# Kinec_v3.dat - last edited July 23, 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 mineral systems using the equations and parameters reported by Oelkers and addassi (2024*). # # 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 properly address 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 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*), along with pH and temperature conditions. Note the minerals glauconite and Struvite are not present in the current database due to lack of thermodynamic data. # Also please note that extrapolation of the database to different conditions or mineral precipitation might lead to incorrect results. # When loading this database in PHREEQC, simulations can make use of them through using KINETICS blocks. These rates could also be imported to different thermodynamics databases if desired. # 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 (selected solid solutions listed in Appendix in Hermanska et al. (2022)): #KINETICS #Augite_ss # Name of the mineral <<<<<<< HEAD # -formula Mg0.45Fe0.275Ca0.275SiO3 1 # Mineral formula ! must be added to run solid soultions. ======= # -formula Mg0.45Fe0.275Ca0.275SiO3 1 # Mineral formula ! must be added to run solid solutions. >>>>>>> v3.8.5 # -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_v3.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 # <<<<<<< HEAD # 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 preperation) ======= # 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) >>>>>>> v3.8.5 # ********************************************************************* # # Thermodynamics from carbfix.dat (Voigt et al., 2018). # Reference for carbfix.dat database description: Voigt M., Marieni C., Clark D. E., Gislason S. R., and Oelkers E. H. (2018) Evaluation and refinement of thermodynamic databases for mineral carbonation. Energy Procedia 146, 81-91. http://dx.doi.org/10.1016/j.egypro.2018.07.012 # # Reference for core10.dat 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 # #*********************************************************************** # # 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) <<<<<<< HEAD # 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): Earch Sci. Dept, LLNL, Livermore, CA. (H2O(g)) ======= # 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)) >>>>>>> v3.8.5 # 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) # SSW+97: https://doi.org/10.1016/S0016-7037(96)00339-0 # 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: ‚ÄúAmmonium Aluminosilicates: The Examination of a Mechanism for the High Temperature Condensation of Ammonia in Circumplanetary Subnebulae‚Äù 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-K) # 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) # 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) # # Additional carbfix.dat references # D08: http://dx.doi.org/10.1186/1467-4866-9-10 # DEW17: Deep Earth Water (DEW) spreadsheet http://www.dewcommunity.org # HP98: https://doi.org/10.1111/j.1525-1314.1998.00140.x # HP11: http://dx.doi.org/10.1111/j.1525-1314.2010.00923.x # Neu00: Neuhoff P.S., 2000, Thermodynamic Properties and Parageneses of Rock-Forming Zeolites. PhD Thesis. Stanford University. # SBS13: http://dx.doi.org/10.1016/j.gca.2013.04.023 # SBS14: http://dx.doi.org/10.1016/j.gca.2014.04.008 # MS97: http://dx.doi.org/10.1016/S0016-7037(97)00241-X # PB82: http://doi.org/10.1016/0016-7037(82)90056-4 # P+96: http://dx.doi.org/10.1016/0016-7037(96)00123-8 # SK95: http://doi.org/10.1016/0016-7037(95)00058-8 # SS97: http://doi.org/10.1016/S0016-7037(97)00291-3 # TS01: http://dx.doi.org/10.1016/S0016-7037(01)00705-0 # Z+16: http://dx.doi.org/10.1016/j.cageo.2016.02.013 # # Species have various valid temperature ranges, noted in the Range parameter. Currently, Phreeqc does not 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 #----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- # DATABASE STARTS 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 <<<<<<< HEAD # The thermodynmaic propeties are from the llnl.data database expet for Gaspite ======= # The thermodynmaic properties are from the llnl.data database export for Gaspite >>>>>>> v3.8.5 #------------ 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-Ca")^(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$ = "Nepheline" 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("Nepheline")^(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-Ce" 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 ###!