_k 10.1598
-delta_H -268.121 kJ/mol
# deltafH -1387.83 kJ/mol
-analytic -2.0600e2 -2.2214e-2 2.0160e4 6.2700e1 3.1464e2
# Range 0-300
-Vm 48.07 # Webmineral.com
# Extrapol Cp integration
# Ref RHF79
Heazlewoodite
Ni3S2 + 4 H+ + 0.5 O2 = H2O + 2 HS- + 3 Ni+2
log_k 28.2477
-delta_H -270.897 kJ/mol
# deltafH -203.012 kJ/mol
-analytic -3.5439e2 -1.1740e-1 2.1811e4 1.3919e2 3.4044e2
# Range 0-300
-Vm 40.95 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Hedenbergite
CaFe(SiO3)2 + 4 H+ = Ca+2 + Fe+2 + 2 H2O + 2 SiO2
log_k 19.6060
-delta_H -124.507 kJ/mol
# deltafH -678.276 kcal/mol
-analytic -1.9473e1 1.5288e-3 1.2910e4 2.1729 -9.0058e5
# Range 0-350
-Vm 68.27
# Extrapol supcrt92
# Ref HDN+78
Hematite
Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
log_k 0.1086
-delta_H -129.415 kJ/mol
# deltafH -197.72 kcal/mol
-analytic -2.2015e2 -6.0290e-2 1.1812e4 8.0253e1 1.8438e2
# Range 0-350
-Vm 30.274
# Extrapol supcrt92
# Ref HDN+78
Hercynite
FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O
log_k 28.8484
-delta_H -345.961 kJ/mol
# deltafH -1966.45 kJ/mol
-analytic -3.1848e2 -7.9501e-2 2.5892e4 1.1483e2 4.0412e2
# Range 0-300
-Vm 40.75 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref RHF79
Hillebrandite
Ca2SiO3(OH)2:0.17H2O + 4 H+ = SiO2 + 2 Ca+2 + 3.17 H2O
log_k 36.8190
-delta_H -203.074 kJ/mol
# deltafH -637.404 kcal/mol
-analytic -1.9360e1 -7.5176e-3 1.1947e4 8.0558 -1.4504e5
# Range 0-300
-Vm 71.79 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 82sar/bar
Huntite
CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3-
log_k 10.3010
-delta_H -171.096 kJ/mol
# deltafH -1082.6 kcal/mol
-analytic -6.5e2 -1.9671e-1 2.4815e4 2.5688e2 3.8740e2
# Range 0-350
-Vm 122.9
# Extrapol supcrt92
# Ref HDN+78
Hydromagnesite
Mg5(CO3)4(OH)2:4H2O + 6 H+ = 4 HCO3- + 5 Mg+2 + 6 H2O
log_k 30.8539
-delta_H -289.696 kJ/mol
# deltafH -1557.09 kcal/mol
-analytic -7.9288e2 -2.1448e-1 3.6749e4 3.0888e2 5.7367e2
# Range 0-350
-Vm 208.8
# Extrapol supcrt92
# Ref HDN+78
Hydrophilite
CaCl2 = Ca+2 + 2 Cl-
log_k 11.7916
-delta_H -81.4545 kJ/mol
# deltafH -795.788 kJ/mol
-analytic -2.2278e2 -8.1414e-2 9.0298e3 9.2349e1 1.4097e2
# Range 0-300
-Vm 49.99 # Webmineral.com
# Extrapol Cp integration
# Ref RHF79
Hydroxyapatite
Ca5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2
log_k -3.0746
-delta_H -191.982 kJ/mol
# deltafH -6685.52 kJ/mol
-analytic -8.5221e2 -2.9430e-1 2.8125e4 3.4044e2 4.3911e2
# Range 0-300
-Vm 128.9
# Extrapol Cp integration
# Ref RHF79
Ice
H2O = H2O
log_k 0.1387
-delta_H 6.74879 kJ/mol
# deltafH -69.93 kcal/mol
-analytic -2.3260e1 4.7948e-4 7.7351e2 8.3499 1.3143e1
# Range 0-200
-Vm 19.635 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 87kee/rup
Ilmenite
FeTiO3 + 2 H+ + H2O = Fe+2 + Ti(OH)4
log_k 0.9046
# deltafH -1236.65 kJ/mol
-Vm 32.15 # Webmineral.com
# Ref RHF79
Jadeite
NaAl(SiO3)2 + 4 H+ = Al+3 + Na+ + 2 H2O + 2 SiO2
log_k 8.3888
-delta_H -84.4415 kJ/mol
# deltafH -722.116 kcal/mol
-analytic 1.5934 5.0757e-3 9.5602e3 -7.0164 -8.4454e5
# Range 0-350
-Vm 60.4
# Extrapol supcrt92
# Ref HDN+78
Jarosite
KFe3(SO4)2(OH)6 + 6 H+ = K+ + 2 SO4-2 + 3 Fe+3 + 6 H2O
log_k -9.3706
-delta_H -191.343 kJ/mol
# deltafH -894.79 kcal/mol
-analytic -1.0813e2 -5.0381e-2 9.6893e3 3.2832e1 1.6457e2
# Range 0-200
-Vm 162.07 # Webmineral.com
# Extrapol Constant H approx
# Ref 75kas/bor
K
K + H+ + 0.25 O2 = 0.5 H2O + K+
log_k 70.9861
-delta_H -392.055 kJ/mol
# deltafH 0 kJ/mol
-analytic -3.1102e1 -1.0003e-2 2.1338e4 1.3534e1 3.3296e2
# Range 0-300
-Vm 45.94 # Webelements.com
# Extrapol Cp integration
# Ref CWM89
K-Feldspar
KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2
log_k -0.2753
-delta_H -23.9408 kJ/mol
# deltafH -949.188 kcal/mol
-analytic -1.0684 1.3111e-2 1.1671e4 -9.9129 -1.5855e6
# Range 0-350
-Vm 108.87
# Extrapol supcrt92
# Ref HDN+78
K2O
K2O + 2 H+ = H2O + 2 K+
log_k 84.0405
-delta_H -427.006 kJ/mol
# deltafH -86.8 kcal/mol
-analytic -1.8283e1 -5.2255e-3 2.3184e4 1.0553e1 3.6177e2
# Range 0-350
-Vm 40.085 # gfw/density
# Extrapol supcrt92
# Ref HDN+78
KAl(SO4)2
KAl(SO4)2 = Al+3 + K+ + 2 SO4-2
log_k 3.3647
-delta_H -139.485 kJ/mol
# deltafH -2470.29 kJ/mol
-analytic -4.2785e2 -1.6303e-1 1.5311e4 1.7312e2 2.3904e2
# Range 0-300
-Vm 146.71 # gfw/density
# Extrapol Cp integration
# Ref RHF79
Kalsilite
KAlSiO4 + 4 H+ = Al+3 + K+ + SiO2 + 2 H2O
log_k 10.8987
-delta_H -108.583 kJ/mol
# deltafH -509.408 kcal/mol
-analytic -6.7595 -7.4301e-3 6.5380e3 1.8999e-1 -2.2880e5
# Range 0-350
-Vm 59.89
# Extrapol supcrt92
# Ref HDN+78
Kaolinite
Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 SiO2 + 5 H2O
log_k 6.8101
-delta_H -151.779 kJ/mol
# deltafH -982.221 kcal/mol
-analytic 1.6835e1 -7.8939e-3 7.7636e3 -1.2190e1 -3.2354e5
# Range 0-350
-Vm 99.52
# Extrapol supcrt92
# Ref HDN+78 differ by 1.6 log K at 0C, 0.4 log K at 350C
KerogenC128
C128H68O7 + 141.5 O2 = 128 CO2 + 34 H2O
log_k 10740.654
-delta_H -14623.902 kcal/mol
-analytic 23405.37 -54.726 0 0 0 0.041
# Range 0-350
-Vm 1320.7
# Extrapol supcrt92
# Ref RH98, Hel+09
KerogenC292
C292H288O12 + 358 O2 = 292 CO2 + 144 H2O
log_k 27153.69
-delta_H -36994.127 kcal/mol
-analytic 59184.26 -138.37 0 0 0 0.10
# Range 0-350
-Vm 3398.2
# Extrapol supcrt92
# Ref RH98, Hel+09
KerogenC515
C515H596O72 + 628 O2 = 515 CO2 + 298 H2O
log_k 48112.16
-delta_H -65346.703 kcal/mol
-analytic 104660.55 -244.27 0 0 0 0.183
# Range 0-350
-Vm 6989.3
# Extrapol supcrt92
# Ref RH98, Hel+09
Kyanite
Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O
log_k 15.6740
-delta_H -230.919 kJ/mol
# deltafH -616.897 kcal/mol
-analytic -7.3335e1 -3.2853e-2 1.2166e4 2.3412e1 1.8986e2
# Range 0-175
-Vm 44.09
# Extrapol supcrt92
# Ref HDN+78
Larnite
Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O
log_k 38.4665
-delta_H -227.061 kJ/mol
# deltafH -551.74 kcal/mol
-analytic 2.6900e1 -2.1833e-3 1.0900e4 -9.5257 -7.2537e4
# Range 0-300
-Vm 51.6 # HDN+78
# Extrapol Cp integration
# Ref 82sar/bar
Lawrencite
FeCl2 = Fe+2 + 2 Cl-
log_k 9.0945
-delta_H -84.7665 kJ/mol
# deltafH -341.65 kJ/mol
-analytic -2.2798e2 -8.1819e-2 9.2620e3 9.3097e1 1.4459e2
# Range 0-300
-Vm 40.31 # Webmineral.com
# Extrapol Cp integration
# Ref RHF79
Lawsonite
CaAl2Si2O7(OH)2:H2O + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 6 H2O
log_k 22.2132
-delta_H -244.806 kJ/mol
# deltafH -1158.1 kcal/mol
-analytic 1.3995e1 -1.7668e-2 1.0119e4 -8.3100 1.5789e2
# Range 0-350
-Vm 101.32
# Extrapol supcrt92
# Ref HDN+78
Li
Li + H+ +0.25 O2 = 0.5 H2O + Li+
log_k 72.7622
-delta_H -418.339 kJ/mol
# deltafH 0 kJ/mol
-analytic -1.0227e2 -1.8118e-2 2.6262e4 3.8056e1 -1.6166e5
# Range 0-300
-Vm 13.017 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref CWM89
Lime
CaO + 2 H+ = Ca+2 + H2O
log_k 32.5761
-delta_H -193.832 kJ/mol
# deltafH -151.79 kcal/mol
-analytic -7.2686e1 -1.7654e-2 1.2199e4 2.8128e1 1.9037e2
# Range 0-350
-Vm 16.764
# Extrapol supcrt92
# Ref HDN+78
Linnaeite
Co3S4 + 4 H+ = Co+2 + 2 Co+3 + 4 HS-
log_k -106.9017
-delta_H 420.534 kJ/mol
# deltafH -85.81 kcal/mol
-analytic -6.0034e2 -2.0179e-1 -9.2145e3 2.3618e2 -1.4361e2
# Range 0-300
-Vm 63.55 # Webmineral.com
# Extrapol Cp integration
# Ref 78vau/cra
Lizardite
Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O
log_k 30.560
-analytic 7.886e1 -2.108e-1 0 0 0 1.637e-4
# Range 0-300
-Vm 107.31
# Extrapol supcrt92
# Ref Wilson+06
Lopezite
K2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 K+
log_k -17.4366
-delta_H 81.9227 kJ/mol
# deltafH -493.003 kcal/mol
-analytic 7.8359e1 -2.2908e-2 -9.3812e3 -2.3245e1 -1.5933e2
# Range 0-200
-Vm 109.93 # thermo.com.V8.R6+.tdat
# Extrapol Constant H Approx
# Ref 76del/hal
Magnesiochromite
MgCr2O4 + 8 H+ = Mg+2 + 2 Cr+3 + 4 H2O
log_k 21.6927
-delta_H -302.689 kJ/mol
# deltafH -1783.6 kJ/mol
-analytic -1.7376e2 -8.7429e-3 2.1600e4 5.0762e1 3.6685e2
# Range 0-200
-Vm 43.564 # thermo.com.V8.R6+.tdat
# Extrapol Constant H Approx
# Ref WEP+82
Magnesite
MgCO3 + H+ = HCO3- + Mg+2
log_k 2.2936
-delta_H -44.4968 kJ/mol
# deltafH -265.63 kcal/mol
-analytic -1.6665e2 -4.9469e-2 6.4344e3 6.5506e1 1.0045e2
# Range 0-350
-Vm 28.018
# Extrapol supcrt92
# Ref HDN+78
Magnetite
Fe3O4 + 8 H+ = Fe+2 + 2 Fe+3 + 4 H2O
log_k 10.4724
-delta_H -216.597 kJ/mol
# deltafH -267.25 kcal/mol
-analytic -3.0510e2 -7.9919e-2 1.8709e4 1.1178e2 2.9203e2
# Range 0-350
-Vm 44.524
# Extrapol supcrt92
# Ref HDN+78
Malachite
Cu2CO3(OH)2 + 3 H+ = HCO3- + 2 Cu+2 + 2 H2O
log_k 5.9399
-delta_H -76.2827 kJ/mol
# deltafH -251.9 kcal/mol
-analytic -2.7189e2 -6.9454e-2 1.1451e4 1.0511e2 1.7877e2
# Range 0-350
-Vm 54.86
# Extrapol supcrt92
# Ref HDN+78
Manganosite
MnO + 2 H+ = H2O + Mn+2
log_k 17.9240
-delta_H -121.215 kJ/mol
# deltafH -92.07 kcal/mol
-analytic -8.4114e1 -1.8490e-2 8.7792e3 3.1561e1 1.3702e2
# Range 0-350
-Vm 13.221
# Extrapol supcrt92
# Ref HDN+78
Margarite
CaAl4Si2O10(OH)2 + 14 H+ = Ca+2 + 2 SiO2 + 4 Al+3 + 8 H2O
log_k 41.0658
-delta_H -522.192 kJ/mol
# deltafH -1485.8 kcal/mol
-analytic -2.3138e2 -8.2788e-2 3.0154e4 7.9148e1 4.7060e2
# Range 0-350
-Vm 129.4
# Extrapol supcrt92
# Ref HDN+78 differ by 3.3 log K at 0C, 1.1 log K at 350C
Maximum_Microcline
KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2
log_k -0.2753
-delta_H -23.9408 kJ/mol
# deltafH -949.188 kcal/mol
-analytic -9.4387 1.3561e-2 1.2656e4 -7.4925 -1.6795e6
# Range 0-350
-Vm 108.741
# Extrapol supcrt92
# Ref HDN+78
Mayenite
Ca12Al14O33 + 66 H+ = 12 Ca+2 + 14 Al+3 + 33 H2O
log_k 494.2199
-delta_H -4056.77 kJ/mol
# deltafH -4644 kcal/mol
-analytic -1.4778e3 -2.9898e-1 2.4918e5 4.9518e2 4.2319e3
# Range 0-200
-Vm 517.41 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 82sar/bar
Melanterite
FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O
log_k -2.3490
-delta_H 11.7509 kJ/mol
# deltafH -3014.48 kJ/mol
-analytic -2.6230e2 -7.2469e-2 6.5854e3 1.0484e2 1.0284e2
# Range 0-300
-Vm 146.48 # Marion+08
# Extrapol Cp integration
# Ref RHF79
Merwinite
MgCa3(SiO4)2 + 8 H+ = Mg+2 + 2 SiO2 + 3 Ca+2 + 4 H2O
log_k 68.5140
-delta_H -430.069 kJ/mol
# deltafH -1090.8 kcal/mol
-analytic -2.2524e2 -4.2525e-2 3.5619e4 7.9984e1 -9.8259e5
# Range 0-350
-Vm 104.4
# Extrapol supcrt92
# Ref HDN+78
Mg
Mg + 2 H+ + 0.5 O2 = H2O + Mg+2
log_k 122.5365
-delta_H -745.731 kJ/mol
# deltafH 0 kJ/mol
-analytic -6.5988e1 -1.9356e-2 4.0318e4 2.3862e1 6.2914e2
# Range 0-300
-Vm 13.996 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref CWM89
MgOHCl
MgOHCl + H+ = Cl- + H2O + Mg+2
log_k 15.9138
-delta_H -118.897 kJ/mol
# deltafH -191.2 kcal/mol
-analytic -1.6614e2 -4.9715e-2 1.0311e4 6.5578e1 1.6093e2
# Range 0-300
-Vm 33.23 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 73bar/kna
MgSO4
MgSO4 = Mg+2 + SO4-2
log_k 4.8781
-delta_H -90.6421 kJ/mol
# deltafH -1284.92 kJ/mol
-analytic -2.2439e2 -7.9688e-2 9.3058e3 8.9622e1 1.4527e2
# Range 0-300
-Vm 45.25 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Millerite
NiS + H+ = HS- + Ni+2
log_k -8.0345
-delta_H 12.089 kJ/mol
# deltafH -82.171 kJ/mol
-analytic -1.4848e2 -4.8834e-2 2.6981e3 5.8976e1 4.2145e1
# Range 0-300
-Vm 16.89 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Minnesotaite
Fe3Si4O10(OH)2 + 6 H+ = 3 Fe+2 + 4 H2O + 4 SiO2
log_k 13.9805
-delta_H -105.211 kJ/mol
# deltafH -1153.37 kcal/mol
-analytic -1.8812e1 1.7261e-2 1.9804e4 -6.4410 -2.0433e6
# Range 0-300
-Vm 147.86 # HDN+78
# Extrapol Cp integration
# Ref 78wol, Wilson+06 differ by 2.6 log K at 0C, 1.6 log K at 350C
Mirabilite
Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
log_k -1.1398
-delta_H 79.4128 kJ/mol
# deltafH -4328 kJ/mol
-analytic -2.1877e2 -3.6692e-3 5.9214e3 8.0361e1 1.0063e2
# Range 0-200
-Vm 219.80 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref RHF79
Mn
Mn + 2 H+ + 0.5 O2 = H2O + Mn+2
log_k 82.9505
-delta_H -500.369 kJ/mol
# deltafH 0 kJ/mol
-analytic -6.5558e1 -2.0429e-2 2.7571e4 2.5098e1 4.3024e2
# Range 0-300
-Vm 7.354 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref RHF79
Mn(OH)2(am)
Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
log_k 15.3102
-delta_H -97.1779 kJ/mol
# deltafH -695.096 kJ/mol
-analytic -7.8518e1 -7.5357e-3 8.0198e3 2.7955e1 1.3621e2
# Range 0-200
-Vm 22.36 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref WEP+82
MnCl2:2H2O
MnCl2:2H2O = Mn+2 + 2 Cl- + 2 H2O
log_k 4.0067
-delta_H -34.4222 kJ/mol
# deltafH -1092.01 kJ/mol
-analytic -6.2823e1 -2.3959e-2 2.9931e3 2.5834e1 5.0850e1
# Range 0-200
-Vm 71.12 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref WEP+82
MnCl2:4H2O
MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O
log_k 2.7563
-delta_H -10.7019 kJ/mol
# deltafH -1687.41 kJ/mol
-analytic -1.1049e2 -2.3376e-2 4.0458e3 4.3097e1 6.8742e1
# Range 0-200
-Vm 98.46 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref WEP+82
MnCl2:H2O
MnCl2:H2O = H2O + Mn+2 + 2 Cl-
log_k 5.5517
-delta_H -50.8019 kJ/mol
# deltafH -789.793 kJ/mol
-analytic -4.5051e1 -2.5923e-2 2.8739e3 1.9674e1 4.8818e1
# Range 0-200
-Vm 42.27 # gfw/density
# Extrapol Constant H approx
# Ref WEP+82
MnSO4
MnSO4 = Mn+2 + SO4-2
log_k 2.6561
-delta_H -64.8718 kJ/mol
# deltafH -1065.33 kJ/mol
-analytic -2.3088e2 -8.2694e-2 8.1653e3 9.3256e1 1.2748e2
# Range 0-300
-Vm 46.46 # gfw/density
# Extrapol Cp integration
# Ref RHF79
Mo
Mo + 1.5 O2 + H2O = MoO4-2 + 2 H+
log_k 109.3230
-delta_H -693.845 kJ/mol
# deltafH 0 kJ/mol
-analytic -2.0021e2 -8.3006e-2 4.1629e4 8.0219e1 -3.4570e5
# Range 0-300
-Vm 9.387 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref RHF79
Molysite
FeCl3 = Fe+3 + 3 Cl-
log_k 13.5517
-delta_H -151.579 kJ/mol
# deltafH -399.24 kJ/mol
-analytic -3.1810e2 -1.2357e-1 1.3860e4 1.3010e2 2.1637e2
# Range 0-300
-Vm 55.86 # Webmineral.com
# Extrapol Cp integration
# Ref RHF79
Monohydrocalcite
CaCO3:H2O + H+ = Ca+2 + H2O + HCO3-
log_k 2.6824
-delta_H -20.5648 kJ/mol
# deltafH -1498.29 kJ/mol
-analytic -7.2614e1 -1.7217e-2 3.1850e3 2.8185e1 5.4111e1
# Range 0-200
-Vm 49.62 # Webmineral.com
# Extrapol Constant H approx
# Ref RHF79
Monticellite
CaMgSiO4 + 4 H+ = Ca+2 + Mg+2 + SiO2 + 2 H2O
log_k 29.5852
-delta_H -195.711 kJ/mol
# deltafH -540.8 kcal/mol
-analytic 1.5730e1 -3.5567e-3 9.0789e3 -6.3007 1.4166e2
# Range 0-300
-Vm 51.47
# Extrapol supcrt92
# Ref HDN+78
Montmor-Ca
Ca.175Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.175 Ca+2 + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2
log_k 2.4952
-delta_H -100.154 kJ/mol
# deltafH -1361.5 kcal/mol
-analytic 2.459e1 -9.080e-2 0 0 0 5.223e-5
# Range 0-300
-Vm 136.007
# Extrapol supcrt92, Cp integration
# Ref Catalano13, 88db 3 match
Montmor-K
K.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 K+ + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2
log_k 2.1423
-delta_H -88.184 kJ/mol
# deltafH -1362.83 kcal/mol
-analytic 2.022e1 -7.624e-2 0 0 0 4.102e-5
# Range 0-300
-Vm 140.140
# Extrapol supcrt92, Cp integration
# Ref Catalano13, 88db 3 match
Montmor-Mg
Mg.525Al1.65Si4O10(OH)2 + 6 H+ = 0.525 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2
log_k 2.3879
-delta_H -102.608 kJ/mol
# deltafH -1357.87 kcal/mol
-analytic 2.381e1 -9.031e-2 0 0 0 5.203e-5
# Range 0-300
-Vm 135.042
# Extrapol supcrt92, Cp integration
# Ref Catalano13, 88db 3 match
Montmor-Na
Na.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 Mg+2 + 0.35 Na+ + 1.65 Al+3 + 4 H2O + 4 SiO2
log_k 2.4844
-delta_H -93.2165 kJ/mol
# deltafH -1360.69 kcal/mol
-analytic 2.348e1 -8.604e-2 0 0 0 4.951e-5
# Range 0-300
-Vm 137.449
# Extrapol supcrt92, Cp integration
# Ref Catalano13, 88db 3 match, but differ from Wilson+06 by 3.4 log K at 0C, 1.7 log K at 300C
Morenosite
NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O
log_k -2.0140
-delta_H 12.0185 kJ/mol
# deltafH -2976.46 kJ/mol
-analytic -2.6654e2 -7.2132e-2 6.7983e3 1.0636e2 1.0616e2
# Range 0-300
-Vm 144.17 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Muscovite
KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 SiO2 + 6 H2O
log_k 13.5858
-delta_H -243.224 kJ/mol
# deltafH -1427.41 kcal/mol
-analytic 3.3085e1 -1.2425e-2 1.2477e4 -2.0865e1 -5.4692e5
