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core10.dat
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# Marc Neveu - created March 2, 2017. Last edited April 16, 2018. mneveu@asu.edu
# Reference for database description: Neveu M., Desch S. J., Castillo-Rogez J. C. (2017)
# Aqueous geochemistry in icy world interiors: Equilibrium fluid, rock, and gas compositions,
# and fate of antifreezes and radionuclides. Geochimica et Cosmochimica Acta 212, 324-371.
# http://dx.doi.org/10.1016/j.gca.2017.06.023
#
# Downloaded April 26, 2018
#
# Paraphrase from abstract:
# This database is a compilation and careful validation of a
# comprehensive PHREEQC database, which combines the advantages
# of the default databases phreeqc.dat (carefully vetted data, molar volumes)
# and llnl.dat (large diversity of species), and should be of broad use to
# anyone seeking to model aqueous geochemistry at pressures that
# differ from 1 bar.
#
# Extrapolation algorithms:
# 64cri/cob: ? (12 aq species, all also with supcrt92)
# Cp integration = Integration of heat capacity vs. temperature measurements (162 solids, 2 gases)
# Constant H approx = Constant enthalpy approximation (76 solids)
# 69hel: http://dx.doi.org/10.2475/ajs.267.7.729 (5 aq species)
# Marion+12 (NH4Cl, NH4HCO3)
# supcrt92 = SUPCRT92 (329 aq, solids, gases)
# N17 ([(6)(CB)(CB)S], NH4-feldspar, NH4-muscovite)
#
# References:
# APP14: http://dx.doi.org/10.1016/j.gca.2013.10.003 (25 molar volumes, see phreeqc.dat)
# AS01: http://dx.doi.org/10.1016/S0168-6445(00)00062-0 (NO(g))
# BH86: Barta and Hepler, 1986, Can. J.C. 64, 353. (Al+3, AlOH+2 molar volumes)
# Catalano13: http://dx.doi.org/10.1002/jgre.20161 (23 saponites + ripidolite)
# CWM89: http://www.worldcat.org/oclc/18559968 (20 solids, incl. 14 elemental)
# E68: Ellis, 1968, J. Chem. Soc. A, 1138. (Li+ molar volume)
# HDN+78: http://www.worldcatlibraries.org/oclc/13594862 (117 solids)
# Hel+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (Pyridine)
# Hel+09: http://dx.doi.org/10.1016/j.gca.2008.03.004 (Kerogen C128, C292, C515)
# HOK+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (C2H6(g), C3H8(g))
# Hovis04: http://dx.doi.org/10.2138/am-2004-0111 (NH4-muscovite molar volume)
# HSS95: http://dx.doi.org/10.1016/0016-7037(95)00314-P (55 solutes)
# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C): Earth Sci. Dept, LLNL, Livermore, CA. (H2O(g))
# Kel60: http://www.worldcat.org/oclc/693388901 (8 gases)
# M13: McColm I. J. (2013) Dictionary of Ceramic Science and Engineering, p.72. (CaUO4 molar volume)
# Marion+03: http://dx.doi.org/10.1016/S0016-7037(03)00372-7 (FeOH+)
# Marion+05: http://dx.doi.org/10.1016/j.gca.2004.06.024 (Arcanite, Gypsum, Niter, Thenardite molar volumes)
# Marion+08: http://dx.doi.org/10.1016/j.gca.2007.10.012 (FeOH+, FeOH+2, Melanterite molar volume)
# Marion+09: http://dx.doi.org/10.1016/j.gca.2009.03.013 (Alum-K molar volume)
# Marion+12: http://dx.doi.org/10.1016/j.icarus.2012.06.016 (NH4Cl, NH4HCO3)
# MLS+03: http://dx.doi.org/10.2138/am-2003-5-613 (Goethite)
# MS97: http://dx.doi.org/10.1016/S0016-7037(97)00241-X (HCl, MgSO4)
# N17: http://dx.doi.org/10.1016/j.gca.2017.06.023 ([(6)(CB)(CB)S], NH4-feldspar, NH4-muscovite)
# R01: http://dx.doi.org/10.1016/S0016-7037(01)00761-X ([(6)(CB)(CB)S])
# RHF79: http://pubs.er.usgs.gov/publication/b1452 (40 solids)
# RH98: http://dx.doi.org/10.1016/S0016-7037(97)00345-1 ([(aro)-O-(aro)], Kerogen C128, C292, C515)
# SH88: http://dx.doi.org/10.1016/0016-7037(88)90181-0 (42 solutes, 1 solid)
# SH90: http://dx.doi.org/10.1016/0016-7037(90)90429-O (6 organic solutes)
# Sho93: http://dx.doi.org/10.1016/0016-7037(93)90542-5 (C2H4(g), CO(g))
# Sho95: http://dx.doi.org/10.2475/ajs.295.5.496 (4 organic solutes)
# Sho09: http://dx.doi.org/10.2113/gsecongeo.104.8.1235 (Goethite)
# SHS89: http://dx.doi.org/10.1016/0016-7037(89)90341-4 (11 solutes)
# SK93: http://dx.doi.org/10.1016/0016-7037(93)90128-J (44 acetic acid/acetate complexes)
# SS93: http://dx.doi.org/10.1016/0016-7037(93)90337-V (CH2O)
# SM93: http://dx.doi.org/10.1006/icar.1993.1185 (CO, CO(NH2)2, HCN solutes)
# SSB97: http://dx.doi.org/10.1016/S0016-7037(97)00240-8 (UO2OH+, Uraninite)
# SSH97: http://dx.doi.org/10.1016/S0016-7037(97)00009-4 (30 solutes)
# SSW01: http://dx.doi.org/10.1016/S0016-7037(01)00717-7 (CO2, H2S)
# Ste01: http://dx.doi.org/10.1016/S0009-2541(00)00263-1 (Ti(OH)4)
# Wat81: “Ammonium Aluminosilicates: The Examination of a Mechanism for the High Temperature Condensation of Ammonia in Circumplanetary Subnebulae” MS Thesis, MIT, 1981. (NH4-feldspar, NH4-muscovite)
# WEP+82: http://dx.doi.org/10.1063/1.555845 (87 solutes, solids, and gases)
# WebElements: http://www.webelements.com/periodicity/molar_volume (K, U molar volumes)
# WebMineral: http://www.webmineral.com (38 solid molar volumes)
# Wilson+06: http://dx.doi.org/10.1016/j.gca.2005.10.003 (Chamosite, Lizardite)
#
# 73bar/kna: Barin, I., and Knacke, O., 1973, Thermochemical properties of inorganic substances: Springer-Verlag, New York. (Alum-K, MgOHCl, Na2SiO3, Nahcolite)
# 77bar/kna: Barin, I., Knacke, O., and Kubaschewski, O., 1977, Thermochemical properties of inorganic substances. Supplement: Springer-Verlag, New York. (Natrosilite, Pseudowollastonite, Rankinite)
# 87bou/bar: http://dx.doi.org/10.2113/gsecongeo.82.7.1839 (ZnOH+)
# 88db 3: Database development group iii/3, 1988, Errors in computation of estimated delH298 for montmor-x endmembers of smectite-di solid solution: LLNL Internal Memo. (Montmor-Ca, K, Mg, Na)
# 89db 7=89db 6, Database development group, 1989, Zeolite thermodynamic data: LLNL Internal memo. (Clinoptilolite-Ca, K, Na, Mesolite)
# 76del/hal: http://dx.doi.org/10.1021/cr60301a001 (2 Cr solutes, 9 Cr solids)
# 92gre/fug: Grenthe, I., Fuger, J., Konings, R.J.M., Lemire, R.J., Muller, A.B., Nguyen-Trung, C., and Wanner, H., 1992, Chemical Thermodynamics, Volume 1: Chemical Thermodynamics of Uranium: North-Holland, Amsterdam, 1, 714p. (4 U solutes, 21 U solids)
# 90how/joh: http://dx.doi.org/10.1016/S0144-2449(05)80307-0 (Stilbite)
# 82joh/flo: Johnson, G.K., Flotow, H.E., O'Hare, P.A.G., and Wise, W.S., 1982, Thermodynamic studies of zeolites: Analcime and dehydrated analcime: Amer. Mineral., 67, 736-748. (Analcime)
# 83joh/flo: Johnson, G.K., Flotow, H.E., O'Hare, P.A.G., and Wise, W.S., 1983, Thermodynamic studies of zeolites: Natrolite, mesolite, and scolecite: Amer. Mineral., 68, 1134-1145. (Natrolite, Scolecite)
# 91joh/tas: http://dx.doi.org/10.1016/S0021-9614(05)80135-1 (Mordenite)
# 75kas/bor: Kashkay, C.H.M., Borovskaya,Y.U.B., and Babazade, M.A., 1975, Determination of delG0f298K of synthetic jarosite and its sulfate analogues: Geochem. Intl., 12, 115-121. (Jarosite)
# 87kee/rup: Kee, R.J., Rupley, F.M., and Miller, J.A., 1987, The Chemkin thermodynamic database: SNL Rep. SAND-87-8215, 92p. (Ice)
# 78lan: http://dx.doi.org/10.1016/0016-7037(78)90001-7 (Bassetite, Ningyoite, Saleeite)
# 80lan/her: http://dx.doi.org/10.1016/0016-7037(80)90226-4 (ThCl4)
# 82mar/smi: Martell, A.E., and Smith, R.M., 1982, Critical Stability Constants, Vol. 5: First Supplement: Plenum, New York, 5, 604p. (MgSO4(aq))
# 74nau/ryz: Naumov, G.B., Ryzhenko, B.N., and Khodakovsky, I.L., 1974, Handbook of Thermodynamic Data: U.S.G.S. WRD-74-001, 328p. (CoCl+, CoFe2O4, CoS, CoSO4:H2O, Delafossite, Ni2SiO4)
# 76mac: http://dx.doi.org/10.1016/0010-938X(76)90066-4 (Mn+3)
# 95pok/hel: http://dx.doi.org/10.2475/ajs.295.10.1255 (4 solutes, 4 solids)
# 85rar 2: http://dx.doi.org/10.1021/cr00070a003 (9 europium solids)
# 87rar 2: Rard, J.A., 1987, Update of the europium data base, October, 1987: LLNL Internal Memo. (3 europium solids)
# 87rua/sew: http://dx.doi.org/10.1016/0016-7037(87)90013-5 (HCl)
# 82sar/bar: Sarkar, A.K., Barnes, M.W., and Roy, D.M., 1982, Longevity of borehole and shaft sealing materials: thermodynamic properties of cements and related phases applied to repository sealing: ONWI Tech. Rep. ONWI-201, 52p. (16 solids)
# 84sve: http://dx.doi.org/10.1016/0016-7037(84)90203-5 (Sphaerocobaltite)
# 78vau/cra: Vaughan, D.J., and Craig, J.R., 1978, Mineral chemistry of metal sulfides: Cambridge Univ. Press, Cambridge, MA. (5 solids)
# 78wol: Wolery, T.J., 1978, Some chemical aspects of hydrothermal processes at mid-oceanic ridges -- A theoretical study. I. Basalt-sea water reaction and chemical cycling between the oceanic crust and the oceans. II. Calculation of chemical equilibrium between aqueous solutions and minerals: Unpub. Ph.D. Diss., Northwestern Univ., Evaston, IL, 263p. (23 clays)
# 87woo/gar: Woods, T.L., and Garrels, R.M., 1987, Thermodynamic values at low temperature for natural inorganic materials: An uncritical summary: Oxford Univ. Press, Oxford. (Atacamite, Brochantite, Dioptase)
# Species have various valid temperature ranges, noted in the Range parameter. Currently, Phreeqc doesn’t use this parameter, so it is up to the user to remain in the valid temperature range for all data used.
# Example entry block:
# Formation reaction from basis species
# -llnl_gamma # ion size parameter in B-dot Debye-Huckel equation
# log_k # at 25C, 1 bar, used if no -delta_H or -analytic
# -delta_H # molar enthalpy of reaction, used if no -analytic
# # deltafH # molar enthalpy of formation from reference compounds
# -analytic b1 b2 b3 b4 b5 b6 # logK = b1 + b2*T + b3/T + b4*log(T) + b5/T2 + b6*T2
# # Range Tmin-Tmax # of validity of -analytic
# -Vm a1 a2 a3 a4 omega # See APP14, SH88 for equations
# # Extrapol # extrapolation algorithm
# # Ref # references
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
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
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
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
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
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
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
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
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
#-------------------
# 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
2 H2O + Al+3 = AlO2- + 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 = AlOH+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