# Range 0-350
-Vm 140.71
# Extrapol supcrt92
# Ref HDN+78
Na
Na + H+ + 0.25 O2 = 0.5 H2O + Na+
log_k 67.3804
-delta_H -380.185 kJ/mol
# deltafH 0 kJ/mol
-analytic -4.0458e1 -8.7899e-3 2.1223e4 1.5927e1 -1.2715e4
# Range 0-300
-Vm 23.812 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref CWM89
Na2CO3
Na2CO3 + H+ = HCO3- + 2 Na+
log_k 11.1822
-delta_H -39.8526 kJ/mol
# deltafH -1130.68 kJ/mol
-analytic -1.5495e2 -4.3374e-2 6.4821e3 6.3571e1 1.0119e2
# Range 0-300
-Vm 41.86 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Na2CO3:7H2O
Na2CO3:7H2O + H+ = HCO3- + 2 Na+ + 7 H2O
log_k 9.9459
-delta_H 27.7881 kJ/mol
# deltafH -3199.19 kJ/mol
-analytic -2.0593e2 -3.4509e-3 8.1601e3 7.6594e1 1.3864e2
# Range 0-200
-Vm 153.71 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref WEP+82
Na2Cr2O7
Na2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 Na+
log_k -10.1597
-delta_H 21.9702 kJ/mol
# deltafH -473 kcal/mol
-analytic 4.4885e1 -2.4919e-2 -5.0321e3 -1.2430e1 -8.5468e1
# Range 0-200
-Vm 103.96 # gfw/density
# Extrapol Constant H approx
# Ref 76del/hal
Na2CrO4
Na2CrO4 = CrO4-2 + 2 Na+
log_k 2.9103
-delta_H -19.5225 kJ/mol
# deltafH -320.8 kcal/mol
-analytic 5.4985 -9.9008e-3 1.0510e2
# Range 0-200
-Vm 59.48 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 76del/hal
Na2O
Na2O + 2 H+ = H2O + 2 Na+
log_k 67.4269
-delta_H -351.636 kJ/mol
# deltafH -99.14 kcal/mol
-analytic -6.3585e1 -8.4695e-3 2.0923e4 2.5601e1 3.2651e2
# Range 0-350
-Vm 25
# Extrapol supcrt92
# Ref HDN+78
Na2SiO3
Na2SiO3 + 2 H+ = H2O + SiO2 + 2 Na+
log_k 22.2418
-delta_H -82.7093 kJ/mol
# deltafH -373.19 kcal/mol
-analytic -3.4928e1 5.6905e-3 1.0284e4 1.1197e1 -6.0134e5
# Range 0-300
-Vm 50.86 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 73bar/kna
Na2U2O7
Na2U2O7 + 6 H+ = 2 Na+ + 2 UO2+2 + 3 H2O
log_k 22.5917
-delta_H -172.314 kJ/mol
# deltafH -3203.8 kJ/mol
-analytic -8.6640e1 -1.0903e-2 1.1841e4 2.9406e1 1.8479e2
# Range 0-300
-Vm 95.34 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 92gre/fug
NaFeO2
NaFeO2 + 4 H+ = Fe+3 + Na+ + 2 H2O
log_k 19.8899
-delta_H -163.339 kJ/mol
# deltafH -698.218 kJ/mol
-analytic -7.0047e1 -9.6226e-3 1.0647e4 2.3071e1 1.8082e2
# Range 0-200
-Vm 33.48 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref WEP+82
NaUO3
NaUO3 + 2 H+ = H2O + Na+ + UO2+
log_k 8.3371
-delta_H -56.365 kJ/mol
# deltafH -1494.9 kJ/mol
-analytic -3.6363e1 7.0505e-4 4.5359e3 1.1828e1 7.0790e1
# Range 0-300
-Vm 42.56 # gfw/density
# Extrapol Cp integration
# Ref 92gre/fug
Nahcolite
NaHCO3 = HCO3- + Na+
log_k -0.1118
-delta_H 17.0247 kJ/mol
# deltafH -226.4 kcal/mol
-analytic -2.2282e2 -5.9693e-2 5.4887e3 8.9744e1 8.5712e1
# Range 0-300
-Vm 38.62 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 73bar/kna
Nantokite
CuCl = Cl- + Cu+
log_k -6.7623
-delta_H 41.9296 kJ/mol
# deltafH -137.329 kJ/mol
-analytic -2.2442e1 -1.1201e-2 -1.8709e3 1.0221e1 -3.1763e1
# Range 0-200
-Vm 23.92 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref WEP+82
Natron
Na2CO3:10H2O + H+ = HCO3- + 2 Na+ + 10 H2O
log_k 9.6102
-delta_H 50.4781 kJ/mol
# deltafH -4079.39 kJ/mol
-analytic -1.9981e2 -2.9247e-2 5.2937e3 8.0973e1 8.2662e1
# Range 0-300
-Vm 195.99 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Natrosilite
Na2Si2O5 + 2 H+ = H2O + 2 Na+ + 2 SiO2
log_k 18.1337
-delta_H -51.7686 kJ/mol
# deltafH -590.36 kcal/mol
-analytic -2.7628e1 1.6865e-2 1.3302e4 4.2356 -1.2828e6
# Range 0-300
-Vm 72.57 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 77bar/kna
Nepheline
NaAlSiO4 + 4 H+ = Al+3 + Na+ + SiO2 + 2 H2O
log_k 13.8006
-delta_H -135.068 kJ/mol
# deltafH -500.241 kcal/mol
-analytic -2.4856e1 -8.8171e-3 8.5653e3 6.0904 -2.2786e5
# Range 0-350
-Vm 54.16
# Extrapol supcrt92
# Ref HDN+78
Nesquehonite
MgCO3:3H2O + H+ = HCO3- + Mg+2 + 3 H2O
log_k 4.9955
-delta_H -36.1498 kJ/mol
# deltafH -472.576 kcal/mol
-analytic 1.3771e2 -6.0397e-2 -3.5049e4 -1.8831e1 4.4213e6
# Range 0-50
-Vm 74.79
# Extrapol supcrt92
# Ref HDN+78
NH4Cl
NH4Cl = NH4+ + Cl-
log_k 1.3252
-analytic -3.078 1.550e-2 0 0 0 -3.451e-6
# Range 0-30
-Vm 34.96
# Extrapol Marion+12
# Ref Marion+12, WangLi11 match
NH4-feldspar # Buddingtonite (sometimes with +0.5 H2O, especially at low temp)
NH4AlSi3O8 + 4H+ = NH4+ + Al+3 + 3 SiO2 + 2 H2O
log_k -2.7243
-analytic -7.434e1 3.080e-1 0 0 0 -2.270e-4
# Range 25-325
-Vm 114.78 # Webmineral.com (Hovis04: 109.08-112.23)
# Extrapol N17
# Ref Wat81
NH4HCO3
NH4HCO3 = NH4+ + HCO3-
log_k -0.0207
-analytic -1.587e1 9.703e-2 0 0 0 -1.472e-4
# Range 0-40
-Vm 50.04
# Extrapol Marion+12
# Ref Marion+12
NH4-muscovite # Tobelite
NH4Al3Si3O10(OH)2 + 10 H+ = NH4+ + 3 Al+3 + 3 SiO2 + 6 H2O
log_k 6.8109
-analytical -6.638e1 3.170e-1 0 0 0 -2.386e-4
# Range 25-325
-Vm 146.07 # Hovis04
# Extrapol N17
# Ref Wat81
Ni
Ni + 2 H+ + 0.5 O2 = H2O + Ni+2
log_k 50.9914
-delta_H -333.745 kJ/mol
# deltafH 0 kcal/mol
-analytic -5.8308e1 -2.0133e-2 1.8444e4 2.1590e1 2.8781e2
# Range 0-350
-Vm 6.588
# Extrapol supcrt92
# Ref HDN+78
Ni(OH)2
Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O
log_k 12.7485
-delta_H -95.6523 kJ/mol
# deltafH -529.998 kJ/mol
-analytic -6.5279e1 -5.9499e-3 7.3471e3 2.2290e1 1.2479e2
# Range 0-200
-Vm 22.34 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref WEP+82
Ni2SiO4
Ni2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Ni+2
log_k 14.3416
-delta_H -127.629 kJ/mol
# deltafH -341.705 kcal/mol
-analytic -4.0414e1 -1.1194e-2 9.6515e3 1.2026e1 -3.6336e5
# Range 0-300
-Vm 42.61 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 74nau/ryz
NiCl2
NiCl2 = Ni+2 + 2 Cl-
log_k 8.6113
-delta_H -82.7969 kJ/mol
# deltafH -305.336 kJ/mol
-analytic -1.2416 -2.3139e-2 2.6529e3 3.1696 4.5052e1
# Range 0-200
-Vm 36.70 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref WEP+82
NiCl2:2H2O
NiCl2:2H2O = Ni+2 + 2 Cl- + 2 H2O
log_k 3.9327
-delta_H -37.6746 kJ/mol
# deltafH -922.135 kJ/mol
-analytic -4.8814e1 -2.2602e-2 2.5951e3 2.0518e1 4.4086e1
# Range 0-200
-Vm 64.07 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref WEP+82
NiSO4
NiSO4 = Ni+2 + SO4-2
log_k 5.3197
-delta_H -90.5092 kJ/mol
# deltafH -873.066 kJ/mol
-analytic -1.8878e2 -7.6403e-2 7.9412e3 7.6866e1 1.2397e2
# Range 0-300
-Vm 42.05 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
NiSO4:6H2O(alpha)
NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O
log_k -2.0072
-delta_H 4.37983 kJ/mol
# deltafH -2682.99 kJ/mol
-analytic -1.1937e2 -1.3785e-2 4.1543e3 4.3454e1 7.0587e1
# Range 0-200
-Vm 126.6 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref WEP+82
Nickelbischofite
NiCl2:6H2O = Ni+2 + 2 Cl- + 6 H2O
log_k 3.1681
-delta_H 0.064088 kJ/mol
# deltafH -2103.23 kJ/mol
-analytic -1.4340e2 -2.1257e-2 5.1858e3 5.4759e1 8.8112e1
# Range 0-200
-Vm 123.15 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref WEP+82
Ningyoite
CaUP2O8:2H2O + 2 H+ = Ca+2 + U+4 + 2 H2O + 2 HPO4-2
log_k -29.7931
-delta_H -36.4769 kJ/mol
# deltafH -1016.65 kcal/mol
-analytic -1.0274e2 -4.9041e-2 1.7779e3 3.2973e1 3.0227e1
# Range 0-200
-Vm 116.77 # Webmineral.com
# Extrapol Constant H approx
# Ref 78lan
Niter
KNO3 = K+ + NO3-
log_k -0.2061
-delta_H 35.4794 kJ/mol
# deltafH -494.46 kJ/mol
-analytic -6.5607e1 -2.8165e-2 -4.0131e2 3.0361e1 -6.2425
# Range 0-300
-Vm 48.04 # Marion+05
# Extrapol Cp integration
# Ref RHF79
Nontronite-Ca
Ca.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O
log_k -11.5822
-delta_H -38.138 kJ/mol
# deltafH -1166.7 kcal/mol
-analytic 3.697 -4.892e-2 0 0 0 1.489e-5
# Range 0-300
-Vm 137.780
# Extrapol supcrt92, Cp integration
# Ref Catalano13, 78wol differ by 2.6 log K at 0C, 0.2 log K at 300C
Nontronite-K
K.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O
log_k -11.8648
-delta_H -26.5822 kJ/mol
# deltafH -1167.93 kcal/mol
-analytic -1.959 -3.115e-2 0 0 0 1.139e-6
# Range 0-300
-Vm 141.913
# Extrapol supcrt92, Cp integration
# Ref Catalano13, 78wol differ by 1.1 log K at 0C, 0.5 log K at 300C
Nontronite-Mg
Mg.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O
log_k -11.6200
-delta_H -41.1779 kJ/mol
# deltafH -1162.93 kcal/mol
-analytic 2.476 -4.730e-2 0 0 0 1.382e-5
# Range 0-300
-Vm 136.815
# Extrapol supcrt92, Cp integration
# Ref Catalano13, 78wol
Nontronite-Na
Na.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O
log_k -11.5263
-delta_H -31.5687 kJ/mol
# deltafH -1165.8 kcal/mol
-analytic 1.106 -4.045e-2 0 0 0 9.229e-6
# Range 0-300
-Vm 139.221
# Extrapol supcrt92, Cp integration
# Ref Catalano13, 78wol differ by 1.7 log K at 0C, 0.2 log K at 300C
Okenite
CaSi2O4(OH)2:H2O + 2 H+ = Ca+2 + 2 SiO2 + 3 H2O
log_k 10.3816
-delta_H -19.4974 kJ/mol
# deltafH -749.641 kcal/mol
-analytic -7.7353e1 1.5091e-2 1.3023e4 2.1337e1 -1.1831e6
# Range 0-300
-Vm 94.77 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 82sar/bar
P
P + 1.5 H2O + 1.25 O2 = HPO4-2 + 2 H+
log_k 132.1032
-delta_H -848.157 kJ/mol
# deltafH 0 kJ/mol
-analytic -9.2727e1 -6.8342e-2 4.3465e4 4.0156e1 6.7826e2
# Range 0-300
-Vm 17.2 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref CWM89
Paragonite
NaAl3Si3O10(OH)2 + 10 H+ = Na+ + 3 Al+3 + 3 SiO2 + 6 H2O
log_k 17.5220
-delta_H -275.056 kJ/mol
# deltafH -1416.96 kcal/mol
-analytic 3.5507e1 -1.0720e-2 1.3519e4 -2.2283e1 -4.5657e5
# Range 0-350
-Vm 132.53
# Extrapol supcrt92
# Ref HDN+78, differ by 2.5 log K at 0C, 0.6 log K at 350C, but match Wilson+06
Pargasite
NaCa2Al3Mg4Si6O22(OH)2 + 22 H+ = Na+ + 2 Ca+2 + 3 Al+3 + 4 Mg+2 + 6 SiO2 + 12 H2O
log_k 101.9939
-delta_H -880.205 kJ/mol
# deltafH -3016.62 kcal/mol
-analytic -6.7889e1 -3.7817e-2 5.0493e4 9.2705 -1.0163e6
# Range 0-350
-Vm 273.5
# Extrapol supcrt92
# Ref HDN+78
Periclase
MgO + 2 H+ = H2O + Mg+2
log_k 21.3354
-delta_H -150.139 kJ/mol
# deltafH -143.8 kcal/mol
-analytic -8.8465e1 -1.8390e-2 1.0414e4 3.2469e1 1.6253e2
# Range 0-350
-Vm 11.248
# Extrapol supcrt92
# Ref HDN+78
Petalite
LiAlSi4O10 + 4 H+ = Al+3 + Li+ + 2 H2O + 4 SiO2
log_k -3.8153
-delta_H -13.1739 kJ/mol
# deltafH -4886.15 kJ/mol
-analytic -6.6355 2.4316e-2 1.5949e4 -1.3341e1 -2.2265e6
# Range 0-300
-Vm 128.4 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Phlogopite
KAlMg3Si3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 SiO2 + 6 H2O
log_k 37.4400
-delta_H -310.503 kJ/mol
# deltafH -1488.07 kcal/mol
-analytic -8.7730e1 -1.7253e-2 2.3748e4 2.4465e1 -8.9045e5
# Range 0-350
-Vm 149.66
# Extrapol supcrt92
# Ref HDN+78
Polydymite
Ni3S4 + 2 H+ = S2-2 + 2 HS- + 3 Ni+2
log_k -48.9062
# deltafH -78.014 kcal/mol
-analytic -1.8030e1 -4.6945e-2 -1.1557e4 8.8339 -1.9625e2
# Range 0-200
-Vm 64.14 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 78vau/cra
Portlandite
Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O
log_k 22.5552
-delta_H -128.686 kJ/mol
# deltafH -986.074 kJ/mol
-analytic -8.3848e1 -1.8373e-2 9.3154e3 3.2584e1 1.4538e2
# Range 0-300
-Vm 33.056 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref RHF79
Prehnite
Ca2Al2Si3O10(OH)2 + 10 H+ = 2 Al+3 + 2 Ca+2 + 3 SiO2 + 6 H2O
log_k 32.9305
-delta_H -311.875 kJ/mol
# deltafH -1481.65 kcal/mol
-analytic -3.5763e1 -2.1396e-2 2.0167e4 6.3554 -7.4967e5
# Range 0-350
-Vm 140.33
# Extrapol supcrt92
# Ref HDN+78
Pseudowollastonite
CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2
log_k 13.9997
-delta_H -79.4625 kJ/mol
# deltafH -388.9 kcal/mol
-analytic 2.6691e1 6.3323e-3 5.5723e3 -1.1822e1 -3.6038e5
# Range 0-300
-Vm 40.08 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 77bar/kna
Pyridine
C5H5N + 6.25 O2 = 5 CO2 + 2.5 H2O + 0.5 N2
log_k 490.7474
-delta_H -669.9574 kcal/mol
-analytic 1071.04 -2.50773 0 0 0 0.00188
# Range 0-350
-Vm 64.4
# Extrapol supcrt92
# Ref Hel+98
Pyrite
FeS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Fe+2 + 1.75 HS-
log_k -24.6534
-delta_H 109.535 kJ/mol
# deltafH -41 kcal/mol
-analytic -2.4195e2 -8.7948e-2 -6.2911e2 9.9248e1 -9.7454
# Range 0-350
-Vm 23.94
# Extrapol supcrt92
# Ref HDN+78
Pyrolusite
MnO2 = 0.5 Mn+2 + 0.5 MnO4-2
log_k -17.6439
-delta_H 83.3804 kJ/mol
# deltafH -520.031 kJ/mol
-analytic -1.1541e2 -4.1665e-2 -1.8960e3 4.7094e1 -2.9551e1
# Range 0-300
-Vm 18.38 # Webmineral.com
# Extrapol Cp integration
# Ref RHF79
Pyrophyllite
Al2Si4O10(OH)2 + 6 H+ = 2 Al+3 + 4 H2O + 4 SiO2
log_k 0.4397
-delta_H -102.161 kJ/mol
# deltafH -1345.31 kcal/mol
-analytic 1.1066e1 1.2707e-2 1.6417e4 -1.9596e1 -1.8791e6
# Range 0-350
-Vm 126.6
# Extrapol supcrt92
# Ref HDN+78, Wilson+06 match
Pyrrhotite
FeS + H+ = Fe+2 + HS-
log_k -3.7193
-delta_H -7.9496 kJ/mol
# deltafH -24 kcal/mol
-analytic -1.5785e2 -5.2258e-2 3.9711e3 6.3195e1 6.2012e1
# Range 0-350
-Vm 18.2
# Extrapol supcrt92
# Ref HDN+78
Quartz
SiO2 = SiO2
log_k -3.9993
-delta_H 32.949 kJ/mol
# deltafH -217.65 kcal/mol
-analytic 7.7698e-2 1.0612e-2 3.4651e3 -4.3551 -7.2138e5
# Range 0-350
-Vm 22.68
# Extrapol supcrt92
# Ref HDN+78
Rankinite
Ca3Si2O7 + 6 H+ = 2 SiO2 + 3 Ca+2 + 3 H2O
log_k 51.9078
-delta_H -302.089 kJ/mol
# deltafH -941.7 kcal/mol
-analytic -9.6393e1 -1.6592e-2 2.4832e4 3.2541e1 -9.4630e5
# Range 0-300
-Vm 96.13 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 77bar/kna
Rhodochrosite
MnCO3 + H+ = HCO3- + Mn+2
log_k -0.1928
-delta_H -21.3426 kJ/mol
# deltafH -212.521 kcal/mol
-analytic -1.6195e2 -4.9344e-2 5.0937e3 6.4402e1 7.9531e1
# Range 0-350
-Vm 31.075
# Extrapol supcrt92
# Ref HDN+78
Rhodonite
MnSiO3 + 2 H+ = H2O + Mn+2 + SiO2
log_k 9.7301
-delta_H -64.7121 kJ/mol
# deltafH -1319.42 kJ/mol
-analytic 2.0585e1 4.9941e-3 4.5816e3 -9.8212 -3.0658e5
# Range 0-300
-Vm 35.87 # Webmineral.com
# Extrapol Cp integration
# Ref RHF79
Ripidolite
Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O
log_k 60.9638
-delta_H -572.472 kJ/mol
# deltafH -1947.87 kcal/mol
-analytic 2.122e2 -6.025e-1 0 0 0 4.579e-4
# Range 0-300
-Vm 208.614
# Extrapol supcrt92
# Ref Catalano13
Rutherfordine
UO2CO3 + H+ = HCO3- + UO2+2
log_k -4.1064
-delta_H -19.4032 kJ/mol
# deltafH -1689.53 kJ/mol
-analytic -8.8224e1 -3.1434e-2 2.6675e3 3.4161e1 4.1650e1
# Range 0-300
-Vm 57.90 # Webmineral.com
# Extrapol Cp integration
# Ref 92gre/fug
Rutile
TiO2 + 2 H2O = Ti(OH)4
log_k -9.6452
# deltafH -226.107 kcal/mol
-Vm 18.82
# Ref RHF79
S
S + H2O = 0.5 O2 + H+ + HS-
log_k -45.0980
-delta_H 263.663 kJ/mol
# deltafH 0 kJ/mol
-analytic -8.8928e1 -2.8454e-2 -1.1516e4 3.6747e1 -1.7966e2
# Range 0-300
-Vm 15.511 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref CWM89
Saleeite
Mg(UO2)2(PO4)2 + 2 H+ = Mg+2 + 2 HPO4-2 + 2 UO2+2
log_k -19.4575
-delta_H -110.816 kJ/mol
# deltafH -1189.61 kcal/mol
-analytic -6.0028e1 -4.4391e-2 3.9168e3 1.6428e1 6.6533e1
# Range 0-200
-Vm 285.77 # Webmineral.com
# Extrapol Constant H approx
# Ref 78lan
Sanidine_high
KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2
log_k 0.9239
-delta_H -35.0284 kJ/mol
# deltafH -946.538 kcal/mol
-analytic -3.4889 1.4495e-2 1.2856e4 -9.8978 -1.6572e6
# Range 0-350
-Vm 109.008
# Extrapol supcrt92
# Ref HDN+78
Saponite-Fe-Ca
Ca.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O
log_k 20.3624
-analytic 5.992e1 -1.681e-1 0 0 0 1.174e-4
# Range 0-300
-Vm 143.506
# Extrapol supcrt92
# Ref Catalano13
Saponite-Fe-Fe
Fe3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Fe+2 + 3.65 SiO2 + 4.7 H2O
log_k 18.9359
-analytic 5.762e1 -1.630e-1 0 0 0 1.099e-4
# Range 0-300
-Vm 142.672
# Extrapol supcrt92
# Ref Catalano13
Saponite-Fe-K
K.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 K+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O
log_k 18.7937
-analytic 5.427e1 -1.504e-1 0 0 0 1.037e-4
# Range 0-300
-Vm 147.639
# Extrapol supcrt92
# Ref Catalano13
Saponite-Fe-Mg
Mg.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O
log_k 19.5290
-analytic 5.870e1 -1.665e-1 0 0 0 1.163e-4
# Range 0-300
-Vm 142.541
# Extrapol supcrt92
# Ref Catalano13
Saponite-Fe-Na
Na.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O
log_k 19.7977
-analytic 5.733e1 -1.597e-1 0 0 0 1.117e-4
# Range 0-300
-Vm 144.947
# Extrapol supcrt92
# Ref Catalano13
Saponite-Mg-Ca
Ca.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O
log_k 26.2900
-delta_H -207.971 kJ/mol
# deltafH -1436.51 kcal/mol
-analytic 8.088e1 -2.233e-1 0 0 0 1.655e-4
# Range 0-300
-Vm 141.250
# Extrapol supcrt92, Cp integration
# Ref Catalano13, 78wol match
Saponite-Mg-Fe
Fe.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O
log_k 27.6789
-analytic 7.825e1 -2.180e-1 0 0 0 1.612e-4
# Range 0-300
-Vm 140.416
# Extrapol supcrt92
# Ref Catalano13
Saponite-Mg-K
K.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O
log_k 26.0075
-delta_H -196.402 kJ/mol
# deltafH -1437.74 kcal/mol
-analytic 7.522e1 -2.055e-1 0 0 0 1.517e-4
# Range 0-300
-Vm 145.383
# Extrapol supcrt92, Cp integration
# Ref Catalano13, 78wol differ by 1.7 log K at 0C, 0.7 log K at 300C
Saponite-Mg-Mg
Mg3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Mg+2 + 3.65 SiO2 + 4.7 H2O
log_k 26.2523
-delta_H -210.822 kJ/mol
# deltafH -1432.79 kcal/mol
-analytic 7.965e1 -2.217e-1 0 0 0 1.644e-4
# Range 0-300
-Vm 140.285
# Extrapol supcrt92, Cp integration
# Ref Catalano13, 78wol differ by 2.2 log K at 0C, 0.6 log K at 300C
Saponite-Mg-Na
Na.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O
log_k 26.3459
-delta_H -201.401 kJ/mol
# deltafH -1435.61 kcal/mol
-analytic 7.829e1 -2.148e-1 0 0 0 1.598e-4
# Range 0-300
-Vm 142.691
# Extrapol supcrt92, Cp integration
# Ref Catalano13, 78wol differ by 2.4 log K at 0C, 0.7 log K at 300C
Sc
Sc + 3 H+ + 0.75 O2 = Sc+3 + 1.5 H2O
log_k 167.2700
-delta_H -1033.87 kJ/mol
# deltafH 0 kJ/mol
-analytic -6.6922e1 -2.9150e-2 5.4559e4 2.4189e1 8.5137e2
# Range 0-300
-Vm 15.038 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref RHF79
Scacchite
MnCl2 = Mn+2 + 2 Cl-
log_k 8.7785
-delta_H -73.4546 kJ/mol
# deltafH -481.302 kJ/mol
-analytic -2.3476e2 -8.2437e-2 9.0088e3 9.6128e1 1.4064e2
# Range 0-300
-Vm 42.27 # Webmineral.com
# Extrapol Cp integration
# Ref WEP+82
Schoepite
UO3:2H2O + 2 H+ = UO2+2 + 3 H2O
log_k 4.8333
-delta_H -50.415 kJ/mol
# deltafH -1826.1 kJ/mol
-analytic 1.3645e1 1.0884e-2 2.5412e3 -8.3167e0 3.9649e1
# Range 0-300
-Vm 66.08 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 92gre/fug
Sepiolite
Mg4Si6O15(OH)2:6H2O + 8 H+ = 4 Mg+2 + 6 SiO2 + 11 H2O
log_k 30.4439
-delta_H -157.339 kJ/mol
# deltafH -2418 kcal/mol
-analytic 1.8690e1 4.7544e-2 2.6765e4 -2.5301e1 -2.6498e6
# Range 0-350
-Vm 285.6
# Extrapol supcrt92
# Ref HDN+78
Si
Si + O2 = SiO2
log_k 148.9059
-delta_H -865.565 kJ/mol
# deltafH 0 kJ/mol
-analytic -5.7245e2 -7.6302e-2 8.3516e4 2.0045e2 -2.8494e6
# Range 0-300
-Vm 12.056 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref CWM89
Sillimanite
Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O
log_k 16.3080
-delta_H -238.442 kJ/mol
# deltafH -615.099 kcal/mol
-analytic -7.1610e1 -3.2196e-2 1.2493e4 2.2449e1 1.9496e2
# Range 0-350
-Vm 49.9
# Extrapol supcrt92
# Ref HDN+78
SiO2(am)
SiO2 = SiO2
log_k -2.7136
-delta_H 20.0539 kJ/mol
# deltafH -214.568 kcal/mol
-analytic 1.2109 7.0767e-3 2.3634e3 -3.4449 -4.8591e5
# Range 0-325
-Vm 29
# Extrapol supcrt92
# Ref HDN+78
Sm
Sm + 2 H+ + 0.5 O2 = H2O + Sm+2
log_k 133.1614
-delta_H -783.944 kJ/mol
# deltafH 0 kJ/mol
-analytic -7.1599e1 -2.0083e-2 4.2693e4 2.7291e1 6.6621e2
# Range 0-300
-Vm 19.98 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref RHF79
Smectite-high-Fe-Mg
Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 + 8 H+ = 0.025 Ca+2 + 0.1 Na+ + 0.2 Fe+3 + 0.2 K+ + 0.5 Fe+2 + 1.15 Mg+2 + 1.25 Al+3 + 3.5 SiO2 + 5 H2O
log_k 17.4200
-delta_H -199.841 kJ/mol
# deltafH -1351.39 kcal/mol
-analytic -9.6102 1.2551e-3 1.8157e4 -7.9862 -1.3005e6
# Range 0-300
-Vm 139.07 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 78wol
Smectite-low-Fe-Mg
Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 + 7 H+ = 0.02 Ca+2 + 0.15 Na+ + 0.16 Fe+3 + 0.2 K+ + 0.29 Fe+2 + 0.9 Mg+2 + 1.25 Al+3 + 3.75 SiO2 + 4.5 H2O
log_k 11.0405
-delta_H -144.774 kJ/mol
# deltafH -1352.12 kcal/mol
-analytic -1.7003e1 6.9848e-3 1.8359e4 -6.8896 -1.6637e6
# Range 0-300
-Vm 139.39 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 78wol
Smithsonite
ZnCO3 + H+ = HCO3- + Zn+2
log_k 0.4633
-delta_H -30.5348 kJ/mol
# deltafH -194.26 kcal/mol
-analytic -1.6452e2 -5.0231e-2 5.5925e3 6.5139e1 8.7314e1
# Range 0-350
-Vm 28.275
# Extrapol supcrt92
# Ref HDN+78
Sphaerocobaltite
CoCO3 + H+ = Co+2 + HCO3-
log_k -0.2331
-delta_H -30.7064 kJ/mol
# deltafH -171.459 kcal/mol
-analytic -1.5709e2 -4.8957e-2 5.3158e3 6.2075e1 8.2995e1
# Range 0-300
-Vm 28.8 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 84sve
Sphalerite
ZnS + H+ = HS- + Zn+2
log_k -11.4400
-delta_H 35.5222 kJ/mol
# deltafH -49 kcal/mol
-analytic -1.5497e2 -4.8953e-2 1.7850e3 6.1472e1 2.7899e1
# Range 0-350
-Vm 23.83
# Extrapol supcrt92
# Ref HDN+78
Spinel
Al2MgO4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O
log_k 37.6295
-delta_H -398.108 kJ/mol
# deltafH -546.847 kcal/mol
-analytic -3.3895e2 -8.3595e-2 2.9251e4 1.2260e2 4.5654e2
# Range 0-350
-Vm 39.71
# Extrapol supcrt92
# Ref HDN+78
Spinel-Co
Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O
log_k -6.4852
-delta_H -126.415 kJ/mol
# deltafH -891 kJ/mol
-analytic -3.2239e2 -8.0782e-2 1.4635e4 1.1755e2 2.2846e2
# Range 0-300
-Vm 39.41 # gfw/density
# Extrapol Cp integration
# Ref WEP+82
Spodumene
LiAlSi2O6 + 4 H+ = Al+3 + Li+ + 2 H2O + 2 SiO2
log_k 6.9972
-delta_H -89.1817 kJ/mol
# deltafH -3054.75 kJ/mol
-analytic -9.8111 2.1191e-3 9.6920e3 -3.0484 -7.8822e5
# Range 0-300
-Vm 58.37 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Stilbite
Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O + 8.72 H+ = 0.006 K+ + 0.136 Na+ + 1.019 Ca+2 + 2.18 Al+3 + 6.82 SiO2 + 11.69 H2O
log_k 1.0545
-delta_H -83.0019 kJ/mol
# deltafH -11005.7 kJ/mol
-analytic -2.4483e1 3.0987e-2 2.8013e4 -1.5802e1 -3.4491e6
# Range 0-300
-Vm 333.50 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 90how/joh
Strengite
FePO4:2H2O + H+ = Fe+3 + HPO4-2 + 2 H2O
log_k -11.3429
-delta_H -37.107 kJ/mol
# deltafH -1876.23 kJ/mol
-analytic -2.7752e2 -9.4014e-2 7.6862e3 1.0846e2 1.2002e2
# Range 0-300
-Vm 65.10 # Webmineral.com
# Extrapol Cp integration
# Ref RHF79
Sylvite
KCl = Cl- + K+
log_k 0.8459
-delta_H 17.4347 kJ/mol
# deltafH -104.37 kcal/mol
-analytic -8.1204e1 -3.3074e-2 8.2819e2 3.6014e1 1.2947e1
# Range 0-350
-Vm 37.524
# Extrapol supcrt92
# Ref HDN+78
Talc
Mg3Si4O10(OH)2 + 6 H+ = 3 Mg+2 + 4 H2O + 4 SiO2
log_k 21.1383
-delta_H -148.737 kJ/mol
# deltafH -1410.92 kcal/mol
-analytic 1.1164e1 2.4724e-2 1.9810e4 -1.7568e1 -1.8241e6
# Range 0-350
-Vm 136.25
# Extrapol supcrt92
# Ref HDN+78, Wilson+06 match
Tarapacaite
K2CrO4 = CrO4-2 + 2 K+
log_k -0.4037
-delta_H 17.8238 kJ/mol
# deltafH -335.4 kcal/mol
-analytic 2.7953e1 -1.0863e-2 -2.7589e3 -6.4154e0 -4.6859e1
# Range 0-200
-Vm 70.87 # Webmineral.com
# Extrapol Constant H approx
# Ref 76del/hal
Tenorite
CuO + 2 H+ = Cu+2 + H2O
log_k 7.6560
-delta_H -64.5047 kJ/mol
# deltafH -37.2 kcal/mol
-analytic -8.9899e1 -1.8886e-2 6.0346e3 3.3517e1 9.4191e1
# Range 0-350
-Vm 12.22
# Extrapol supcrt92
# Ref HDN+78
Tephroite
Mn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mn+2
log_k 23.0781
-delta_H -160.1 kJ/mol
# deltafH -1730.47 kJ/mol
-analytic -3.2440e1 -1.1023e-2 8.8910e3 1.1691e1 1.3875e2
# Range 0-300
-Vm 47.52 # Webmineral.com
# Extrapol Cp integration
# Ref WEP+82
Th
Th + 4 H+ + O2 = Th+4 + 2 H2O
log_k 209.6028
-delta_H -1328.56 kJ/mol
# deltafH 0 kJ/mol
-analytic -2.8256e1 -1.1963e-2 6.8870e4 4.2068e0 1.0747e3
# Range 0-300
-Vm 19.83 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref CWM89
Th(NO3)4:5H2O
Th(NO3)4:5H2O = Th+4 + 4 NO3- + 5 H2O
log_k 1.7789
-delta_H -18.1066 kJ/mol
# deltafH -3007.35 kJ/mol
-analytic -1.2480e2 -2.0405e-2 5.1601e3 4.6613e1 8.7669e1
# Range 0-200
-Vm 203.62 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref WEP+82
Th(SO4)2
Th(SO4)2 = Th+4 + 2 SO4-2
log_k -20.3006
-delta_H -46.1064 kJ/mol
# deltafH -2542.12 kJ/mol
-analytic -8.4525 -3.5442e-2 0 0 -1.1540e5
# Range 0-200
-Vm 100.39 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref WEP+82
Th2S3
Th2S3 + 5 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 HS-
log_k 95.2290
-delta_H -783.243 kJ/mol
# deltafH -1082.89 kJ/mol
-analytic -3.2969e2 -1.1090e-1 4.6877e4 1.2152e2 7.3157e2
# Range 0-300
-Vm 71.19 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Th7S12
Th7S12 + 16 H+ + O2 = 2 H2O + 7 Th+4 + 12 HS-
log_k 204.0740
-delta_H -1999.4 kJ/mol
# deltafH -4136.58 kJ/mol
-analytic -2.1309e2 -1.4149e-1 9.8550e4 5.2042e1 1.6736e3
# Range 0-200
-Vm 248.02 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref WEP+82
ThCl4
ThCl4 = Th+4 + 4 Cl-
log_k 23.8491
-delta_H -251.094 kJ/mol
# deltafH -283.519 kcal/mol
-analytic -5.9340 -4.1640e-2 9.8623e3 3.6804 1.6748e2
# Range 0-200
-Vm 81.45 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 80lan/her
ThS2
ThS2 + 2 H+ = Th+4 + 2 HS-
log_k 10.7872
-delta_H -175.369 kJ/mol
# deltafH -625.867 kJ/mol
-analytic -3.7691e1 -2.3714e-2 8.4673e3 1.0970e1 1.4380e2
# Range 0-200
-Vm 40.57 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref WEP+82
Thenardite
Na2SO4 = SO4-2 + 2 Na+
log_k -0.3091
-delta_H -2.33394 kJ/mol
# deltafH -1387.87 kJ/mol
-analytic -2.1202e2 -7.1613e-2 5.1083e3 8.7244e1 7.9773e1
# Range 0-300
-Vm 53.33 # Marion+05
# Extrapol Cp integration
# Ref RHF79
Thermonatrite
Na2CO3:H2O + H+ = H2O + HCO3- + 2 Na+
log_k 10.9623
-delta_H -27.5869 kJ/mol
# deltafH -1428.78 kJ/mol
-analytic -1.4030e2 -3.5263e-2 5.7840e3 5.7528e1 9.0295e1
# Range 0-300
-Vm 54.92 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Thorianite
ThO2 + 4 H+ = Th+4 + 2 H2O
log_k 1.8624
-delta_H -114.296 kJ/mol
# deltafH -1226.4 kJ/mol
-analytic -1.4249e1 -2.4645e-3 4.3110e3 -1.6605e-2 2.1598e5
# Range 0-300
-Vm 26.373 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref CWM89
Ti
Ti + 2 H2O + O2 = Ti(OH)4
log_k 149.2978
# deltafH 0 kJ/mol
-Vm 10.631 # thermo.com.V8.R6+.tdat
# Ref CWM89
Ti2O3
Ti2O3 + 4 H2O + 0.5 O2 = 2 Ti(OH)4
log_k 42.9866
# deltafH -1520.78 kJ/mol
-Vm 32.02 # gfw/density
# Ref WEP+82
Ti3O5
Ti3O5 + 6 H2O + 0.5 O2 = 3 Ti(OH)4
log_k 34.6557
# deltafH -2459.24 kJ/mol
-Vm 48.93 # gfw/density
# Ref WEP+82
TiB2
TiB2 + 5 H2O + 2.5 O2 = Ti(OH)4 + 2 B(OH)3
log_k 312.4194
# deltafH -323.883 kJ/mol
-Vm 15.37 # gfw/density
# Ref WEP+82
TiC
TiC + 3 H2O + 2 O2 = H+ + HCO3- + Ti(OH)4
log_k 181.8139
# deltafH -184.346 kJ/mol
-Vm 12.15 # gfw/density
# Ref WEP+82
TiCl2
TiCl2 + 3 H2O + 0.5 O2 = Ti(OH)4 + 2 Cl- + 2 H+
log_k 70.9386
# deltafH -514.012 kJ/mol
-Vm 37.95 # gfw/density
# Ref WEP+82
TiCl3
TiCl3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Cl- + 3 H+
log_k 39.3099
# deltafH -720.775 kJ/mol
-Vm 58.42 # gfw/density
# Ref WEP+82
TiN
TiN + 3.5 H2O + 0.25 O2 = NH3 + Ti(OH)4
log_k 35.2344
# deltafH -338.304 kJ/mol
-Vm 11.46 # gfw/density
# Ref WEP+82
Titanite
CaTiSiO5 + 2 H+ + H2O = Ca+2 + SiO2 + Ti(OH)4
log_k 719.5839
# deltafH 0 kcal/mol
-Vm 55.65
# Ref RHF79
Tobermorite-11A
Ca5Si6H11O22.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 10.5 H2O
log_k 65.6121
-delta_H -286.861 kJ/mol
# deltafH -2556.42 kcal/mol
-analytic 7.9123e1 3.9150e-2 2.9429e4 -3.9191e1 -2.4122e6
# Range 0-300
-Vm 286.81 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 82sar/bar
Tremolite
Ca2Mg5Si8O22(OH)2 + 14 H+ = 2 Ca+2 + 5 Mg+2 + 8 H2O + 8 SiO2
log_k 61.2367
-delta_H -406.404 kJ/mol
# deltafH -2944.04 kcal/mol
-analytic 8.5291e1 4.6337e-2 3.9465e4 -5.4414e1 -3.1913e6
# Range 0-350
-Vm 272.92
# Extrapol supcrt92
# Ref HDN+78
Trevorite
NiFe2O4 + 8 H+ = Ni+2 + 2 Fe+3 + 4 H2O
log_k 9.7876
-delta_H -215.338 kJ/mol
# deltafH -1081.15 kJ/mol
-analytic -1.4322e2 -2.9429e-2 1.4518e4 4.5698e1 2.4658e2
# Range 0-200
-Vm 44.89 # Webmineral.com
# Extrapol Constant H approx
# Ref RHF79
Tridymite
SiO2 = SiO2
log_k -3.8278
-delta_H 31.3664 kJ/mol
# deltafH -909.065 kJ/mol
-analytic 3.1594e2 6.9315e-2 -1.1358e4 -1.2219e2 -1.9299e2
# Range 0-200
-Vm 26.12 # Webmineral.com
# Extrapol Constant H approx
# Ref WEP+82
Troilite
FeS + H+ = Fe+2 + HS-
log_k -3.8184
-delta_H -7.3296 kJ/mol
# deltafH -101.036 kJ/mol
-analytic -1.6146e2 -5.3170e-2 4.0461e3 6.4620e1 6.3183e1
# Range 0-300
-Vm 19.07 # Webmineral.com
# Extrapol Cp integration
# Ref RHF79
U
U + 2 H+ + 1.5 O2 = H2O + UO2+2
log_k 212.7800
-delta_H -1286.64 kJ/mol
# deltafH 0 kJ/mol
-analytic -2.4912e2 -4.7104e-2 8.1115e4 8.7008e1 -1.0158e6
# Range 0-300
-Vm 12.49 # Webelements.com
# Extrapol Cp integration
# Ref CWM89
U2O2Cl5
U2O2Cl5 = U+4 + UO2+ + 5 Cl-
log_k 19.2752
-delta_H -254.325 kJ/mol
# deltafH -2197.4 kJ/mol
-analytic -4.3945e2 -1.6239e-1 2.1694e4 1.7551e2 3.3865e2
# Range 0-300
-Vm 142.48 # gfw/density
# Extrapol Cp integration
# Ref 92gre/fug
U3S5
U3S5 + 5 H+ = U+4 + 2 U+3 + 5 HS-
log_k -0.3680
-delta_H -218.942 kJ/mol
# deltafH -1431 kJ/mol
-analytic -1.1011e2 -6.7959e-2 1.0369e4 3.8481e1 1.7611e2
# Range 0-200
-Vm 106.12 # gfw/density
# Extrapol Constant H approx
# Ref 92gre/fug
UC
UC + 2 H+ + 1.75 O2 = 0.5 H2O + HCO3- + U+3
log_k 194.8241
-delta_H -1202.82 kJ/mol
# deltafH -97.9 kJ/mol
-analytic -4.6329e1 -4.4600e-2 6.1417e4 1.9566e1 9.5836e2
# Range 0-300
-Vm 18.34 # gfw/density
# Extrapol Cp integration
# Ref 92gre/fug
UCl3
UCl3 = U+3 + 3 Cl-
log_k 13.0062
-delta_H -126.639 kJ/mol
# deltafH -863.7 kJ/mol
-analytic -2.6388e2 -1.0241e-1 1.1629e4 1.0846e2 1.8155e2
# Range 0-300
-Vm 62.62 # gfw/density
# Extrapol Cp integration
# Ref 92gre/fug
UCl4
UCl4 = U+4 + 4 Cl-
log_k 21.9769
-delta_H -240.719 kJ/mol
# deltafH -1018.8 kJ/mol
-analytic -3.6881e2 -1.3618e-1 1.9685e4 1.4763e2 3.0727e2
# Range 0-300
-Vm 78.00 # gfw/density
# Extrapol Cp integration
# Ref 92gre/fug
UCl6
UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl-
log_k 57.5888
-delta_H -383.301 kJ/mol
# deltafH -1066.5 kJ/mol
-analytic -4.5589e2 -1.9203e-1 2.8029e4 1.9262e2 4.3750e2
# Range 0-300
-Vm 125.21 # gfw/density
# Extrapol Cp integration
# Ref 92gre/fug
UH3(beta)
UH3 + 3 H+ + 1.5 O2 = U+3 + 3 H2O
log_k 199.7683
-delta_H -1201.43 kJ/mol
# deltafH -126.98 kJ/mol
-analytic 5.2870e1 4.2151e-3 6.0167e4 -2.2701e1 1.0217e3
# Range 0-200
-Vm 22.01 # gfw/density
# Extrapol Constant H approx
# Ref 92gre/fug
UN
UN + 3 H+ = NH3 + U+3
log_k 41.7130
-delta_H -280.437 kJ/mol
# deltafH -290 kJ/mol
-analytic -1.6393e2 -1.1679e-3 2.8845e3 6.5637e1 3.0122e6
# Range 0-300
-Vm 45.85 # gfw/density
# Extrapol Cp integration
# Ref 92gre/fug
UO2(NO3)2
UO2(NO3)2 = UO2+2 + 2 NO3-
log_k 11.9598
-delta_H -81.6219 kJ/mol
# deltafH -1351 kJ/mol
-analytic -1.2216e1 -1.1261e-2 3.9895e3 5.7166 6.7751e1
# Range 0-200
-Vm 140.23 # gfw/density
# Extrapol Constant H approx
# Ref 92gre/fug
UO2(NO3)2:6H2O
UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O
log_k 2.3189
-delta_H 19.8482 kJ/mol
# deltafH -3167.5 kJ/mol
-analytic -1.4019e2 -4.3682e-2 2.7842e3 5.9070e1 4.3486e1
# Range 0-300
-Vm 178.88 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 92gre/fug
UO2(OH)2(beta)
UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O
log_k 4.9457
-delta_H -56.8767 kJ/mol
# deltafH -1533.8 kJ/mol
-analytic -1.7478e1 -1.6806e-3 3.4226e3 4.6260 5.3412e1
# Range 0-300
-Vm 51.31 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 92gre/fug
UO2SO4
UO2SO4 = SO4-2 + UO2+2
log_k 1.9681
-delta_H -83.4616 kJ/mol
# deltafH -1845.14 kJ/mol
-analytic -1.5677e2 -6.5310e-2 6.7411e3 6.2867e1 1.0523e2
# Range 0-300
-Vm 111.61 # gfw/density
# Extrapol Cp integration
# Ref 92gre/fug
UO2SO4:3H2O
UO2SO4:3H2O = SO4-2 + UO2+2 + 3 H2O
log_k -1.4028
-delta_H -34.6176 kJ/mol
# deltafH -2751.5 kJ/mol
-analytic -5.0134e1 -1.0321e-2 3.0505e3 1.6799e1 5.1818e1
# Range 0-200
-Vm 108.34 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 92gre/fug
UO3(beta)
UO3 + 2 H+ = H2O + UO2+2
log_k 8.3095
-delta_H -84.5383 kJ/mol
# deltafH -1220.3 kJ/mol
-analytic -1.2298e1 -1.7800e-3 4.5621e3 2.3593 7.1191e1
# Range 0-300
-Vm 34.46 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 92gre/fug
Uraninite
UO2 + 4 H+ = U+4 + 2 H2O
log_k -4.8372
-delta_H -77.8767 kJ/mol
# deltafH -1085 kJ/mol
-analytic -7.5776e1 -1.0558e-2 5.9677e3 2.1853e1 9.3142e1
# Range 0-325
-Vm 24.638
# Extrapol Cp integration
# Ref CWM89, SSB97 match
Vaesite
NiS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Ni+2 + 1.75 HS-
log_k -26.7622
-delta_H 110.443 kJ/mol
# deltafH -32.067 kcal/mol
-analytic 1.6172e1 -2.2673e-2 -8.2514e3 -3.4392 -1.4013e2
# Range 0-200
-Vm 27.697 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 78vau/cra
Wollastonite
CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2
log_k 13.7605
-delta_H -76.5756 kJ/mol
# deltafH -389.59 kcal/mol
-analytic 3.0931e1 6.7466e-3 5.1749e3 -1.3209e1 -3.4579e5
# Range 0-350
-Vm 39.93
# Extrapol supcrt92
# Ref HDN+78
Wurtzite
ZnS + H+ = HS- + Zn+2
log_k -9.1406
-delta_H 22.3426 kJ/mol
# deltafH -45.85 kcal/mol
-analytic -1.5446e2 -4.8874e-2 2.4551e3 6.1278e1 3.8355e1
# Range 0-350
-Vm 23.846
# Extrapol supcrt92
# Ref HDN+78
Wustite
Fe.947O + 2 H+ = 0.106 Fe+3 + 0.841 Fe+2 + H2O
log_k 12.4113
-delta_H -102.417 kJ/mol
# deltafH -266.265 kJ/mol
-analytic -7.6919e1 -1.8433e-2 7.3823e3 2.8312e1 1.1522e2
# Range 0-300
-Vm 12.04 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Xonotlite
Ca6Si6O17(OH)2 + 12 H+ = 6 Ca+2 + 6 SiO2 + 7 H2O
log_k 91.8267
-delta_H -495.457 kJ/mol
# deltafH -2397.25 kcal/mol
-analytic 1.6080e3 3.7309e-1 -2.2548e4 -6.2716e2 -3.8346e2
# Range 0-200
-Vm 264.81 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 82sar/bar
Zincite
ZnO + 2 H+ = H2O + Zn+2
log_k 11.2087
-delta_H -88.7638 kJ/mol
# deltafH -350.46 kJ/mol
-analytic -8.6681e1 -1.9324e-2 7.1034e3 3.2256e1 1.1087e2
# Range 0-350
-Vm 14.338
# Extrapol supcrt92, Cp integration
# Ref SSW+97, CWM89 match
Zn
Zn + 2 H+ + 0.5 O2 = H2O + Zn+2
log_k 68.8035
-delta_H -433.157 kJ/mol
# deltafH 0 kJ/mol
-analytic -6.4131e1 -2.0009e-2 2.3921e4 2.3702e1 3.7329e2
# Range 0-300
-Vm 9.162 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref CWM89
Zn(NO3)2:6H2O
Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O
log_k 3.4102
-delta_H 24.7577 kJ/mol
# deltafH -2306.8 kJ/mol
-analytic -1.7152e2 -1.6875e-2 5.6291e3 6.5094e1 9.5649e1
# Range 0-200
-Vm 144.06 # gfw/density
# Extrapol Constant H approx
# Ref WEP+82
Zn(OH)2(beta)
Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
log_k 11.9341
-delta_H -83.2111 kJ/mol
# deltafH -641.851 kJ/mol
-analytic -7.7810e1 -7.8548e-3 7.1994e3 2.7455e1 1.2228e2
# Range 0-200
-Vm 32.60 # gfw/density
# Extrapol Constant H approx
# Ref WEP+82
Zn(OH)2(epsilon)
Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
log_k 11.6625
-delta_H -81.7811 kJ/mol
# deltafH -643.281 kJ/mol
-analytic -7.7938e1 -7.8767e-3 7.1282e3 2.7496e1 1.2107e2
# Range 0-200
-Vm 32.60 # gfw/density
# Extrapol Constant H approx
# Ref WEP+82
Zn2SiO4
Zn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Zn+2
log_k 13.8695
-delta_H -119.399 kJ/mol
# deltafH -1636.75 kJ/mol
-analytic 2.0970e2 5.3663e-2 -1.2724e2 -8.5445e1 -2.2336
# Range 0-200
-Vm 55.03 # Webmineral.com
# Extrapol Constant H approx
# Ref WEP+82
ZnCl2
ZnCl2 = Zn+2 + 2 Cl-
log_k 7.0880
-delta_H -72.4548 kJ/mol
# deltafH -415.09 kJ/mol
-analytic -1.6157e1 -2.5405e-2 2.6505e3 8.8584 4.5015e1
# Range 0-200
-Vm 46.84 # gfw/density
# Extrapol Constant H approx
# Ref WEP+82
ZnCr2O4
ZnCr2O4 + 8 H+ = Zn+2 + 2 Cr+3 + 4 H2O
log_k 7.9161
-delta_H -221.953 kJ/mol
# deltafH -370.88 kcal/mol
-analytic -1.7603e2 -1.0217e-2 1.7414e4 5.1966e1 2.9577e2
# Range 0-200
-Vm 44.03 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 76del/hal
ZnSO4
ZnSO4 = SO4-2 + Zn+2
log_k 3.5452
-delta_H -80.132 kJ/mol
# deltafH -982.855 kJ/mol
-analytic 6.9905 -1.8046e-2 2.2566e3 -2.2819 3.8318e1
# Range 0-200
-Vm 45.61 # gfw/density
# Extrapol Constant H approx
# Ref WEP+82
ZnSO4:6H2O
ZnSO4:6H2O = SO4-2 + Zn+2 + 6 H2O
log_k -1.6846
-delta_H -0.412008 kJ/mol
# deltafH -2777.61 kJ/mol
-analytic -1.4506e2 -1.8736e-2 5.2179e3 5.3121e1 8.8657e1
# Range 0-200
-Vm 130.08 # gfw/density
# Extrapol Constant H approx
# Ref WEP+82
Zoisite
Ca2Al3(SiO4)3OH + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O
log_k 43.3017
-delta_H -458.131 kJ/mol
# deltafH -1643.69 kcal/mol
-analytic 2.5321 -3.5886e-2 1.9902e4 -6.2443 3.1055e2
# Range 0-350
-Vm 135.9
# Extrapol supcrt92
# Ref HDN+78 differ by 2.5 log K at 0C, 0.6 log K at 350C
#---------------------------
# carbfix.dat additions and changes
#---------------------------
Ankerite
CaFe(CO3)2 = Ca+2 + Fe+2 + 2 CO3-2
log_k -20.8732 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic 6743.140988642074 2.3089611210263445 -252723.63251182728 -2681.493160205648 9.661065201605685e6 -0.0008807525923414785 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 66.060 # HP11
Dolomite
CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
log_k -17.5755 # carbfix.dat
-analytic 29.3854 -0.08464 -6474.23 0 0 0 # carbfix.dat
-Vm 64.365 # core10.dat
Siderite #M 115.856
FeCO3 = Fe+2 + CO3-2
log_k -11.0441 # carbfix.dat
-analytic 349.4317054926304 0.03628114046578195 -13573.811090861998 -131.65143185871804 0 0 # carbfix.dat
-Vm 29.378 # core10.dat
Vaterite
CaCO3 = Ca+2 + CO3-2
log_k -7.913 # PB82
-analytic -172.1295 -0.077993 3074.688 71.595 # PB82
-Vm 37.628 # Webmineral
Chamosite
Fe5Al2Si3O10(OH)8 + 16 H+ = 3 SiO2 + 2 Al+3 + 5 Fe+2 + 12 H2O
log_k 51.0989 # Wilson+06 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -2261.8191086219654 -0.05624157931775312 177907.89284663578 751.8600225754568 -1.0016051707895715e7 -0.00016619114943726155 # Wilson+06 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 213.42 # Wilson+06
Ferroactinolite
Ca2Fe5Si8O24H2 + 14 H+ = 8 H2O + 2 Ca++ + 5 Fe++ + 8 SiO2
log_k 53.8577 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -6166.998542330102 -1.037219798091501 365861.8176639852 2233.6116457595454 -2.0884200268246245e7 0.00012380655710718727 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 284.20 # HP11
Analcime
Na0.96Al0.96Si2.04O6:1H2O + 3.84 H+ = 0.96 Al+3 + 2.04 SiO2 + 0.96 Na+ + 2.92 H2O
log_k 6.46778 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -1607.397164637225 -0.20244882417823173 100724.95781836317 567.7196058320366 -6.033769323248515e6 -5.813879879598253e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 97.43 # Neu00
Chabazite-Ca
CaAl2Si4O12:6H2O + 8 H+ = 2 Al+3 + Ca+2 + 4 SiO2 + 10 H2O
log_k 14.7771 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -3008.8025156663593 -0.3755910460310381 188997.49544842725 1062.7947084349842 -1.1188005391588064e7 -0.00002583123991650134 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 247.45 # Neu00
Chabazite-Na
Na2Al2Si4O12:6H2O + 8 H+ = 2 Al+3 + 2 Na+ + 4 SiO2 + 10 H2O
log_k 16.9077 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -3186.8278093507747 -0.418380143168157 196138.93487499916 1132.2901846509246 -1.157949755113691e7 -0.000010048464434853268 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 247.45 # Neu00
Clinoptilolite-Ca
Ca1.5Al3Si15O36:12H2O + 12 H+ = 3 Al+3 + 1.5 Ca+2 + 15 SiO2 + 18 H2O
log_k -6.46186 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -9671.715446207168 -1.2994995558734899 586051.6056233725 3435.4387233980556 -3.6938991496076465e7 0.000020765835897886403 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 628.14 # Neu00
Clinoptilolite-Na
Na3Al3Si15O36:10H2O + 12 H+ = 3 Al+3 + 3 Na+ + 15 SiO2 + 16 H2O
log_k -9.10501 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -9935.986589349232 -1.3651421045919674 595717.5272789554 3537.941435564227 -3.7574827008609205e7 0.00004659640445273473 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 628.14 # Neu00
Heulandite-Ca
CaAl2Si7O18:6H2O + 8 H+ = 2 Al+3 + Ca+2 + 7 SiO2 + 10 H2O
log_k 3.436 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -4716.20373811867 -0.6097204104617631 290361.2230601926 1669.4918855360143 -1.8033731828280084e7 -7.066268784616783e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 319.27 # Neu00
Heulandite-Na
Na2Al2Si7O18:5H2O + 8 H+ = 2 Al+3 + 2 Na+ + 7 SiO2 + 9 H2O
log_k 6.5703 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -4893.663438946976 -0.6527198597381667 298513.6715970333 1737.9764230580004 -1.846214573574453e7 9.017353510490205e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 314.27 # Neu00
Laumontite
CaAl2Si4O12:4.5H2O + 8 H+ = 2 Al+3 + 4 SiO2 + 1 Ca+2 + 8.5 H2O
log_k 14.7774 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -2953.1864248185643 -0.3460678860757567 189179.5402824526 1037.3497867115404 -1.133807260140713e7 -0.000030091905800782725 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 209.68 # Neu00
Leonhardite
CaAl2Si4O12:3.5H2O + 8 H+ = 2 Al+3 + 4 SiO2 + 1 Ca+2 + 7.5 H2O
log_k 14.8743 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -2952.1293972721705 -0.34742048679718 189640.4641323959 1036.5589592559031 -1.1353314773495251e7 -0.00002980389895752243 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 204.6 # Neu00
Mesolite
Ca0.667Na0.666Al2Si3O10:2.667H2O + 8 H+ = 2 Al+3 + 0.667 Ca+2 + 3 SiO2 + 0.666Na+ + 6.667 H2O
log_k 17.4218 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -2514.705149002807 -0.29384113565312087 161655.70641411358 883.4921843216846 -9.406741691291668e6 -0.00003131384483046101 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 171.60 # Neu00
Mordenite-Ca
Ca0.5AlSi5O12:4H2O + 4 H+ = 1 Al+3 + 0.5 Ca+2 + 5 SiO2 + 6 H2O
log_k -7.0717 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -3209.8424385413937 -0.42341047224966527 194516.0226403748 1137.819893904924 -1.2397691837671977e7 6.8216657981027104e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 208.74 # Neu00
Mordenite-Na
NaAlSi5O12:3H2O + 4 H+ = 1 Al+3 + 1 Na+ + 5 SiO2 + 5 H2O
log_k -1.64368 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -3304.0194429277494 -0.44813101451196 199814.8259786772 1174.547352199426 -1.2617592209620891e7 0.00001579003538196579 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 208.74 # Neu00
Natrolite
Na2Al2Si3O10:2H2O + 8 H+ = 2 Al+3 + 3 SiO2 + 2 Na+ + 6 H2O
log_k 19.1579 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -2597.197018319145 -0.31602003400891093 165224.20445157515 915.9259126075954 -9.615658410718244e6 -0.000020437594207700833 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 169.22 # Neu00
Scolecite
CaAl2Si3O10:3H2O + 8 H+ = 2 Al+3 + Ca+2 + 3 SiO2 + 7 H2O
log_k 16.5484 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -2472.9848254242747 -0.282577973571597 159852.11641836836 867.0866007988283 -9.301702517122421e6 -0.00003682208544087395 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 172.29 # Neu00
Stilbite-Ca
CaAl2Si7O18:7H2O + 8 H+ = 2 Al+3 + Ca+2 + 7 SiO2 + 11 H2O
log_k 3.25107 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -4700.580605084462 -0.6041316785312421 289527.09790938033 1663.141867840657 -1.795058537490787e7 -5.933631409739997e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 333.48 # Neu00
Thomsonite
Ca2NaAl5Si5O20:6H2O + 20 H+ = 5 Al+3 + 2 Ca+2 + 5 SiO2 + Na+ + 16 H2O
log_k 53.2914 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -4574.622243877597 -0.4696926814639755 308149.84600719286 1591.2127911035302 -1.7223826926743384e7 -0.00010328397531931611 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 338.10 # Neu00
Wairakite
CaAl2Si4O12:2H2O + 8 H+ = 2 Al+3 + 4 SiO2 + 1 Ca+2 + 6 H2O
log_k 18.7266 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -3019.9452775460704 -0.35597487369231395 196047.2234609314 1059.0051267650902 -1.159849076955757e7 -0.000030402580312874294 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 190.35 # Neu00
Yugawaralite
CaAl2Si6O16:4H2O + 8 H+ = 2 Al+3 + 6 SiO2 + 1 Ca+2 + 8 H2O
log_k 7.98228 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-analytic -4107.23434950416 -0.5135363017836825 257073.67049534645 1449.0996243850718 -1.5841096694718203e7 -0.000015762141005939227 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16
-Vm 265.79 # Neu00
#----------
# 15 gases
#----------
C2H4(g)
C2H4 = C2H4
log_k -2.323631
-delta_H -3.930 kcal/mol
-analytic -14.5616 0.0176 2192.2 0 0 -3.8657e-6
# Range 0-350
-T_c 283 # K
-P_c 50.53
-Omega 0.085 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
# Extrapol supcrt92
# Ref Sho93
C2H6(g)
C2H6 = C2H6
log_k -2.93276
-delta_H -4.509 kcal/mol
-analytic -23.1154 0.0354 3289.1 0 0 -1.5637e-5
# Range 0-350
-T_c 305 # K
-P_c 48.16
-Omega 0.100 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
# Extrapol supcrt92
# Ref HOK+98
C3H8(g)
C3H8 = C3H8
log_k -2.876
-analytic 1.885 -2.55e-2 0 0 0 3.20e-5 # Not the best
# Range 0-350
-T_c 369.522 # K
-P_c 42.4924
-Omega 0.152 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
# Extrapol supcrt92
# Ref HOK+98
CH4(g)
CH4 = CH4
log_k -2.8502
-delta_H -13.0959 kJ/mol
# deltafH -17.88 kcal/mol
-analytic -24.027 4.7146e-3 372.27 6.4264 2.3362e5
# Range 0-350
-T_c 190.6 # K
-P_c 45.40
-Omega 0.008 # phreeqc.dat
# Extrapol supcrt92
# Ref WEP+82, Kel60
CO(g)
CO = CO
log_k -3.0068
-delta_H -10.4349 kJ/mol
# deltafH -26.416 kcal/mol
-analytic -8.0849 9.2114e-3 0 0 2.0813e5
# Range 0-350
-T_c 133 # K
-P_c 34.54
-Omega 0.049 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
# Extrapol supcrt92
# Ref Sho93
CO2(g)
CO2 + H2O = H+ + HCO3-
log_k -7.8136
-delta_H -10.5855 kJ/mol
# deltafH -94.051 kcal/mol
-analytic -8.5938e1 -3.0431e-2 2.0702e3 3.2427e1 3.2328e1
# Range 0-350
-T_c 304.25 # K
-P_c 72.83 # atm, 7.38 MPa, http://webbook.nist.gov/cgi/cbook.cgi?ID=C124389&Units=SI&Mask=4#Thermo-Phase
-Omega 0.225 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
# Extrapol supcrt92
# Ref WEP+82, Kel60
H2(g)
H2 = H2
log_k -3.1050
-delta_H -4.184 kJ/mol
# deltafH 0 kcal/mol
-analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5
# Range 0-350
-T_c 33.2 # K
-P_c 12.80
-Omega 0.225 # phreeqc.dat
# Extrapol supcrt92
# Ref WEP+82, Kel60
H2O(g) # HP98
H2O = 1.000 H2O
-log_k 1.5108
-analytic -1.4782e1 1.0752e-3 2.7519e3 2.7548 4.2945e1
-T_c 647.3
-P_c 220.9
-Omega 0.344
H2S(g)
H2S = H+ + HS-
log_k -7.9759
-delta_H 4.5229 kJ/mol
# deltafH -4.931 kcal/mol
-analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56
# Range 0-350
-T_c 373.2 # K
-P_c 88.20
-Omega 0.1
# Extrapol supcrt92
# Ref WEP+82, Kel60
N2(g)
N2 = N2
log_k -3.1864
-delta_H -10.4391 kJ/mol
# deltafH 0 kcal/mol
-analytic -58.453 1.818e-3 3199 17.909 -27460 # phreeqc.dat
# Range 0-350
-T_c 126.2 # K
-P_c 33.50
-Omega 0.039
# Extrapol supcrt92
# Ref WEP+82, Kel60
NH3(g)
NH3 = NH3
log_k 1.7966
-delta_H -35.2251 kJ/mol
# deltafH -11.021 kcal/mol
-analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192
# Range 0-350
-T_c 405.6 # K
-P_c 111.3
-Omega 0.25
# Extrapol supcrt92
# Ref WEP+82, Kel60
NO(g)
NO + 0.5 H2O + 0.25 O2 = H+ + NO2-
log_k 0.7554
-delta_H -48.8884 kJ/mol
# deltafH 90.241 kJ/mol
-analytic 8.2147 -1.2708e-1 -6.0593e3 2.0504e1 -9.4551e1
# Range 0-300
-T_c 180 # K
-P_c 64.64
-Omega 0.607 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
# Extrapol supcrt92, Cp integration
# Ref AS01, WEP+82 differ by 0.2 log K at 0C, 17 log K at 350C !! flag
NO2(g)
NO2 + 0.5 H2O + 0.25 O2 = H+ + NO3-
log_k 8.3673
-delta_H -94.0124 kJ/mol
# deltafH 33.154 kJ/mol
-analytic 9.4389e1 -2.7511e-1 -1.6783e4 2.1127e1 -2.6191e2
# Range 0-300
-T_c 431 # K
-P_c 99.67
-Omega 0 # Not found
# Extrapol Cp integration
# Ref WEP+82
O2(g)
O2 = O2
log_k -2.8983
-delta_H -12.1336 kJ/mol
# deltafH 0 kcal/mol
-analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5
# Range 0-300
-T_c 154.6 # K phreeqc.dat
-P_c 49.80 # phreeqc.dat
-Omega 0.021 # phreeqc.dat
# Extrapol supcrt92
# Ref WEP+82, Kel60
SO2(g)
SO2 = SO2
log_k 0.1700
-delta_H 0
# deltafH 0 kcal/mol
-analytic -2.0205e1 2.8861e-3 1.4862e3 5.2958 1.2721e5
# Range 0-300
-T_c 430 # K
-P_c 77.67
-Omega 0.251 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf
# Extrapol supcrt92
# Ref WEP+82, Kel60
#----------
# Additional phases added for the purpose of the kinetics
#----------
#Basaltic glass leached layer solubility - calculated from a stoichiometric mixture of amorphous SiO2 and Al(OH)3 in this database.
#NOTE: The analytical expression was calculated assuming a constant Cp for Al(OH)3(am), so that significant systematic errors occur at high temperatures!
Glass_Basalt_leached_layer
Si1.00Al0.35O2(OH)1.05 + 0.35 OH- = 0.35 Al(OH)4- + SiO2
log_k -2.36449
-analytic 77.82514814711445 0.032450265390183614 -1502.5932036570116 -33.02705435543141 -216815.051931841 -7.454186812457974e-6
#Rhyolite glass leached layer solubility - calculated from a stoichiometric mixture of amorphous SiO2 and Al(OH)3 in this database.
#NOTE: The analytical expression was calculated assuming a constant Cp for Al(OH)3(am), so that significant systematic errors occur at high temperatures!
Glass_Rhyolite_leached_layer
Si1.00Al0.23O2(OH)0.69 + 0.23 OH- = 0.23 Al(OH)4- + SiO2
log_k -2.49416
-analytic 5.1557406e+01 2.3750757e-02 -1.7710982e+02 -2.2884601e+01 -3.0907618e+05 -4.8984656e-06
#----------
# Additional phases
##Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals####
# 16 added solids
# The thermodynmaic properties are from the llnl.data database export for Gaspite
#------------
Anglesite
PbSO4 = + Pb+2 + SO4-2
log_k -7.8527
-delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Anglesite
# Enthalpy of formation: -219.87 kcal/mol
-analytic -1.8583e+002 -7.3849e-002 2.8528e+003 7.6936e+001 4.4570e+001
-Vm 47.950 #https://thermoddem.brgm.fr/
# -Range: 0-300
Barite
BaSO4 = + Ba++ + SO4-2
log_k -9.9711
-delta_H 25.9408 kJ/mol # Calculated enthalpy of reaction Barite
# Enthalpy of formation: -352.1 kcal/mol
-analytic -1.8747e+002 -7.5521e-002 2.0790e+003 7.7998e+001 3.2497e+001
-Vm 52.1 #https://thermoddem.brgm.fr/
# -Range: 0-300
Celestite
SrSO4 = + SO4-2 + Sr+2
log_k -5.6771
-delta_H -7.40568 kJ/mol # Calculated enthalpy of reaction Celestite
# Enthalpy of formation: -347.3 kcal/mol
-analytic -1.9063e+002 -7.4552e-002 3.9050e+003 7.8416e+001 6.0991e+001
-Vm 46.25 #https://thermoddem.brgm.fr/
# -Range: 0-300
Cerussite
PbCO3 + H+ = + HCO3- + Pb+2
log_k -3.2091
-delta_H 13.8992 kJ/mol # Calculated enthalpy of reaction Cerussite
# Enthalpy of formation: -168 kcal/mol
-analytic -1.2887e+002 -4.4372e-002 2.2336e+003 5.3091e+001 3.4891e+001
# -Range: 0-300
Fluorapatite
Ca5(PO4)3F +3.0 H+ = + F- + 3.0 HPO4-2 + 5.0 Ca++
log_k -24.9940
-delta_H -90.8915 kJ/mol # Calculated enthalpy of reaction Fluorapatite
# Enthalpy of formation: -6836.12 kJ/mol
-analytic -9.3648e+002 -3.2688e-001 2.4398e+004 3.7461e+002 3.8098e+002
-Vm 157.56 #https://thermoddem.brgm.fr/
# -Range: 0-300
Fluorite
CaF2 = + Ca++ + 2.0 F-
log_k -10.0370
-delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction Fluorite
# Enthalpy of formation: -293 kcal/mol
-analytic -2.5036e+002 -8.4183e-002 4.9525e+003 1.0054e+002 7.7353e+001
-Vm 24.542 #https://thermoddem.brgm.fr/
# -Range: 0-300
Gaspite # M 118.702 https://thermoddem.brgm.fr/
NiCO3 + H+ = HCO3- + Ni+2
log_k -0.74
-analytic -909.497277 -0.146985 50789.653398 329.221149 -2880194.459776
-Vm 26.978 #https://thermoddem.brgm.fr/
# -Range: 0-300
Otavite
CdCO3 + H+ = + Cd++ + HCO3-
log_k -1.7712
-delta_H 0 # Not possible to calculate enthalpy of reaction Otavite
# Enthalpy of formation: 0 kcal/mol
Pyromorphite
Pb5(PO4)3Cl +3.0 H+ = + Cl- + 3.0 HPO4-2 + 5.0 Pb+2
log_k -47.8954
-delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite
# Enthalpy of formation: 0 kcal/mol
Pyromorphite-OH
Pb5(OH)(PO4)3 +4.0 H+ = + H2O + 3.0 HPO4-2 + 5.0 Pb+2
log_k -26.2653
-delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite-OH
-Vm 188.40 #https://thermoddem.brgm.fr/
# Enthalpy of formation: 0 kcal/mol
Rhodochrosite
MnCO3 + H+ = + HCO3- + Mn+2
log_k -0.1928
-delta_H -21.3426 kJ/mol # Calculated enthalpy of reaction Rhodochrosite
# Enthalpy of formation: -212.521 kcal/mol
-analytic -1.6195e+002 -4.9344e-002 5.0937e+003 6.4402e+001 7.9531e+001
-Vm 31.075 #https://thermoddem.brgm.fr/
# -Range: 0-300
Smithsonite
ZnCO3 + H+ = + HCO3- + Zn+2
log_k 0.4633
-delta_H -30.5348 kJ/mol # Calculated enthalpy of reaction Smithsonite
# Enthalpy of formation: -194.26 kcal/mol
-analytic -1.6452e+002 -5.0231e-002 5.5925e+003 6.5139e+001 8.7314e+001
# -Range: 0-300
Strontianite
SrCO3 + H+ = + HCO3- + Sr+2
log_k -0.3137
-delta_H -8.23411 kJ/mol # Calculated enthalpy of reaction Strontianite
# Enthalpy of formation: -294.6 kcal/mol
-analytic -1.3577e+002 -4.4884e-002 3.5729e+003 5.5296e+001 5.5791e+001
# -Range: 0-300
Witherite
BaCO3 + H+ = + Ba+2 + HCO3-
log_k -2.9965
-delta_H 17.1628 kJ/mol # Calculated enthalpy of reaction Witherite
# Enthalpy of formation: -297.5 kcal/mol
-analytic -1.2585e+002 -4.4315e-002 2.0227e+003 5.2239e+001 3.1600e+001
# -Range: 0-300
# A.P. Gysi et al. / Geochimica et Cosmochimica Acta 242 (2018) 143–164
Monazite-Ce # M 235.087 g/mol
CePO4 + H+ = Ce+3 + HPO4-2
log_k -18.12
-analytic 0.968 0.0474 4.384E+03
Variscite # M 157.983 #https://thermoddem.brgm.fr/
AlPO4:2H2O + 2H+ = Al+3 + H2PO4- + 2 H2O
log_k -2.16
-analytic -1069.095997 -0.173224 59751.042067 386.011849 -3287463.862916
-Vm 61.953
##
Illite
K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 +8.0000 H+ = + 0.2500 Mg++ + 0.6000 K+ + 2.3000 Al+++ + 3.5000 SiO2 + 5.0000 H2O
log_k 9.0260
-delta_H -171.764 kJ/mol # Calculated enthalpy of reaction Illite
# Enthalpy of formation: -1394.71 kcal/mol
-analytic 2.6069e+001 -1.2553e-003 1.3670e+004 -2.0232e+001 -1.1204e+006
# -Range: 0-300
#----------
# List of the RATE blocks (details in Hermanska et al. 2022, 2023)
#----------
RATES
Albite #NaAlSi3O8; M 262.219 g/mol
-start
1 name$ = "Albite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 0.7 #mol.m-2.s-1
1001 An = 2.05e-1 #mol.m-2.s-1
1002 Ab = 1.5e-5 #mol.m-2.s-1
1003 Ea = 58000 #J.mol-1
1004 En = 60000 #J.mol-1
1005 Eb = 50000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.3
1010 nb = -0.3
1011 Sig = 3
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR ("Albite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Albite_high #NaAlSi3O8; M 262.219 g/mol
-start
1 name$ = "Albite_high"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 0.7 #mol.m-2.s-1
1001 An = 2.05e-1 #mol.m-2.s-1
1002 Ab = 1.5e-5 #mol.m-2.s-1
1003 Ea = 58000 #J.mol-1
1004 En = 60000 #J.mol-1
1005 Eb = 50000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.3
1010 nb = -0.3
1011 Sig = 3
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR ("Albite_high")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Albite_low #NaAlSi3O8; M 262.219 g/mol
-start
1 name$ = "Albite_low"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 0.7 #mol.m-2.s-1
1001 An = 2.05e-1 #mol.m-2.s-1
1002 Ab = 1.5e-5 #mol.m-2.s-1
1003 Ea = 58000 #J.mol-1
1004 En = 60000 #J.mol-1
1005 Eb = 50000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.3
1010 nb = -0.3
1011 Sig = 3
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR ("Albite_low")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Almandine#Fe3Al2(SiO4)3, M 500.4 g/mol
-start
1 name$ = "Almandine"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 2.0e5#mol/m2/s
1001 An = 2.31e-4#mol/m2/s
1002 Ab = 6.0e-8#mol/m2/s
1003 na = 1
1004 nb = -0.4
1005 Ea = 60000
1006 En = 43200
1007 Eb = 42300
1008 R = 8.314 #J.deg-1.mol-1
1009 ACTI = act("H+")
10010 Sig = 3
#rate equations
2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S
2009 rplus = rplusa + rplusb
3000 rate = rplus * (1 - (SR("Almandine")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Analcime#Na0.96Al0.96Si2.04O6:1H2O; 219.27 g/mol
-start
1 name$ = "Analcime"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 5.0e7#mol.m-2.s-1
1001 An = 1.0e-1 #mol.m-2.s-1
1002 Ab = 7.5e-5 #mol.m-2.s-1
1003 Ea = 63000 #J.mol-1
1004 En = 58500 #J.mol-1
1005 Eb = 58000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 1
1010 nb = -0.4
1011 Sig = 2.04
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
2009 rplus = rplusa + rplusn +rplusb
3000 rate = rplus * (1 - (SR("Analcime")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Andalusite#Al2SiO5, M 162.9 g/mol
-start
1 name$ = "Andalusite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 0.39#mol/m2/s
1001 An = 8.0e-3#mol/m2/s
1002 Ab = 8.8e-15#mol/m2/s
1003 na = 0.15
1004 nb = -1.2
1005 Ea = 58000
1006 En = 60000
1007 Eb = 50000
1008 R = 8.314 #J.deg-1.mol-1
1009 ACTI = act("H+")
1001 Sig = 1
#rate equations
2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
2003 rplusn = An* (exp(-En/ (R * Tk)))* S
2004 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR ("Andalusite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Andesine_ss#Ca0.4Na0.6Al1.4Si2.6O8 , M 268.613 g/mol
-start
1 name$ = "Andesine_ss"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * 268.613 else S = m0 * ((m/m0)^(2/3)) * 268.613 * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
10 SR_Andesine=(SR ("Albite")*0.6)*(SR ("Anorthite")*0.4)
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR_Andesine < 1) Then GoTo 5000 # warning no dissolution reaction
200 If (SR_Andesine > 1) Then GoTo 5000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 146.75#mol.m-2.s-1
1001 An = 0.19 #mol.m-2.s-1
1002 Ab = 1.5e-5 #mol.m-2.s-1
1003 Ea = 58000 #J.mol-1
1004 En = 60000 #J.mol-1
1005 Eb = 50000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.67
1010 nb = -0.35
1011 Sig = 2.6
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR_Andesine^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Andradite#Ca3Fe2(SiO4)3, M 510.9 g/mol
-start
1 name$ = "Andradite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 2.6e5#mol/m2/s
1001 An = 3.2e-4#mol/m2/s
1003 na = 1
1005 Ea = 60000
1006 En = 43200
1008 R = 8.314 #J.deg-1.mol-1
1009 ACTI = act("H+")
10010 Sig = 3
#rate equations
2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
2003 rplusn = An* (exp(-En/ (R * Tk)))* S
2009 rplus = rplusa + rplusn
3000 rate = rplus * (1 - (SR("Andradite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Annite #KFe3AlSi3O10(OH)2; M 511.85 g/mol
-start
1 name$ = "Annite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 5.90e-7 #mol.m-2.s-1
1001 An = 5e-9 #mol.m-2.s-1
1002 Ab = 4e-10 #mol.m-2.s-1
1003 Ea = 18200 #J.mol-1
1004 En = 22000 #J.mol-1
1005 Eb = 25500 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = ACT ("H+")
1008 na = 0.5
1009 nb = -0.16
1010 Sig = 3
#rate equation
2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S
2001 rplusn = An * exp(-En/ (R * Tk)) * S
2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S
2003 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR ("Annite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Anorthite #CaAl2Si2O8; M 278.204 g/mol
-start
1 name$ = "Anorthite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3))* GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 9.82e4 #mol.m-2.s-1
1001 An = 1.5E-1 #mol.m-2.s-1
1002 Ab = 1.5E-5 #mol.m-2.s-1
1003 Ea = 58000 #J.mol-1
1004 En = 60000 #J.mol-1
1005 Eb = 50000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 1.22
1010 nb = -0.35
1011 Sig = 2
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Anorthite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Anthophyllite #Mg7Si8O22(OH)2, M 780.807 g/mol
-start
1 name$ = "Anthophyllite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 5.7e-4 #mol.m-2.s-1
1001 An = 5.0e-6 #mol.m-2.s-1
1002 Ea = 52000 #J.mol-1
1003 En = 48000 #J.mol-1
1004 R = 8.314 #J.deg-1.mol-1
1005 n = 0.42
1006 Sig = 8
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S
2001 rplusn = An* (exp(-En/ (R * Tk)))* S
2010 rplus = rplusa + rplusn
3000 rate = rplus * (1 - (SR ("Anthophyllite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Antigorite #Mg3Si2O5(OH4); M 277 g/mol
-start
1 name$ = "Antigorite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
#------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 2.8e-6 #mol.m-2.s-1
1001 An = 2.0e-8 #mol.m-2.s-1
1003 Ea = 27000 #J.mol-1
1004 En = 27000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.25
1011 Sig = 2
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2009 rplus = rplusa + rplusn
3000 rate = rplus * (1 - (SR("Antigorite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Augite_ss#Mg0.45Fe0.275Ca0.275SiO3;M 113.4 g/mol
-start
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * 113.4 else S = m0 * ((m/m0)^(2/3)) * 113.4 * PARM(2)
4 GOTO 1000
5 S = PARM(2)*TOT("water")
10 SR_Augite=(SR ("Wollastonite")*0.45)*(SR ("Ferrosilite")*0.275)*(SR ("Enstatite")*0.275)
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR_Augite < 1) Then GoTo 5000 # warning no dissolution reaction
200 If (SR_Augite > 1) Then GoTo 5000 # warning no precipitation reaction
#------------------Kinetic calculation---------------------##
#Parameters
1000 Aa =1.52e6
1001 An =350
1002 Ea =81834
1003 En =83000
1004 R = 8.314
1006 Sig = 1
1007 na =0.7
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2009 rplus = rplusa + rplusn
3000 rate = rplus * (1 - (SR_Augite^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Beidellite-Ca#Ca.175Al2.35Si3.65O10(OH)2; M 366.9 g/mol # listed as SMECTITE in DB part 2
-start
1 name$ = "Beidellite-Ca"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
#------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.66e-3 #mol.m-2.s-1
1001 An = 9.0e-10 #mol.m-2.s-1
1002 Ab = 1.5e-9 #mol.m-2.s-1
1003 Ea = 50798 #J.mol-1
1004 En = 30000 #J.mol-1
1005 Eb = 48000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.55
1010 nb = -0.3
1011 Sig = 4
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Beidellite-Ca")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Beidellite-Fe# Fe.175Al2.35Si3.65O10(OH)2 369.7 g/mol # listed as SMECTITE in DB part 2
-start
1 name$ = "Beidellite-Fe"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.66e-3 #mol.m-2.s-1
1001 An = 9.0e-10 #mol.m-2.s-1
1002 Ab = 1.5e-9 #mol.m-2.s-1
1003 Ea = 50798 #J.mol-1
1004 En = 30000 #J.mol-1
1005 Eb = 48000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.55
1010 nb = -0.3
1011 Sig = 3.65
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Beidellite-Fe")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Beidellite-K# K.35Al2.35Si3.65O10(OH)2; M 373.6 g/mol # listed as SMECTITE in DB part 2
-start
1 name$ = "Beidellite-K"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.66e-3 #mol.m-2.s-1
1001 An = 9.0e-10 #mol.m-2.s-1
1002 Ab = 1.5e-9 #mol.m-2.s-1
1003 Ea = 50798 #J.mol-1
1004 En = 30000 #J.mol-1
1005 Eb = 48000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.55
1010 nb = -0.3
1011 Sig = 3.65
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Beidellite-K")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Beidellite-Mg# Mg.175Al2.35Si3.65O10(OH)2; M 364.2 g/mol # listed as SMECTITE in DB part 2
-start
1 name$ = "Beidellite-Mg"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.66e-3 #mol.m-2.s-1
1001 An = 9.0e-10 #mol.m-2.s-1
1002 Ab = 1.5e-9 #mol.m-2.s-1
1003 Ea = 50798 #J.mol-1
1004 En = 30000 #J.mol-1
1005 Eb = 48000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.55
1010 nb = -0.3
1011 Sig = 3.65
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Beidellite-Mg")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Beidellite-Na# Na.35Al2.35Si3.65O10(OH)2 ; M 368.0 g/mol # listed as SMECTITE in DB part 2
-start
1 name$ = "Beidellite-Na"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.66e-3 #mol.m-2.s-1
1001 An = 9.0e-10 #mol.m-2.s-1
1002 Ab = 1.5e-9 #mol.m-2.s-1
1003 Ea = 50798 #J.mol-1
1004 En = 30000 #J.mol-1
1005 Eb = 48000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.55
1010 nb = -0.3
1011 Sig = 3.65
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Beidellite-Na")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Biotite_ss #KFe1.5Mg1.5AlSi3O10(OH)2; M 464.564 g/mol
-start
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * 464.564 else S = m0 * ((m/m0)^(2/3)) * 464.564 * PARM(2)
4 GOTO 1000
5 S = PARM(2)*TOT("water")
10 SR_Biotite=(SR ("Annite")*0.5)*(SR ("Phlogopite")*0.5)
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR_Biotite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR_Biotite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 5.90e-7 #mol.m-2.s-1
1001 An = 5e-9 #mol.m-2.s-1
1002 Ab = 4e-10 #mol.m-2.s-1
1003 Ea = 18200 #J.mol-1
1004 En = 22000 #J.mol-1
1005 Eb = 25500 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = ACT ("H+")
1008 na = 0.5
1009 nb = -0.16
1010 Sig = 3
#rate equation
2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S
2001 rplusn = An * exp(-En/ (R * Tk)) * S
2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S
2003 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR_Biotite^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Bronzite_ss#Mg0.77Fe0.23SiO3, M 107.6 g/mol
-start
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * 107.6 else S = m0 * ((m/m0)^(2/3)) * 107.6 * PARM(2)
4 GOTO 1000
5 S = PARM(2)*TOT("water")
10 SR_Bronzite=(SR ("Enstatite")*0.77)*(SR ("Ferrosilite")*0.23)
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR_Bronzite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR_Bronzite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 9.5e-4# mol.m-2.s-1
1001 An = 7.6e-1# mol.m-2.s-1
1002 Ea = 38548# J/mol
1003 En = 66100# J/mol
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.55
1011 Sig = 1
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2009 rplus = rplusa + rplusn
3000 rate = rplus * (1 - (SR_Bronzite^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Bytownite_ss#Ca0.77Na0.23Al1.77Si2.23O8, M 243.67 g/mol
-start
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * 243.67 else S = m0 * ((m/m0)^(2/3)) * 243.67 * PARM(2)
4 GOTO 1000
5 S = PARM(2)*TOT("water")
10 SR_Bytownite=(SR ("Albite")*0.23)*(SR ("Anorthite")*0.77)
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR_Bytownite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR_Bytownite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 18838.52 #mol.m-2.s-1
1001 An = 0.17 #mol.m-2.s-1
1002 Ab = 1.5e-5 #mol.m-2.s-1
1003 Ea = 58000 #J.mol-1
1004 En = 60000 #J.mol-1
1005 Eb = 50000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 1.105
1010 nb = -0.35
1011 Sig = 2.23
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR_Bytownite^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Chabazite-Ca# CaAl2Si4O12:6H2O
-start
1 name$ = "Chabazite-Ca"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 0.221 #mol.m-2.s-1
1001 An = 1.56e-4 #mol.m-2.s-1
1002 Ab = 4.94e-5 #mol.m-2.s-1
1003 Ea = 33700 #J.mol-1
1004 En = 44200 #J.mol-1
1005 Eb = 44200 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.82
1009 nb = -0.2
1011 Sig = 4
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
2009 rplus = rplusa + rplusn +rplusb
3000 rate = rplus * (1 - (SR("Chabazite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Chabazite-Na# Na2Al2Si4O12:6H2O
-start
1 name$ = "Chabazite-Na"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 0.221 #mol.m-2.s-1
1001 An = 1.56e-4 #mol.m-2.s-1
1002 Ab = 4.94e-5 #mol.m-2.s-1
1003 Ea = 33700 #J.mol-1
1004 En = 44200 #J.mol-1
1005 Eb = 44200 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.82
1009 nb = -0.2
1011 Sig = 4
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
2009 rplus = rplusa + rplusn +rplusb
3000 rate = rplus * (1 - (SR("Chabazite-Na")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Chalcedony# SiO2 M 60.08 g/mol #listed as Amorphous SiO2 in DB part 1
-start
1 name$ = "Chalcedony"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 4.563e-4#mol/m2/s
1001 Ab = 0.0353#mol/m2/s
1002 na = 0.309
1003 nb = -0.41
1004 Ea = 41610
1005 Eb = 73000
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = act("H+")
1009 Sig = 1
#rate equations
2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S
2009 rplus = rplusa + rplusb
3000 rate = rplus * (1 - (SR("Chalcedony")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Chrysotile # Mg3Si2O5(OH4); M 278.9 g/mol
-start
1 name$ = "Chrysotile"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 2.8e-6 #mol.m-2.s-1
1001 An = 2.0e-8 #mol.m-2.s-1
1003 Ea = 27000 #J.mol-1
1004 En = 27000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.25
1011 Sig = 2
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2009 rplus = rplusa + rplusn
3000 rate = rplus * (1 - (SR("Chrysotile")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Chamosite# Fe5Al(AlSi3O10)(OH)8; M 713.44 g/mol
-start
1 name$ = "Chamosite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 1.5e-4 #mol.m-2.s-1
1001 An = 4.7e-11 #mol.m-2.s-1
1002 Ab = 2.0e-12 #mol.m-2.s-1
1003 Ea = 30000 #J.mol-1
1004 En = 15000 #J.mol-1
1005 Eb = 15000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = ACT ("H+")
1008 nA = 0.74
1009 nb = -0.19
1010 Sig = 3
#rate equation
2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S
2001 rplusn = An * exp(-En/ (R * Tk)) * S
2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S
2003 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Chamosite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Clinochlore-14A#Mg5Al(AlSi3O10)(OH)8; M 555.79 g/mol
-start
1 name$ = "Clinochlore-14A"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 1.5e-4 #mol.m-2.s-1
1001 An = 4.7e-11 #mol.m-2.s-1
1002 Ab = 2.0e-12 #mol.m-2.s-1
1003 Ea = 30000 #J.mol-1
1004 En = 15000 #J.mol-1
1005 Eb = 15000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = ACT ("H+")
1008 nA = 0.74
1009 nb = -0.19
1010 Sig = 3
#rate equation
2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S
2001 rplusn = An * exp(-En/ (R * Tk)) * S
2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S
2003 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Clinochlore-14A")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Clinochlore-7A# Mg5Al(AlSi3O10)(OH)8; M 555.79 g/mol
-start
1 name$ = "Clinochlore-7A"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 1.5e-4 #mol.m-2.s-1
1001 An = 4.7e-11 #mol.m-2.s-1
1002 Ab = 2.0e-12 #mol.m-2.s-1
1003 Ea = 30000 #J.mol-1
1004 En = 15000 #J.mol-1
1005 Eb = 15000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = ACT ("H+")
1008 nA = 0.74
1009 nb = -0.19
1010 Sig = 3
#rate equation
2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S
2001 rplusn = An * exp(-En/ (R * Tk)) * S
2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S
2003 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Clinochlore-7A")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Clinoptilolite-Ca# Ca1.5Al3Si15O36:12H2O
-start
1 name$ = "Clinoptilolite-Ca"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 2.48e-2 #mol.m-2.s-1
1001 An = 1.39e-5 #mol.m-2.s-1
1002 Ab = 3.5e-6 #mol.m-2.s-1
1003 Ea = 33700 #J.mol-1
1004 En = 44200 #J.mol-1
1005 Eb = 44200 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.82
1009 nb = -0.2
1011 Sig = 15
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
2009 rplus = rplusa + rplusn +rplusb
3000 rate = rplus * (1 - (SR ("Clinoptilolite-Ca")
/Sig))
4000 moles = rate * time
5000 save moles
-end
Clinoptilolite-Na# Na3Al3Si15O36:10H2O
-start
1 name$ = "Clinoptilolite-Na"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 2.48e-2 #mol.m-2.s-1
1001 An = 1.39e-5 #mol.m-2.s-1
1002 Ab = 3.5e-6 #mol.m-2.s-1
1003 Ea = 33700 #J.mol-1
1004 En = 44200 #J.mol-1
1005 Eb = 44200 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.82
1009 nb = -0.2
1011 Sig = 15
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
2009 rplus = rplusa + rplusn +rplusb
3000 rate = rplus * (1 - (SR("Clinoptilolite-Na")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Cristobalite(alpha)#SiO2; M 60.08 g/mol
-start
1 name$ = "Cristobalite(alpha)"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 4.03e-4#mol/m2/s
1001 Ab = 0.105#mol/m2/s
1002 na = 0.309
1003 nb = -0.41
1004 Ea = 45600
1005 Eb = 80000
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = act("H+")
1009 Sig = 1
#rate equations
2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S
2009 rplus = rplusa + rplusb
3000 rate = rplus * (1 - (SR("Cristobalite(alpha)")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Cristobalite(beta)#SiO2, M 60.08 g/mol
-start
1 name$ = "Cristobalite(beta)"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 4.03e-4#mol/m2/s
1001 Ab = 0.105#mol/m2/s
1002 na = 0.309
1003 nb = -0.41
1004 Ea = 45600
1005 Eb = 80000
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = act("H+")
1009 Sig = 1
#rate equations
2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S
2009 rplus = rplusa + rplusb
3000 rate = rplus * (1 - (SR ("Cristobalite(beta)")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Daphnite-14A#Fe5Al(AlSi3O10)(OH)8;M 713.44 g/mol
-start
1 name$ = "Daphnite-14A"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 1.5e-4 #mol.m-2.s-1
1001 An = 4.7e-11 #mol.m-2.s-1
1002 Ab = 2.0e-12 #mol.m-2.s-1
1003 Ea = 30000 #J.mol-1
1004 En = 15000 #J.mol-1
1005 Eb = 15000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = ACT ("H+")
1008 nA = 0.74
1009 nb = -0.19
1010 Sig = 3
#rate equation
2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S
2001 rplusn = An * exp(-En/ (R * Tk)) * S
2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S
2003 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR ("Daphnite-14A")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Daphnite-7A#Fe5Al(AlSi3O10)(OH)8; M 713.44 g/mol
-start
1 name$ = "Daphnite-7A"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 1.5e-4 #mol.m-2.s-1
1001 An = 4.7e-11 #mol.m-2.s-1
1002 Ab = 2.0e-12 #mol.m-2.s-1
1003 Ea = 30000 #J.mol-1
1004 En = 15000 #J.mol-1
1005 Eb = 15000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = ACT ("H+")
1008 nA = 0.74
1009 nb = -0.19
1010 Sig = 3
#rate equation
2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S
2001 rplusn = An * exp(-En/ (R * Tk)) * S
2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S
2003 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR ("Daphnite-7A")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Diopside #CaMgSi2O6; M 216.55 g/mol
-start
1 name$ = "Diopside"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 8.55e-5 #mol.m-2.s-1
1001 An = 4.30e-4 #mol.m-2.s-1
1003 Ea = 32654 #J.mol-1
1004 En = 43866 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = act("H+")
1008 na = 0.25
1009 Sig = 2
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S
2002 rplusn = An* (exp(-En/ (R * Tk)))* S
2009 rplus = rplusa + rplusn
3000 rate = rplus * (1 - (SR ("Diopside")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Enstatite#MgSiO3;M 100.387 g/mol
-start
1 name$ = "Enstatite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 0.574 #mol.m-2.s-1
1001 An = 6252 #mol.m-2.s-1
1003 Ea = 46080 #J.mol-1
1004 En = 89538 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = act("H+")
1008 na = 0.5
1010 Sig = 1
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S
2002 rplusn = An* (exp(-En/ (R * Tk)))* S
2009 rplus = rplusa + rplusn
3000 rate = rplus * (1 - (SR ("Enstatite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Epidote#Ca2FeAl2Si3O12OH;M 483.215 g/mol
-start
1 name$ = "Epidote"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 1.09 #mol.m-2.s-1
1001 An = 5.13e-5 #mol.m-2.s-1
1002 Ab = 1.40e-9 #mol.m-2.s-1
1003 Ea = 60000 #J.mol-1
1004 En = 43200 #J.mol-1
1005 Eb = 42300 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = act("H+")
1008 na = 0.30
1009 nb = -0.4
1010 Sig = 3
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S
2002 rplusn = An* (exp(-En/ (R * Tk)))* S
2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR ("Epidote")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Epidote-ord#Ca2FeAl2Si3O12OH;M 483.215 g/mol
-start
1 name$ = "Epidote-ord"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 1.14e1 #mol.m-2.s-1
1001 An = 5.13e-5 #mol.m-2.s-1
1002 Ab = 1.40e-9 #mol.m-2.s-1
1003 Ea = 60000 #J.mol-1
1004 En = 43200 #J.mol-1
1005 Eb = 42300 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = act("H+")
1008 na = 0.56
1009 nb = -0.4
1010 Sig = 3
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S
2002 rplusn = An* (exp(-En/ (R * Tk)))* S
2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR ("Epidote-ord")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Fayalite #Fe2SiO4;M 203.771 g/mol
-start
1 name$ = "Fayalite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa =1.20e6# mol.m-2.s-1
1001 Ab =1.91e3# mol.m-2.s-1
1002 Ea =70400# J/mol
1003 Eb =60900# J/mol
1004 R = 8.314 #J.deg-1.mol-1
1006 Sig = 1
1007 na =0.44
1008 nb =0.22
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb)* S
2002 rplus = rplusa + rplusb
4000 rate = rplus * (1 - SR("Fayalite")^(1/Sig))
5000 moles = rate * time
6000 save moles
-end
Ferroactinolite #Ca2Fe5Si8O22(OH)2, M 970.053 g/mol, kinetic parameters from Tremolite
-start
1 name$ = "Ferroactinolite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
5 S = PARM(2)*TOT("water")
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 3.0e-3 #mol.m-2.s-1
1001 An = 2.0e-5 #mol.m-2.s-1
1002 Ea = 50000 #J.mol-1
1003 En = 48000 #J.mol-1
1004 R = 8.314 #J.deg-1.mol-1
1005 n = 0.22
1006 Sig = 8
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S
2001 rplusn = An* (exp(-En/ (R * Tk)))* S
2010 rplus = rplusa + rplusn
3000 rate = rplus * (1 - (SR("Ferroactinolite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Forsterite #Mg2SiO4, M 140.692 g/mol
-start
1 name$ = "Forsterite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa =14.8e4# mol.m-2.s-1
1001 Ab =220# mol.m-2.s-1
1002 Ea =70400# J/mol
1003 Eb =60900# J/mol
1004 R = 8.314 #J.deg-1.mol-1
1006 Sig = 1
1007 na = 0.44
1008 nb = 0.22
#Rate Equation
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusb
4000 rate = rplus * (1 - SR("Forsterite")^(1/Sig))
5000 moles = rate * time
6000 save moles
-end
Glass_Basalt#SiTi0.02Al0.36Fe0.19Mg0.28Ca0.26Na0.08K0.008O3.364 , M 122.566 g/mol
-start
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * 122.566 else S = m0 * ((m/m0)^(2/3)) * 122.566 * PARM(2)
4 GOTO 1000
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR ("Glass_Basalt_leached_layer") < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR ("Glass_Basalt_leached_layer") > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
# parameters
1000 if (m0<=0) then go to 5000
1001 Aa = 1.08e-4 #mol.m-2.s-1
1003 Ea = 21500 #J.mol-1
1006 R = 8.3144 #J.deg-1.mol-1
1007 ACTI = (ACT ("H+")^3)/(ACT("Al+3"))
1008 n = 1/3
1009 Sig = 1
#rate equation
2000 rplus = Aa * ACTI^n * exp(-Ea/ (R * Tk)) * S
3000 rate = rplus * (1 - (SR ("Glass_Basalt_leached_layer")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Glass_Rhyolite#SiAl0.23Na0.13Fe0.05K0.05Ca0.03Mg0.007Ti0.004O2.536; M 84.165 g/mol
-start
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * 84.165 else S = m0 * ((m/m0)^(2/3)) * 84.165 * PARM(2)
4 GOTO 1000
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR("Glass_Rhyolite_leached_layer") < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR("Glass_Rhyolite_leached_layer") > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.6e-3 #mol.m-2.s-1
1002 Ab = 7.0e-8 #mol.m-2.s-1
1003 Ea = 36000 #J.mol-1
1005 Eb = 52000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.48
1010 nb = -0.6
1011 Sig = 1
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusb
3000 rate = rplus * (1 - (SR("Glass_Rhyolite_leached_layer")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Glaucophane_ss#Na2Mg3Al2Si8O22(OH)2, M 783.531 g/mol
-start
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * 783.531 else S = m0 * ((m/m0)^(2/3)) * 783.531 * PARM(2)
4 GOTO 1000
5 S = PARM(2)*TOT("water")
10 SR_Glaucophane =((SR ("Anthophyllite")*1)*(SR ("Jadeite")*2))*(SR ("Enstatite")*(-4))
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR_Glaucophane < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR_Glaucophane > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 220 #mol.m-2.s-1
1001 Ab = 1.0e-4 #mol.m-2.s-1
1002 Ea = 50000 #J.mol-1
1003 Eb = 48000 #J.mol-1
1004 R = 8.314 #J.deg-1.mol-1
1005 na = 0.7
1006 nb = -0.12
1007 Sig = 8
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
2009 rplus = rplusa + rplusb
3000 rate = rplus * (1 - (SR_Glaucophane^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Grossular#Ca3Al2(SiO4)3, M 453 g/mol
-start
1 name$ = "Grossular"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 2.0e5#mol/m2/s
1001 An = 2.31e-4#mol/m2/s
1002 Ab = 6.0e-8#mol/m2/s
1003 na = 1
1004 nb = -0.4
1005 Ea = 60000
1006 En = 43200
1007 Eb = 42300
1008 R = 8.314 #J.deg-1.mol-1
1009 ACTI = act("H+")
10010 Sig = 3
#rate equations
2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S
2009 rplus = rplusa + rplusb
3000 rate = rplus * (1 - (SR("Grossular")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Heulandite-Ca# CaAl2Si7O18:6H2O
-start
1 name$ = "Heulandite-Ca"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 2.48e-2 #mol.m-2.s-1
1001 An = 1.39e-5 #mol.m-2.s-1
1002 Ab = 3.5e-6 #mol.m-2.s-1
1003 Ea = 33700 #J.mol-1
1004 En = 44200 #J.mol-1
1005 Eb = 44200 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.82
1009 nb = -0.2
1011 Sig = 7
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
2009 rplus = rplusa + rplusn +rplusb
3000 rate = rplus * (1 - (SR("Heulandite-Ca")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Heulandite-Na# Na2Al2Si7O18:5H2O
-start
1 name$ = "Heulandite-Na"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 2.48e-2 #mol.m-2.s-1
1001 An = 1.39e-5 #mol.m-2.s-1
1002 Ab = 3.5e-6 #mol.m-2.s-1
1003 Ea = 33700 #J.mol-1
1004 En = 44200 #J.mol-1
1005 Eb = 44200 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.82
1009 nb = -0.2
1011 Sig = 7
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
2009 rplus = rplusa + rplusn +rplusb
3000 rate = rplus * (1 - (SR("Heulandite-Na")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Hornblende_ss#Ca2(Mg4Al)(Si7Al)O22(OH)2, M 813.927 g/mol
-start
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * 813.927 else S = m0 * ((m/m0)^(2/3)) * 813.927 * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
10 SR_Hornblende =((SR ("Tremolite")*1)*(SR ("Corundum")*1))*(SR ("Enstatite")*(-1))
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR_Hornblende < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR_Hornblende > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 5.0e-3 #mol.m-2.s-1
1001 Ab = 2.1e-5 #mol.m-2.s-1
1002 Ea = 50000 #J.mol-1
1003 Eb = 48000 #J.mol-1
1004 R = 8.314 #J.deg-1.mol-1
1005 na = 0.17
1006 nb = -0.12
1007 Sig = 7
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
2009 rplus = rplusa + rplusb
3000 rate = rplus * (1 - (SR_Hornblende^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Illite# K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2
-start
1 name$ = "Illite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 7.3e-4 #mol.m-2.s-1
1001 An = 3.348e-3 #mol.m-2.s-1
1002 Ab = 6.0e-8 #mol.m-2.s-1
1003 Ea = 50000 #J.mol-1
1004 En = 70000 #J.mol-1
1005 Eb = 74000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.55
1009 nb = -0.6
1011 Sig = 3.5
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
2009 rplus = rplusa + rplusn +rplusb
3000 rate = rplus * (1 - (SR("Illite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Jadeite# NaAl(SiO3)2;M 203.9 g/mol
-start
1 name$ = "Jadeite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 25 #mol.m-2.s-1
1001 An = 2.70e5 #mol.m-2.s-1
1003 Ea = 46080 #J.mol-1
1004 En = 89538 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = act("H+")
1008 na = 0.5
1010 Sig = 2
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S
2002 rplusn = An* (exp(-En/ (R * Tk)))* S
2009 rplus = rplusa + rplusn
3000 rate = rplus * (1 - (SR("Jadeite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Kaolinite # Al2Si2O5(OH)4; M 258.16 g/mol
-start
1 name$ = "Kaolinite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 2.85 #mol.m-2.s-1
1001 An = 4.15e-3 #mol.m-2.s-1
1002 Ab = 2.40e-11 #mol.m-2.s-1
1003 Ea = 73000 #J.mol-1
1004 En = 67000 #J.mol-1
1005 Eb = 61000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.45
1010 nb = -0.76
1011 Sig = 2
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 -SR("Kaolinite")^(1/Sig))
4000 moles = rate * time
5000 save moles
-end
K-Feldspar #KAlSi3O8; M 278.33 g/mol
-start
1 name$ = "K-Feldspar"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 0.05 # mol.m-2.s-1
1001 An = 1.08e-2 # mol.m-2.s-1
1002 Ab = 1.2e-10 # mol.m-2.s-1
1003 Ea = 51700 # J/mol
1004 En = 60000 # J/mol
1005 Eb = 62195 # J/mol
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = act("H+") #
1008 Sig = 3
1009 nA = 0.45
1010 nb = -0.75
#Rate Equation
3000 rplusa = Aa * ACTI^nA * exp (-Ea/ (R * Tk)) * S
3001 rplusn = An * exp (-En/ (R * Tk)) * S
3002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* ACTI^(nC) * S
3003 rplus = rplusa + rplusn + rplusb
4000 rate = rplus * (1 - SR("K-Feldspar")^(1/Sig))
5000 moles = rate * time
6000 save moles
-end
Kyanite# Al2SiO5, M 162.9 g/mol
-start
1 name$ = "Kyanite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 0.115#mol/m2/s
1001 An = 1e-3#mol/m2/s
1002 Ab = 1.5e-13#mol/m2/s
1003 na = 0.15
1004 nb = -1
1005 Ea = 58000
1006 En = 60000
1007 Eb = 50000
1008 R = 8.314 #J.deg-1.mol-1
1009 ACTI = act("H+")
1001 Sig = 1
#rate equations
2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
2003 rplusn = An* (exp(-En/ (R * Tk)))* S
2004 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Kyanite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Larnite #Ca2SiO4;M 172.237 g/mol
-start
1 name$ = "Larnite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 5.25e8# mol.m-2.s-1
1001 Ab = 8.25e5# mol.m-2.s-1
1002 Ea = 70400# J/mol
1003 Eb = 60900# J/mol
1004 R = 8.314 #J.deg-1.mol-1
1006 Sig = 1
1007 na =0.44
1008 nb =0.22
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb)* S
2002 rplus = rplusa + rplusb
4000 rate = rplus * (1 - SR ("Larnite")^(1/Sig))
5000 moles = rate * time
6000 save moles
-end
Labradorite_ss# Ca0.68Na0.32Al1.68Si2.32O8, M 245.84 g/mol
-start
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * 245.84 else S = m0 * ((m/m0)^(2/3)) * 245.84 * PARM(2)
4 GOTO 1000
5 S = PARM(2)*TOT("water")
10 SR_Labradorite=(SR ("Albite")*0.32)*(SR ("Anorthite")*0.68)
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR_Labradorite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR_Labradorite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 5886.557 #mol.m-2.s-1
1001 An = 0.17 #mol.m-2.s-1
1002 Ab = 1.5e-5 #mol.m-2.s-1
1003 Ea = 58000 #J.mol-1
1004 En = 60000 #J.mol-1
1005 Eb = 50000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 1.0
1010 nb = -0.35
1011 Sig = 2.32
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
2010 SR_Labradorite=(SR ("Albite")*0.32)*(SR ("Anorthite")*0.68)
3000 rate = rplus * (1 - (SR_Labradorite^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Labradorite_ss_an55# Ca0.55Na0.45Al1.68Si2.32O8, M 245.84 g/mol
-start
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * 245.84 else S = m0 * ((m/m0)^(2/3)) * 245.84 * PARM(2)
4 GOTO 1000
5 S = PARM(2)*TOT("water")
10 Labradorite_ss_an55=(SR ("Albite")*0.55)*(SR ("Anorthite")*0.55)
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR_Labradorite_an55 < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR_Labradorite_an55 > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 5886.557 #mol.m-2.s-1
1001 An = 0.17 #mol.m-2.s-1
1002 Ab = 1.5e-5 #mol.m-2.s-1
1003 Ea = 58000 #J.mol-1
1004 En = 60000 #J.mol-1
1005 Eb = 50000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 1.0
1010 nb = -0.35
1011 Sig = 2.32
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (Labradorite_ss_an55^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Laumontite# CaAl2Si4O12:4.5H2O
-start
1 name$ = "Laumontite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 0.25 #mol.m-2.s-1
1001 An = 1.39e-3 #mol.m-2.s-1
1002 Ab = 7.5e-6 #mol.m-2.s-1
1003 Ea = 33700 #J.mol-1
1004 En = 44200 #J.mol-1
1005 Eb = 44200 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.82
1009 nb = -0.2
1011 Sig = 4
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
2009 rplus = rplusa + rplusn +rplusb
3000 rate = rplus * (1 - (SR("Laumontite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Lizardite #Mg3Si2O5(OH4); M 277 g/mol
-start
1 name$ = "Lizardite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 2.8e-6 #mol.m-2.s-1
1001 An = 2.0e-8 #mol.m-2.s-1
1003 Ea = 27000 #J.mol-1
1004 En = 27000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.25
1011 Sig = 2
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2009 rplus = rplusa + rplusn
3000 rate = rplus * (1 - (SR("Lizardite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Leonhardite# CaAl2Si4O12:3.5H2O
-start
1 name$ = "Leonhardite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 0.25 #mol.m-2.s-1
1001 An = 1.39e-3 #mol.m-2.s-1
1002 Ab = 7.5e-6 #mol.m-2.s-1
1003 Ea = 33700 #J.mol-1
1004 En = 44200 #J.mol-1
1005 Eb = 44200 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.82
1009 nb = -0.2
1011 Sig = 4
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
2009 rplus = rplusa + rplusn +rplusb
3000 rate = rplus * (1 - (SR("Leonhardite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Maximum_Microcline #KAlSi3O8; M 278.33 g/mol
-start
1 name$ = "Maximum_Microcline"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 0.05 # mol.m-2.s-1
1001 An = 1.08e-2 # mol.m-2.s-1
1002 Ab = 1.2e-10 # mol.m-2.s-1
1003 Ea = 51700 # J/mol
1004 En = 60000 # J/mol
1005 Eb = 62195 # J/mol
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = act("H+") #
1008 Sig = 3
1009 nA = 0.45
1010 nb = -0.75
#Rate Equation
3000 rplusa = Aa * ACTI^nA * exp (-Ea/ (R * Tk)) * S
3001 rplusn = An * exp (-En/ (R * Tk)) * S
3002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* ACTI^(nC) * S
3003 rplus = rplusa + rplusn + rplusb
4000 rate = rplus * (1 - SR("Maximum_Microcline")^(1/Sig))
5000 moles = rate * time
6000 save moles
-end
Mesolite# Ca0.667Na0.666Al2Si3O10:2.667H2O
-start
1 name$ = "Mesolite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.97 #mol.m-2.s-1
1001 An = 1.11e-3 #mol.m-2.s-1
1002 Ab = 5.54e-4 #mol.m-2.s-1
1003 Ea = 33700 #J.mol-1
1004 En = 44200 #J.mol-1
1005 Eb = 44200 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.82
1009 nb = -0.2
1011 Sig = 3
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
2009 rplus = rplusa + rplusn +rplusb
3000 rate = rplus * (1 - (SR("Mesolite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Montmor-Ca# Ca.175Mg.35Al1.65Si4O10(OH)2
-start
1 name$ = "Montmor-Ca"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.66e-3 #mol.m-2.s-1
1001 An = 9.0e-10 #mol.m-2.s-1
1002 Ab = 1.5e-9 #mol.m-2.s-1
1003 Ea = 50798 #J.mol-1
1004 En = 30000 #J.mol-1
1005 Eb = 48000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.55
1010 nb = -0.3
1011 Sig = 4
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Montmor-Ca")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Montmor-Mg# Mg.525Al1.65Si4O10(OH)2; M 363.6 g/mol
-start
1 name$ = "Montmor-Mg"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.66e-3 #mol.m-2.s-1
1001 An = 9.0e-10 #mol.m-2.s-1
1002 Ab = 1.5e-9 #mol.m-2.s-1
1003 Ea = 50798 #J.mol-1
1004 En = 30000 #J.mol-1
1005 Eb = 48000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.55
1010 nb = -0.3
1011 Sig = 4
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Montmor-Mg")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Montmor-K#
-start
1 name$ = "Montmor-K"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.66e-3 #mol.m-2.s-1
1001 An = 9.0e-10 #mol.m-2.s-1
1002 Ab = 1.5e-9 #mol.m-2.s-1
1003 Ea = 50798 #J.mol-1
1004 En = 30000 #J.mol-1
1005 Eb = 48000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.55
1010 nb = -0.3
1011 Sig = 4
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Montmor-K")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Mordenite-Ca# Ca0.5AlSi5O12:4H2O
-start
1 name$ = "Mordenite-Ca"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution only or precipitation only option---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000 else goto 1000 # warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 else goto 1000# warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 2.48e-2 #mol.m-2.s-1
1001 An = 1.39e-5 #mol.m-2.s-1
1002 Ab = 3.5e-6 #mol.m-2.s-1
1003 Ea = 33700 #J.mol-1
1004 En = 44200 #J.mol-1
1005 Eb = 44200 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.82
1009 nb = -0.2
1011 Sig = 5
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
2009 rplus = rplusa + rplusn +rplusb
3000 rate = rplus * (1 - (SR("Mordenite-Ca")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Mordenite-Na# NaAlSi5O12:3H2O
-start
1 name$ = "Mordenite-Na"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution only or precipitation only option---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 2.48e-2 #mol.m-2.s-1
1001 An = 1.39e-5 #mol.m-2.s-1
1002 Ab = 3.5e-6 #mol.m-2.s-1
1003 Ea = 33700 #J.mol-1
1004 En = 44200 #J.mol-1
1005 Eb = 44200 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.82
1009 nb = -0.2
1011 Sig = 5
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
2009 rplus = rplusa + rplusn +rplusb
3000 rate = rplus * (1 - (SR("Mordenite-Na")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Muscovite #KAl3Si3O10(OH)2, M 398.303 g/mol
-start
1 name$ = "Muscovite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution only or precipitation only option---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 0.000126#mol.m-2.s-1
1001 An = 0.00000631#mol.m-2.s-1
1002 Ab = 0.0000316#mol.m-2.s-1
1004 Ea = 41311 #J.mol-1
1005 En = 39301 #J.mol-1
1006 Eb = 56950 #J.mol-1
1008 R = 8.314 #J.deg-1.mol-1
1009 nA = 0.37
1010 nb = -0.22
2000 Sig = 3
#rate equations
2005 rplusa = Aa* (exp(-Ea/ (R * Tk)))*((act("H+"))^nA )* S
2006 rplusn = An* (exp(-En/ (R * Tk)))* S
2007 rplusb = Ab* (exp(-Eb/ (R * Tk)))*((act("H+"))^nb)* S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Muscovite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Natrolite# Na2Al2Si3O10:2H2O
-start
1 name$ = "Natrolite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution only or precipitation only option---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.97 #mol.m-2.s-1
1001 An = 1.11e-3 #mol.m-2.s-1
1002 Ab = 5.54e-4 #mol.m-2.s-1
1003 Ea = 33700 #J.mol-1
1004 En = 44200 #J.mol-1
1005 Eb = 44200 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.82
1009 nb = -0.2
1011 Sig = 3
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
2009 rplus = rplusa + rplusn +rplusb
3000 rate = rplus * (1 - (SR("Natrolite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Nepheline #NaAlSiO4
-start
1 name$ = "NaAlSiO4"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 5e7 #mol.m-2.s-1
1001 An = 0.1 #mol.m-2.s-1
1002 Ab = 7.5e-5 #mol.m-2.s-1
1003 Ea = 63000 #J.mol-1
1004 En = 58500 #J.mol-1
1005 Eb = 58000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 1.0
1009 nb = -0.4
1011 Sig = 1
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
2009 rplus = rplusa + rplusn +rplusb
3000 rate = rplus * (1 - (SR("NaAlSiO4")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Nontronite-Ca# Ca.175Fe2Al.35Si3.65H2O12; M 424.7 g/mol # listed as SMECTITE in DB part 2
-start
1 name$ = "Nontronite-Ca"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution only or precipitation only option---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.66e-3 #mol.m-2.s-1
1001 An = 9.0e-10 #mol.m-2.s-1
1002 Ab = 1.5e-9 #mol.m-2.s-1
1003 Ea = 50798 #J.mol-1
1004 En = 30000 #J.mol-1
1005 Eb = 48000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.55
1010 nb = -0.3
1011 Sig = 3.65
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Nontronite-Ca")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Nontronite-K# K.35Fe2Al.35Si3.65H2O12; M 431.3 g/mol # listed as SMECTITE in DB part 2
-start
1 name$ = "Nontronite-K"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution only or precipitation only option---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.66e-3 #mol.m-2.s-1
1001 An = 9.0e-10 #mol.m-2.s-1
1002 Ab = 1.5e-9 #mol.m-2.s-1
1003 Ea = 50798 #J.mol-1
1004 En = 30000 #J.mol-1
1005 Eb = 48000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.55
1010 nb = -0.3
1011 Sig = 3.65
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Nontronite-K")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Nontronite-Mg# Mg.175Fe2Al.35Si3.65H2O12; M 421.9 g/mol # listed as SMECTITE in DB part 2
-start
1 name$ = "Nontronite-Mg"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution only or precipitation only option---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.66e-3 #mol.m-2.s-1
1001 An = 9.0e-10 #mol.m-2.s-1
1002 Ab = 1.5e-9 #mol.m-2.s-1
1003 Ea = 50798 #J.mol-1
1004 En = 30000 #J.mol-1
1005 Eb = 48000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.55
1010 nb = -0.3
1011 Sig = 3.65
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Nontronite-Mg")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Nontronite-Na# Na.35Fe2Al.35Si3.65H2O12; M 425.7 g/mol # listed as SMECTITE in DB part 2
-start
1 name$ = "Nontronite-Na"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution only or precipitation only option---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.66e-3 #mol.m-2.s-1
1001 An = 9.0e-10 #mol.m-2.s-1
1002 Ab = 1.5e-9 #mol.m-2.s-1
1003 Ea = 50798 #J.mol-1
1004 En = 30000 #J.mol-1
1005 Eb = 48000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.55
1010 nb = -0.3
1011 Sig = 3.65
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Nontronite-Na")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Oligoclase_ss#Ca0.186Na0.814Al1.186Si2.814O8, M 265.2 g/mol
-start
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * 265.2 else S = m0 * ((m/m0)^(2/3)) * 265.2 * PARM(2)
4 GOTO 1000
5 S = PARM(2)*TOT("water")
10 SR_Oligoclase=(SR ("Albite")*0.814)*(SR ("Anorthite")*0.186)
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR_Oligoclase < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR_Oligoclase > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 6.8 #mol.m-2.s-1
1001 An = 0.2 #mol.m-2.s-1
1002 Ab = 1.5e-5 #mol.m-2.s-1
1003 Ea = 58000 #J.mol-1
1004 En = 60000 #J.mol-1
1005 Eb = 50000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.38
1010 nb = -0.35
1011 Sig = 2.814
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR_Oligoclase^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Olivine_ss#Mg1.8Fe0.2SiO4;M 147.31 g/mol
-start
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * 147.31 else S = m0 * ((m/m0)^(2/3)) * 113.4 * PARM(2)
4 GOTO 1000
5 S = PARM(2)*TOT("water")
10 SR_Olivine=(SR ("Forsterite")*0.9)*(SR ("Fayalite")*0.1)
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR_Olivine < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR_Olivine > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa =14.8e4# mol.m-2.s-1 # Forsterite rate!
1001 Ab =220# mol.m-2.s-1 # Forsterite rate!
1002 Ea =70400# J/mol
1003 Eb =60900# J/mol
1004 R = 8.314 #J.deg-1.mol-1
1006 Sig = 1
1007 na = 0.44
1008 nb = 0.22
#Rate Equation
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusb
3000 rate = rplus * (1 - (SR_Olivine^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Paragonite # NaAl3Si3O10(OH)2
-start
1 name$ = "Paragonite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 7.3e-4 #mol.m-2.s-1
1001 An = 3.48e-3 #mol.m-2.s-1
1002 Ab = 6.0e-8 #mol.m-2.s-1
1003 Ea = 50000 #J.mol-1
1004 En = 70000 #J.mol-1
1005 Eb = 74000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.55
1009 nb = -0.6
1011 Sig = 3
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
2009 rplus = rplusa + rplusn +rplusb
3000 rate = rplus * (1 - (SR("Paragonite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Pargasite #NaCa2Al3Mg4Si6O22(OH)2, M 835.814 g/mol, kinetic parameters from glaucophane in DB P1
-start
1 name$ = "Pargasite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution only or precipitation only option---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 3.327e8 #mol.m-2.s-1
1001 Ab = 5000 #mol.m-2.s-1
1002 Ea = 85000 #J.mol-1
1003 Eb = 94400 #J.mol-1
1004 R = 8.314 #J.deg-1.mol-1
1005 na = 0.7
1006 nb = -0.12
1007 Sig = 6
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
2010 rplus = rplusa + rplusb
3000 rate = rplus * (1 - (SR("Pargasite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Phlogopite #KAlMg3Si3O10(OH)2; M 417.25
-start
1 name$ = "Phlogopite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution only or precipitation only option---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 5.90e-7 #mol.m-2.s-1
1001 An = 5e-9 #mol.m-2.s-1
1002 Ab = 4e-10 #mol.m-2.s-1
1003 Ea = 18200 #J.mol-1
1004 En = 22000 #J.mol-1
1005 Eb = 25500 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = ACT ("H+")
1008 na = 0.5
1009 nb = -0.16
1010 Sig = 3
#rate equation
2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S
2001 rplusn = An * exp(-En/ (R * Tk)) * S
2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S
2003 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR ("Phlogopite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Prehnite#Ca2Al2Si3O10(OH)2 ;M 415.1 g/mol
-start
1 name$ = "Prehnite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution only or precipitation only option---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 1.30e3 #mol.m-2.s-1
1001 An = 1.0 #mol.m-2.s-1
1002 Ab = 1.53e1 #mol.m-2.s-1
1003 Ea = 77000 #J.mol-1
1004 En = 80000 #J.mol-1
1005 Eb = 80000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = act("H+")
1008 na = 0.35
1009 nb = -0.075
1010 Sig = 3
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S
2002 rplusn = An* (exp(-En/ (R * Tk)))* S
2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Prehnite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Pyrophyllite#Al2Si4O10(OH)2, M 363.908 g/mol
-start
1 name$ = "Pyrophyllite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution only or precipitation only option---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.60e4 #mol.m-2.s-1
1001 An = 1.5e-1 #mol.m-2.s-1
1002 Ab = 2.0e-8 #mol.m-2.s-1
1003 Ea = 73000 #J.mol-1
1004 En = 67000 #J.mol-1
1005 Eb = 61000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.7
1010 nb = -0.7
1011 Sig = 4
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Pyrophyllite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Quartz#SiO2; M 60.08 g/mol
-start
1 name$ = "Quartz"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution only or precipitation only option---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 4.03e-4#mol/m2/s
1001 Ab = 0.105#mol/m2/s
1002 na = 0.309
1003 nb = -0.41
1004 Ea = 45600
1005 Eb = 80000
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = act("H+")
1009 Sig = 1
#rate equations
2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S
2009 rplus = rplusa + rplusb
3000 rate = rplus * (1 - (SR("Quartz")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Riebeckite_ss#Na2Fe5Si8O22(OH)2, M 935.877 g/mol, kinetic parameters from tremolite
-start
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * 935.877 else S = m0 * ((m/m0)^(2/3)) * 935.877 * PARM(2)
4 GOTO 1000
5 S = PARM(2)*TOT("water")
10 SR_Riebeckite =((SR ("Wollastonite")*1)*(SR ("Jadeite")*2))*(SR ("Sillimanite")*(-2))
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR_Riebeckite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR_Riebeckite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 3.0e-3 #mol.m-2.s-1
1001 An = 2.0e-5 #mol.m-2.s-1
1002 Ea = 50000 #J.mol-1
1003 En = 48000 #J.mol-1
1004 R = 8.314 #J.deg-1.mol-1
1005 n = 0.22
1006 Sig = 8
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S
2001 rplusn = An* (exp(-En/ (R * Tk)))* S
2010 rplus = rplusa + rplusn
3000 rate = rplus * (1 - (SR_Riebeckite^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Sanidine_high #KAlSi3O8; M 278.33 g/mol, kinetic parameters from K-feldspar in DB P1
-start
1 name$ = "Sanidine_high"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 0.05 # mol.m-2.s-1
1001 An = 1.08e-2 # mol.m-2.s-1
1002 Ab = 1.2e-10 # mol.m-2.s-1
1003 Ea = 51700 # J/mol
1004 En = 60000 # J/mol
1005 Eb = 62195 # J/mol
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = act("H+") #
1008 Sig = 3
1009 nA = 0.45
1010 nb = -0.75
#Rate Equation
3000 rplusa = Aa * ACTI^nA * exp (-Ea/ (R * Tk)) * S
3001 rplusn = An * exp (-En/ (R * Tk)) * S
3002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* ACTI^(nC) * S
3003 rplus = rplusa + rplusn + rplusb
4000 rate = rplus * (1 - SR("Sanidine_high")^(1/Sig))
5000 moles = rate * time
6000 save moles
-end
Saponite-Fe-Ca#Ca.175Fe3Al.35Si3.65O10(OH)2; M 480.5 g/mol
-start
1 name$ = "Saponite-Fe-Ca"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.66e-3 #mol.m-2.s-1
1001 An = 9.0e-10 #mol.m-2.s-1
1002 Ab = 1.5e-9 #mol.m-2.s-1
1003 Ea = 50798 #J.mol-1
1004 En = 30000 #J.mol-1
1005 Eb = 48000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.55
1010 nb = -0.3
1011 Sig = 3.65
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Saponite-Fe-Ca")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Saponite-Fe-Fe#Fe3.175Al.35Si3.65O10(OH)2; M 483.3 g/mol
-start
1 name$ = "Saponite-Fe-Fe"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.66e-3 #mol.m-2.s-1
1001 An = 9.0e-10 #mol.m-2.s-1
1002 Ab = 1.5e-9 #mol.m-2.s-1
1003 Ea = 50798 #J.mol-1
1004 En = 30000 #J.mol-1
1005 Eb = 48000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.55
1010 nb = -0.3
1011 Sig = 3.65
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Saponite-Fe-Fe")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Saponite-Fe-K#K.35Fe3Al.35Si3.65O10(OH)2; M 487.2 g/mol
-start
1 name$ = "Saponite-Fe-K"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.66e-3 #mol.m-2.s-1
1001 An = 9.0e-10 #mol.m-2.s-1
1002 Ab = 1.5e-9 #mol.m-2.s-1
1003 Ea = 50798 #J.mol-1
1004 En = 30000 #J.mol-1
1005 Eb = 48000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.55
1010 nb = -0.3
1011 Sig = 3.65
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Saponite-Fe-K")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Saponite-Fe-Mg#Mg.175Fe3Al.35Si3.65O10(OH)2 ; M 477.7 g/mol
-start
1 name$ = "Saponite-Fe-Mg"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.66e-3 #mol.m-2.s-1
1001 An = 9.0e-10 #mol.m-2.s-1
1002 Ab = 1.5e-9 #mol.m-2.s-1
1003 Ea = 50798 #J.mol-1
1004 En = 30000 #J.mol-1
1005 Eb = 48000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.55
1010 nb = -0.3
1011 Sig = 3.65
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Saponite-Fe-Mg")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Saponite-Fe-Na#Na.35Fe3Al.35Si3.65O10(OH)2; M 481.5 g/mol
-start
1 name$ = "Saponite-Fe-Na"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.66e-3 #mol.m-2.s-1
1001 An = 9.0e-10 #mol.m-2.s-1
1002 Ab = 1.5e-9 #mol.m-2.s-1
1003 Ea = 50798 #J.mol-1
1004 En = 30000 #J.mol-1
1005 Eb = 48000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.55
1010 nb = -0.3
1011 Sig = 3.65
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Saponite-Fe-Na")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Saponite-Mg-Ca#Ca.175Mg3Al.35Si3.65O10(OH)2 ; M 385.9 g/mol
-start
1 name$ = "Saponite-Mg-Ca"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.66e-3 #mol.m-2.s-1
1001 An = 9.0e-10 #mol.m-2.s-1
1002 Ab = 1.5e-9 #mol.m-2.s-1
1003 Ea = 50798 #J.mol-1
1004 En = 30000 #J.mol-1
1005 Eb = 48000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.55
1010 nb = -0.3
1011 Sig = 3.65
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Saponite-Mg-Ca")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Saponite-Mg-Fe#Fe.175Mg3Al.35Si3.65O10(OH)2 ; M 388.6 g/mol
-start
1 name$ = "Saponite-Mg-Fe"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.66e-3 #mol.m-2.s-1
1001 An = 9.0e-10 #mol.m-2.s-1
1002 Ab = 1.5e-9 #mol.m-2.s-1
1003 Ea = 50798 #J.mol-1
1004 En = 30000 #J.mol-1
1005 Eb = 48000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.55
1010 nb = -0.3
1011 Sig = 3.65
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Saponite-Mg-Fe")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Saponite-Mg-K#K.35Mg3Al.35Si3.65O10(OH)2 ; M 392.6 g/mol
-start
1 name$ = "Saponite-Mg-K"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.66e-3 #mol.m-2.s-1
1001 An = 9.0e-10 #mol.m-2.s-1
1002 Ab = 1.5e-9 #mol.m-2.s-1
1003 Ea = 50798 #J.mol-1
1004 En = 30000 #J.mol-1
1005 Eb = 48000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.55
1010 nb = -0.3
1011 Sig = 3.65
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Saponite-Mg-K")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Saponite-Mg-Mg#Mg3.175Al.35Si3.65O10(OH)2 ; M 383.0 g/mol
-start
1 name$ = "Saponite-Mg-Mg"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.66e-3 #mol.m-2.s-1
1001 An = 9.0e-10 #mol.m-2.s-1
1002 Ab = 1.5e-9 #mol.m-2.s-1
1003 Ea = 50798 #J.mol-1
1004 En = 30000 #J.mol-1
1005 Eb = 48000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.55
1010 nb = -0.3
1011 Sig = 3.65
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Saponite-Mg-Mg")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Saponite-Mg-Na#Na.35Mg3Al.35Si3.65O10(OH)2; M 386.9 g/mol
-start
1 name$ = "Saponite-Mg-Na"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.66e-3 #mol.m-2.s-1
1001 An = 9.0e-10 #mol.m-2.s-1
1002 Ab = 1.5e-9 #mol.m-2.s-1
1003 Ea = 50798 #J.mol-1
1004 En = 30000 #J.mol-1
1005 Eb = 48000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.55
1010 nb = -0.3
1011 Sig = 3.65
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Saponite-Mg-Na")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Scolecite# CaAl2Si3O10:3H2O
-start
1 name$ = "Scolecite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.97 #mol.m-2.s-1
1001 An = 1.11e-3 #mol.m-2.s-1
1002 Ab = 5.54e-4 #mol.m-2.s-1
1003 Ea = 33700 #J.mol-1
1004 En = 44200 #J.mol-1
1005 Eb = 44200 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.82
1009 nb = -0.2
1011 Sig = 3
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
2009 rplus = rplusa + rplusn +rplusb
3000 rate = rplus * (1 - (SR ("Scolecite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Sepiolite #Mg4Si6O15(OH)2:6H2O,653.22 g/mol
-start
1 name$ = "Sepiolite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 5.89e-3 #mol.m-2.s-1
1001 An = 8.0e-7 #mol.m-2.s-1
1002 Ea = 50200 #J.mol-1
1003 En = 40700 #J.mol-1
1004 R = 8.314 #J.deg-1.mol-1
1005 n = 0.248
1006 Sig = 6
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S
2001 rplusn = An* (exp(-En/ (R * Tk)))* S
2010 rplus = rplusa + rplusn
3000 rate = rplus * (1 - (SR("Sepiolite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
SiO2(am)#M 60.08 g/mol
-start
1 name$ = "SiO2(am)"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 4.563e-4#mol/m2/s
1001 Ab = 0.0353#mol/m2/s
1002 na = 0.309
1003 nb = -0.41
1004 Ea = 41610
1005 Eb = 73000
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = act("H+")
1009 Sig = 1
#rate equations
2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S
2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S
2009 rplus = rplusa + rplusb
3000 rate = rplus * (1 - (SR("SiO2(am)") ^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Smectite-high-Fe-Mg# Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12
-start
1 name$ = "Smectite-high-Fe-Mg"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.66e-3 #mol.m-2.s-1
1001 An = 9.0e-10 #mol.m-2.s-1
1002 Ab = 1.5e-9 #mol.m-2.s-1
1003 Ea = 50798 #J.mol-1
1004 En = 30000 #J.mol-1
1005 Eb = 48000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.55
1010 nb = -0.3
1011 Sig = 3.5
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Smectite-high-Fe-Mg")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Smectite-low-Fe-Mg# Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12; 395.5 g/mol
-start
1 name$ = "Smectite-low-Fe-Mg"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.66e-3 #mol.m-2.s-1
1001 An = 9.0e-10 #mol.m-2.s-1
1002 Ab = 1.5e-9 #mol.m-2.s-1
1003 Ea = 50798 #J.mol-1
1004 En = 30000 #J.mol-1
1005 Eb = 48000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.55
1010 nb = -0.3
1011 Sig = 3.75
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Smectite-low-Fe-Mg")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Spodumene# LiAlSi2O6;M 187.9 g/mol
-start
1 name$ = "Spodumene"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 490 #mol.m-2.s-1
1001 An = 5.40e6 #mol.m-2.s-1
1003 Ea = 46080 #J.mol-1
1004 En = 89538 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = act("H+")
1008 na = 0.5
1010 Sig = 2
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S
2002 rplusn = An* (exp(-En/ (R * Tk)))* S
2009 rplus = rplusa + rplusn
3000 rate = rplus * (1 - (SR("Spodumene")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Stilbite# Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12
-start
1 name$ = "Stilbite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 2.48e-2 #mol.m-2.s-1
1001 An = 1.39e-5 #mol.m-2.s-1
1002 Ab = 3.5e-6 #mol.m-2.s-1
1003 Ea = 33700 #J.mol-1
1004 En = 44200 #J.mol-1
1005 Eb = 44200 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.82
1009 nb = -0.2
1011 Sig = 3.75
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
2009 rplus = rplusa + rplusn +rplusb
3000 rate = rplus * (1 - (SR("Stilbite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Stilbite-Ca# CaAl2Si7O18:7H2O
-start
1 name$ = "Stilbite-Ca"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 2.48e-2 #mol.m-2.s-1
1001 An = 1.39e-5 #mol.m-2.s-1
1002 Ab = 3.5e-6 #mol.m-2.s-1
1003 Ea = 33700 #J.mol-1
1004 En = 44200 #J.mol-1
1005 Eb = 44200 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.82
1009 nb = -0.2
1011 Sig = 3
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
2009 rplus = rplusa + rplusn +rplusb
3000 rate = rplus * (1 - (SR("Stilbite-Ca")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Talc #Mg3Si4O10(OH)2,379.259 g/mol
-start
1 name$ = "Talc"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 0.004424914 #mol.m-2.s-1
1001 An = 1.56e-6 #mol.m-2.s-1
1002 Ea = 50200 #J.mol-1
1003 En = 40700 #J.mol-1
1004 R = 8.314 #J.deg-1.mol-1
1005 n = 0.36
1006 Sig = 4
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S
2001 rplusn = An* (exp(-En/ (R * Tk)))* S
2010 rplus = rplusa + rplusn
3000 rate = rplus * (1 - (SR("Talc")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Tremolite #Ca2Mg5Si8O22(OH)2, 812.353 g/mol
-start
1 name$ = "Tremolite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 3.0e-3 #mol.m-2.s-1
1001 An = 2.0e-5 #mol.m-2.s-1
1002 Ea = 50000 #J.mol-1
1003 En = 48000 #J.mol-1
1004 R = 8.314 #J.deg-1.mol-1
1005 n = 0.22
1006 Sig = 8
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S
2001 rplusn = An* (exp(-En/ (R * Tk)))* S
2010 rplus = rplusa + rplusn
3000 rate = rplus * (1 - (SR("Tremolite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Thomsonite# Ca2NaAl5Si5O20:6H2O
-start
1 name$ = "Thomsonite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa = 1.97 #mol.m-2.s-1
1001 An = 1.11e-3 #mol.m-2.s-1
1002 Ab = 5.54e-4 #mol.m-2.s-1
1003 Ea = 33700 #J.mol-1
1004 En = 44200 #J.mol-1
1005 Eb = 44200 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1008 na = 0.82
1009 nb = -0.2
1011 Sig = 5
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S
2001 rplusn = An* (exp(-En/ (R * Tk))) * S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S
2009 rplus = rplusa + rplusn +rplusb
3000 rate = rplus * (1 - (SR("Thomsonite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Wollastonite#CaSiO3;M 117.1 g/mol
-start
1 name$ = "Wollastonite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 700 #mol.m-2.s-1
1001 Ab = 20 #mol.m-2.s-1
1003 Ea = 56000 #J.mol-1
1004 Eb = 52000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = act("H+")
1008 na = 0.4
1009 nb = 0.15
1010 Sig = 1
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S
2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S
2009 rplus = rplusa + rplusb
3000 rate = rplus * (1 - (SR("Wollastonite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Zoisite#Ca2Al3(SiO4)3OH;M 457.1 g/mol
-start
1 name$ = "Zoisite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##----------------- Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction
200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 1.09 #mol.m-2.s-1
1001 An = 5.13e-5 #mol.m-2.s-1
1002 Ab = 1.40e-9 #mol.m-2.s-1
1003 Ea = 60000 #J.mol-1
1004 En = 43200 #J.mol-1
1005 Eb = 42300 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = act("H+")
1008 na = 0.30
1009 nb = -0.4
1010 Sig = 3
#rate equations
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S
2002 rplusn = An* (exp(-En/ (R * Tk)))* S
2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S
2009 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR("Zoisite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
#### Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals###############################
Anglesite #PbSO4; M 303.264 g/mol
-start
1 name$ = "Anglesite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 5.0e-2 #mol.m-2.s-1
1002 Ab = 2e-14 #mol.m-2.s-1
1003 Ea = 26000 #J.mol-1
1005 Eb = 26000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = ACT ("H+")
1008 na = 0.11
1009 nb = -1.0
1010 Sig = 1
#rate equation
2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S
2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S
2003 rplus = rplusa + rplusb
3000 rate = rplus * (1 - (SR ("Anglesite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Anhydrite #CaSO4; M 136.14 g/mol
-start
1 name$ = "Anhydrite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 5.30e3 #mol.m-2.s-1
1003 Ea = 37700 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = ACT ("H+")
1008 na = 0.11
1010 Sig = 1
#rate equation
2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S
2003 rplus = rplusa
3000 rate = rplus * (1 - (SR ("Anhydrite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Fluorapatite #Ca5(PO4)3F ; M 504.302 g/mol
-start
1 name$ = "Fluorapatite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 80 #mol.m-2.s-1
1002 Ab = 3e-2 #mol.m-2.s-1
1003 Ea = 43000 #J.mol-1
1005 Eb = 43000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = ACT ("H+")
1008 na = 0.8
1009 nb = 0.2
1010 Sig = 5
#rate equation
2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S
2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S
2003 rplus = rplusa + rplusb
3000 rate = rplus * (1 - (SR ("Fluorapatite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Hydroxyapatite #Ca5(OH)(PO4)3 ; M 502.31 g/mol
-start
1 name$ = "Hydroxyapatite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 80 #mol.m-2.s-1
1002 Ab = 3e-2 #mol.m-2.s-1
1003 Ea = 43000 #J.mol-1
1005 Eb = 43000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = ACT ("H+")
1008 na = 0.8
1009 nb = 0.2
1010 Sig = 5
#rate equation
2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S
2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S
2003 rplus = rplusa + rplusb
3000 rate = rplus * (1 - (SR ("Hydroxyapatite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Barite #BaSO4 ; M 233.404 g/mol
-start
1 name$ = "Barite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 2.5e-3 #mol.m-2.s-1
1003 Ea = 26000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = ACT ("H+")
1008 na = 0.11
1010 Sig = 1
#rate equation
2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S
2003 rplus = rplusa
3000 rate = rplus * (1 - (SR ("Barite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Boehmite #AlO2H : M 59.988 g/mol
-start
1 name$ = "Boehmite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 2.85 #mol.m-2.s-1
1001 An = 4.2e-3 #mol.m-2.s-1
1002 Ab = 5.4e-11 #mol.m-2.s-1
1003 Ea = 60000 #J.mol-1
1004 En = 60000 #J.mol-1
1005 Eb = 60000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = ACT ("H+")
1008 na = 1.0
1009 nb = -1
1010 Sig = 1
#rate equation
2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S
2001 rplusn = An * exp(-En/ (R * Tk)) * S
2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S
2003 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR ("Boehmite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Brucite #Mg(OH)2 ; M 58.32 g/mol
-start
1 name$ = "Brucite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 1.2e4 #mol.m-2.s-1
1003 Ea = 60000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = ACT ("H+")
1008 na = 0.19
1010 Sig = 1
#rate equation
2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S
2003 rplus = rplusa
3000 rate = rplus * (1 - (SR ("Brucite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Celestite #SrSO4 ; M 183.684 g/mol
-start
1 name$ = "Celestite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 3.8e-2 #mol.m-2.s-1
1003 Ea = 24000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = ACT ("H+")
1008 na = 0.11
1010 Sig = 1
#rate equation
2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S
2003 rplus = rplusa
3000 rate = rplus * (1 - (SR ("Celestite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Diaspore #AlHO2 : M 59.99 g/mol
-start
1 name$ = "Diaspore"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 2.85 #mol.m-2.s-1
1001 An = 4.2e-3 #mol.m-2.s-1
1002 Ab = 5.4e-11 #mol.m-2.s-1
1003 Ea = 60000 #J.mol-1
1004 En = 60000 #J.mol-1
1005 Eb = 60000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = ACT ("H+")
1008 na = 1.0
1009 nb = -1.0
1010 Sig = 1
#rate equation
2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S
2001 rplusn = An * exp(-En/ (R * Tk)) * S
2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S
2003 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR ("Diaspore")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Fluorite #CaF2 ; M 78.075 g/mol
-start
1 name$ = "Fluorite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 1.2e6 #mol.m-2.s-1
1003 Ea = 75000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = ACT ("H+")
1008 na = 0.12
1010 Sig = 1
#rate equation
2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S
2003 rplus = rplusa
3000 rate = rplus * (1 - (SR ("Fluorite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Gibbsite #Al(OH)3 : M 78.00 g/mol
-start
1 name$ = "Gibbsite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 20.0 #mol.m-2.s-1
1001 An = 3.0e-2 #mol.m-2.s-1
1002 Ab = 3.0e-10 #mol.m-2.s-1
1003 Ea = 60000 #J.mol-1
1004 En = 60000 #J.mol-1
1005 Eb = 60000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = ACT ("H+")
1008 na = 1.0
1009 nb = -1.0
1010 Sig = 1
#rate equation
2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S
2001 rplusn = An * exp(-En/ (R * Tk)) * S
2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S
2003 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR ("Gibbsite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Gypsum #CaSO4:2H2O : M 172.17 g/mol
-start
1 name$ = "Gypsum"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 1.8e4 #mol.m-2.s-1
1003 Ea = 37700 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = ACT ("H+")
1008 na = 0.11
1010 Sig = 1
#rate equation
2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S
2003 rplus = rplusa
3000 rate = rplus * (1 - (SR ("Gypsum")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Halite #NaCl : M 58.44 g/mol
-start
1 name$ = "Halite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
# parameters
1001 An = 3.3e-4 #mol.m-2.s-1
1004 En = -22340 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = ACT ("H+")
1010 Sig = 1
#rate equation
2001 rplusn = An * exp(-En/ (R * Tk)) * S
2003 rplus =rplusn
3000 rate = rplus * (1 - (SR ("Halite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Monazite-Ce #CePO4 : M 235.087 g/mol
-start
1 name$ = "Monazite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 1.0e-4 #mol.m-2.s-1
1001 An = 1.0e-7 #mol.m-2.s-1
1002 Ab = 1.2e-11 #mol.m-2.s-1
1003 Ea = 43000 #J.mol-1
1004 En = 43000 #J.mol-1
1005 Eb = 43000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = ACT ("H+")
1008 na = 0.7
1009 nb = -0.5
1010 Sig = 1
#rate equation
2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S
2001 rplusn = An * exp(-En/ (R * Tk)) * S
2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S
2003 rplus = rplusa + rplusn + rplusb
3000 rate = rplus * (1 - (SR ("Monazite-Ce")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Periclase #MgO : M 40.304 g/mol
-start
1 name$ = "Periclase"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 1.2e4 #mol.m-2.s-1
1003 Ea = 60000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = ACT ("H+")
1008 na = 0.19
1010 Sig = 1
#rate equation
2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S
2003 rplus = rplusa
3000 rate = rplus * (1 - (SR ("Periclase")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Pyromorphite #Pb5(PO4)3Cl ; M 1356.365 g/mol
-start
1 name$ = "Pyromorphite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 58 #mol.m-2.s-1
1003 Ea = 43000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = ACT ("H+")
1008 na = 0.68
1010 Sig = 5
#rate equation
2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S
2003 rplus = rplusa
3000 rate = rplus * (1 - (SR ("Pyromorphite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
Variscite #AlPO4:2H2O ; M 157.983 g/mol
-start
1 name$ = "Variscite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction
##------------------Kinetic calculation---------------------##
# parameters
1000 Aa = 5.0e-4 #mol.m-2.s-1
1002 Ab = 2.4e-7 #mol.m-2.s-1
1003 Ea = 43000 #J.mol-1
1005 Eb = 43000 #J.mol-1
1006 R = 8.314 #J.deg-1.mol-1
1007 ACTI = ACT ("H+")
1008 na = 0.3
1009 nb = -0.3
1010 Sig = 1
#rate equation
2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S
2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S
2003 rplus = rplusa + rplusb
3000 rate = rplus * (1 - (SR ("Variscite")^(1/Sig)))
4000 moles = rate * time
5000 save moles
-end
## carbonates
Aragonite #CaCO3; M 100.0869 g/mol
-start
1 name$ = "Aragonite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa =11.025# mol.m-2.s-1
1001 Ac = 122.5 # mol.m-2.s-1
1002 Ea =16000# J/mol
1003 Eac =48000# J/mol
1004 R = 8.314 #J.deg-1.mol-1
1006 Sig = 1
1007 na =1
1008 kc =160
1009 act_c = act("HCO3-")+act("CO3-2")
1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
2002 rplus = rplusa + rplusc
4000 rate = rplus * (1 - SR("Aragonite")^(1/Sig))
5000 moles = rate * time
6000 save moles
-end
Calcite #CaCO3; M 100.0869 g/mol
-start
1 name$ = "Calcite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa =5.625# mol.m-2.s-1
1001 Ac = 62.5 # mol.m-2.s-1
1002 Ea =16000# J/mol
1003 Eac =48000# J/mol
1004 R = 8.314 #J.deg-1.mol-1
1006 Sig = 1
1007 na =1
1008 kc =160
1009 act_c = act("HCO3-")+act("CO3-2")
1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
2002 rplus = rplusa + rplusc
4000 rate = rplus * (1 - SR("Calcite")^(1/Sig))
5000 moles = rate * time
6000 save moles
-end
Cerussite #PbCO3; M 267.2089 g/mol
-start
1 name$ = "Cerussite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa =2.55# mol.m-2.s-1
1001 Ac = 45.45 # mol.m-2.s-1
1002 Ea =16000# J/mol
1003 Eac =48000# J/mol
1004 R = 8.314 #J.deg-1.mol-1
1006 Sig = 1
1007 na =1
1008 kc =160
1009 act_c = act("HCO3-")+act("CO3-2")
1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
2002 rplus = rplusa + rplusc
4000 rate = rplus * (1 - SR("Cerussite")^(1/Sig))
5000 moles = rate * time
6000 save moles
-end
Dawsonite # NaAlCO3(OH)2 : M 144.0 g/mol
-start
1 name$ = "Dawsonite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa =1.6e5# mol.m-2.s-1
1001 Ac = 0.3 # mol.m-2.s-1
1002 Ea =55000# J/mol
1003 Eac =55000# J/mol
1004 R = 8.314 #J.deg-1.mol-1
1006 Sig = 1
1007 na =1
1008 kc =0
1009 act_c = act("HCO3-")+act("CO3-2")
1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
2002 rplus = rplusa + rplusc
4000 rate = rplus * (1 - SR("Dawsonite")^(1/Sig))
5000 moles = rate * time
6000 save moles
-end
Dolomite # CaMg(CO3)2: M 184.40 g/mol !!!
-start
1 name$ = "Dolomite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa =1.2e-3# mol.m-2.s-1
1001 Ac = 650 # mol.m-2.s-1
1002 Ea =10000# J/mol
1003 Eac =65000# J/mol
1004 R = 8.314 #J.deg-1.mol-1
1006 Sig = 1.9
1007 na =0.5
1008 kc =160
1009 act_c = act("HCO3-")+act("CO3-2")
1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
2002 rplus = rplusa + rplusc
4000 rate = rplus * (1 - SR("Dolomite")^(1/Sig))
5000 moles = rate * time
6000 save moles
-end
Gaspite # NiCO3: M 118.702 g/mol
-start
1 name$ = "Gaspite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa =2.6e-6# mol.m-2.s-1
1001 Ac = 6.73e-3 # mol.m-2.s-1
1002 Ea =16000# J/mol
1003 Eac =48000# J/mol
1004 R = 8.314 #J.deg-1.mol-1
1006 Sig = 3.73
1007 na =0.55
1008 kc =1000
1009 act_c = act("HCO3-")+act("CO3-2")
1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
2002 rplus = rplusa + rplusc
4000 rate = rplus * (1 - SR("Gaspite")^(1/Sig))
5000 moles = rate * time
6000 save moles
-end
Magnesite # MgCO3: M 84.314 g/mol
-start
1 name$ = "Magnesite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa =5e-4# mol.m-2.s-1
1001 Ac = 2.7e-2 # mol.m-2.s-1
1002 Ea =16000# J/mol
1003 Eac =45000# J/mol
1004 R = 8.314 #J.deg-1.mol-1
1006 Sig = 3.94
1007 na =0.66
1008 kc =380
1009 act_c = act("HCO3-")+act("CO3-2")
1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
2002 rplus = rplusa + rplusc
4000 rate = rplus * (1 - SR("Magnesite")^(1/Sig))
5000 moles = rate * time
6000 save moles
-end
Otavite # CdCO3: M 172.419 g/mol
-start
1 name$ = "Otavite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa =1.02# mol.m-2.s-1
1001 Ac = 11.36 # mol.m-2.s-1
1002 Ea =16000# J/mol
1003 Eac =48000# J/mol
1004 R = 8.314 #J.deg-1.mol-1
1006 Sig = 1
1007 na =1
1008 kc =160
1009 act_c = act("HCO3-")+act("CO3-2")
1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
2002 rplus = rplusa + rplusc
4000 rate = rplus * (1 - SR("Otavite")^(1/Sig))
5000 moles = rate * time
6000 save moles
-end
Rhodochrosite #MnCO3 : M 114.95 g/mol
-start
1 name$ = "Rhodochrosite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa =2.28e-3# mol.m-2.s-1
1001 Ac = 0.4 # mol.m-2.s-1
1002 Ea =16000# J/mol
1003 Eac =48000# J/mol
1004 R = 8.314 #J.deg-1.mol-1
1006 Sig = 4.65
1007 na =0.5
1008 kc =1000
1009 act_c = act("HCO3-")+act("CO3-2")
1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
2002 rplus = rplusa + rplusc
4000 rate = rplus * (1 - SR("Rhodochrosite")^(1/Sig))
5000 moles = rate * time
6000 save moles
-end
Siderite # FeCO3: M 115.856 g/mol !!!
-start
1 name$ = "Siderite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa =2e-3# mol.m-2.s-1
1001 Ac = 0.2 # mol.m-2.s-1
1002 Ea =16000# J/mol
1003 Eac =48000# J/mol
1004 R = 8.314 #J.deg-1.mol-1
1006 Sig = 4
1007 na =0.7
1008 kc =160
1009 act_c = act("HCO3-")+act("CO3-2")
1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
2002 rplus = rplusa + rplusc
4000 rate = rplus * (1 - SR("Siderite")^(1/Sig))
5000 moles = rate * time
6000 save moles
-end
Smithsonite # ZnCO3: M 125.399 g/mol !!!
-start
1 name$ = "Smithsonite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa =1.94# mol.m-2.s-1
1001 Ac = 8.89 # mol.m-2.s-1
1002 Ea =16000# J/mol
1003 Eac =48000# J/mol
1004 R = 8.314 #J.deg-1.mol-1
1006 Sig = 2
1007 na =1
1008 kc =200
1009 act_c = act("HCO3-")+act("CO3-2")
1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
2002 rplus = rplusa + rplusc
4000 rate = rplus * (1 - SR("Smithsonite")^(1/Sig))
5000 moles = rate * time
6000 save moles
-end
Strontianite # ZnCO3: M 125.399 g/mol
-start
1 name$ = "Strontianite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa =2.2e-3# mol.m-2.s-1
1001 Ac = 8.89 # mol.m-2.s-1
1002 Ea =16000# J/mol
1003 Eac =48000# J/mol
1004 R = 8.314 #J.deg-1.mol-1
1006 Sig = 1
1007 na =1
1008 kc =240
1009 act_c = act("HCO3-")+act("CO3-2")
1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
2002 rplus = rplusa + rplusc
4000 rate = rplus * (1 - SR("Strontianite")^(1/Sig))
5000 moles = rate * time
6000 save moles
-end
Witherite # BaCO3: M 197.349 g/mol !!!
-start
1 name$ = "Witherite"
2 if (PARM(1) = 0) then goto 3 else goto 5
3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2)
4 GOTO 100
5 S = PARM(2)*TOT("water")
##-----------------Dissolution and precipitation options---------------------##
100 if (PARM(4) = 0) then goto 1000 else goto 110
110 if (PARM(4) = 1) Then GoTo 150 else goto 200 #
150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction
200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction#
##------------------Kinetic calculation---------------------##
#Parameters
1000 Aa =35# mol.m-2.s-1
1001 Ac = 12 # mol.m-2.s-1
1002 Ea =16000# J/mol
1003 Eac =48000# J/mol
1004 R = 8.314 #J.deg-1.mol-1
1006 Sig = 1
1007 na =1
1008 kc =160
1009 act_c = act("HCO3-")+act("CO3-2")
1010 carb_term = 1-(kc*act_c)/(1+kc*act_c)
2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S
2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term
2002 rplus = rplusa + rplusc
4000 rate = rplus * (1 - SR("Witherite")^(1/Sig))
5000 moles = rate * time
6000 save moles
-end
###!
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