From c276bbc3d1b583f58993073a7769447c0003fbac Mon Sep 17 00:00:00 2001 From: Darth Vader Date: Tue, 7 May 2024 22:42:04 +0000 Subject: [PATCH] Squashed 'database/' changes from 49d82d37..0d58080e 0d58080e fixed case of Kinec.v2.dat 71e10f57 Removed CALCULATE_VALUES, added MEAN_GAMMAS, made phreeqc_rates.dat, updated CMakeLists, ran all examples, added test case ss_kinetics 93ba7f97 Tony's latest databases b6ecf248 added Kinec.v2.dat and updated RELEASE.TXT git-subtree-dir: database git-subtree-split: 0d58080e75184dc9c9020204ae6a2c300d0c7f02 --- Amm.dat | 216 +- CMakeLists.txt | 2 + Kinec.v2.dat | 12039 ++++++++++++++++++++++++++++++++++++++++++++ Makefile.am | 2 + kinetic_rates.dat | 152 - phreeqc.dat | 215 +- phreeqc_rates.dat | 2711 ++++++++++ pitzer.dat | 55 +- 8 files changed, 14841 insertions(+), 551 deletions(-) create mode 100644 Kinec.v2.dat delete mode 100644 kinetic_rates.dat create mode 100644 phreeqc_rates.dat diff --git a/Amm.dat b/Amm.dat index b1d6a9d9..4f815c5b 100644 --- a/Amm.dat +++ b/Amm.dat @@ -63,14 +63,14 @@ SOLUTION_SPECIES H+ = H+ -gamma 9.0 0 -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 - -dw 9.31e-9 838 16.315 0.809 2.376 24.01 0 -# Dw(25 C) dw_T a a2 visc a3 a_v_dif + -dw 9.31e-9 838 16.315 0 2.376 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif -# For SC, Dw(TK) *= (viscos_0_tc / viscos)^2.376 -# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. -# a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10) (not used in this database.) +# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 2.376 for H+) +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm) +# a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.) # -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database) # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. @@ -363,10 +363,10 @@ Ca+2 + CO3-2 = CaCO3 -dw 4.46e-10 # complexes: calc'd with the Pikal formula -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt Ca+2 + CO3-2 + H+ = CaHCO3+ - -log_k 11.435; -delta_h -0.871 kcal - -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 + -log_k 10.91; -delta_h 4.38 kcal + -analytic -6.009 3.377e-2 2044 -gamma 6.0 0 - -Vm 3.1911 .0104 5.7459 -2.7794 .3084 5.4 # supcrt + -Vm 30.19 .010 5.75 -2.78 .308 5.4 -dw 5.06e-10 Ca+2 + SO4-2 = CaSO4 -log_k 2.25 @@ -1557,163 +1557,28 @@ SURFACE_SPECIES Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 - -CALCULATE_VALUES - -#INCLUDE$ \phreeqc\database\kinetic_rates.dat -# Loads subroutines for calculating mineral dissolution rates compiled by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023. -# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters. - -# For an example file using the rates, see: kinetic_rates.phr from https://www.hydrochemistry.eu/exmpls/kin_silicates.html - -# References -# Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068. -# Sverdrup, H.U., Oelkers, E., Erlandsson Lampa, M., Belyazid, S., Kurz, D. and Akselsson, C. (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58. -# Hermanská, 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, p.120807 -# Hermanská, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2023. A comprehensive and consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology, p.121632. -# Subroutines for calculating mineral dissolution rates from compilations by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023. -# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters. - # The data are entered in a KINETICS block with -parms. For example for the Albite rate of Palandri and Kharaka, Table 13: - - # KINETICS 1 - # Albite_PK - # -formula NaAlSi3O8 - - # # parms affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH - # # parm number 1 2 3, 4 5 6, 7 8, 9 10 11 - - # -parms 0 1 1, -10.16 65.0 0.457, -12.56 69.8, -15.60 71.0 -0.572 # parms 4-11 from TABLE 13 - - # In the RATES block, they are stored in memory, and retrieved by the subroutine calc_value("Palandri_rate"). - - # RATES - # Albite_PK # Palandri and Kharaka, 2004 - # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END - # 20 put(affinity, -99, 1) # store value in memory - # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i - # 40 SAVE calc_value("Palandri_rate") - # -end - -Palandri_rate -# in KINETICS, define 11 parms: -# affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH -# parm number 1 2 3, 4 5 6, 7 8, 9 10 11 -10 affinity = get(-99, 1) # retrieve number from memory -20 -30 REM # specific area m2/mol, surface roughness -40 sp_area = get(-99, 2) : roughness = get(-99, 3) -50 -60 REM # temperature factor, gas constant -70 dif_temp = 1 / TK - 1 / 298 : R = 2.303 * 8.314e-3 : dT_R = dif_temp / R -80 -90 REM # rate by H+ -100 lgk_H = get(-99, 4) : e_H = get(-99, 5) : nH = get(-99, 6) -110 rate_H = 10^(lgk_H - e_H * dT_R) * ACT("H+")^nH -120 -130 REM # rate by hydrolysis -140 lgk_H2O = get(-99, 7) : e_H2O = get(-99, 8) -150 rate_H2O = 10^(lgk_H2O - e_H2O * dT_R) -160 -170 REM # rate by OH- -180 lgk_OH = get(-99, 9) : e_OH = get(-99, 10) : nOH = get(-99, 11) -190 rate_OH = 10^(lgk_OH - e_OH * dT_R) * ACT("H+")^nOH -200 -210 rate = rate_H + rate_H2O + rate_OH -220 area = sp_area * M0 * (M / M0)^0.67 -230 -240 rate = area * roughness * rate * affinity -250 SAVE rate * TIME --end - -Sverdrup_rate -# in KINETICS, define 34 parms: -# affinity m^2/mol roughness, temperature_factors (TABLE 4): e_H e_H2O e_CO2 e_OA e_OH,\ -# (TABLE 3): pkH nH yAl CAl xBC CBC, pKH2O yAl CAl xBC CBC zSi CSi, pKCO2 nCO2 pkOrg nOrg COrg, pkOH wOH yAl CAl xBC CBC zSi CSi -10 affinity = get(-99, 1) -20 -30 REM # specific area m2/mol, surface roughness -40 sp_area = get(-99, 2) : roughness = get(-99, 3) -50 -60 REM # temperature factors -70 dif_temp = 1 / TK - 1 / 281 -80 e_H = get(-99, 4) : e_H2O = get(-99, 5) : e_CO2 = get(-99, 6) : e_OA = get(-99, 7) : e_OH = get(-99, 8) -90 -100 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") -110 aAl = act("Al+3") -120 aSi = act("H4SiO4") -130 R = tot("OrganicMatter") -140 -150 REM # rate by H+ -160 pkH = get(-99, 9) : nH = get(-99, 10) : yAl = get(-99, 11) : CAl = get(-99, 12) : xBC = get(-99, 13) : CBC = get(-99, 14) -170 pk_H = pkH - 3 + e_H * dif_temp -180 CAl = CAl * 1e-6 -190 CBC = CBC * 1e-6 -200 rate_H = 10^-pk_H * ACT("H+")^nH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC) -210 -220 REM # rate by hydrolysis -230 pkH2O = get(-99, 15) : yAl = get(-99, 16) : CAl = get(-99, 17) : xBC = get(-99, 18) : CBC = get(-99, 19) : zSi = get(-99, 20) : CSi = get(-99, 21) -240 CAl = CAl * 1e-6 -250 CBC = CBC * 1e-6 -260 CSi = CSi * 1e-6 -270 pk_H2O = pkH2O - 3 + e_H2O * dif_temp -280 rate_H2O = 10^-pk_H2O / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi) -290 -300 REM # rate by CO2 -310 pKCO2 = get(-99, 22) : nCO2 = get(-99, 23) -320 pk_CO2 = pkCO2 - 3 + e_CO2 * dif_temp -330 rate_CO2 = 10^-pk_CO2 * SR("CO2(g)")^nCO2 -340 -350 REM # rate by Organic Acids -360 pkOrg = get(-99, 24) : nOrg = get(-99, 25) : COrg = get(-99, 26) -370 COrg = COrg * 1e-6 -380 pk_Org = pkOrg - 3 + e_OA * dif_temp -390 rate_Org = 10^-pk_Org * (R / (1 + R / COrg))^nOrg -400 -410 REM # rate by OH- -420 pkOH = get(-99, 27) : wOH = get(-99, 28) : yAl = get(-99, 29) : CAl = get(-99, 30) : xBC = get(-99, 31) : CBC = get(-99, 32) : zSi = get(-99, 33) : CSi = get(-99, 34) -430 CAl = CAl * 1e-6 -440 CBC = CBC * 1e-6 -450 CSi = CSi * 1e-6 -460 pk_OH = pkOH - 3 + e_OH * dif_temp -470 rate_OH = 10^-pk_OH * ACT("OH-")^wOH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi)# : print rate_OH -480 -490 rate = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH -500 area = sp_area * M0 * (M / M0)^0.67 -510 -520 rate = roughness * area * rate * affinity -530 SAVE rate * TIME --end - -Hermanska_rate -# in KINETICS, define 14 parms: -# parms affinity m^2/mol roughness, (TABLE 2): (acid)logk25 Aa Ea na (neutral)logk25 Ab Eb (basic)logk25 Ac Ec nc -# (Note that logk25 values are not used, they were transformed to A's.) -10 affinity = get(-99, 1) # retrieve number from memory -20 -30 REM # specific area m2/mol, surface roughness -40 sp_area = get(-99, 2) : roughness = get(-99, 3) -50 -60 REM # gas constant * Tk, act("H+") -70 RT = 8.314e-3 * TK : aH = act("H+") -80 -90 REM # rate by H+ -100 lgk_H = get(-99, 4) : Aa = get(-99, 5) : e_H = get(-99, 6) : nH = get(-99, 7) -110 rate_H = Aa * exp(- e_H / RT) * aH^nH -120 -130 REM # rate by hydrolysis -140 lgk_H2O = get(-99, 8) : Ab = get(-99, 9) : e_H2O = get(-99, 10) -150 rate_H2O = Ab * exp(- e_H2O / RT) -160 -170 REM # rate by OH- -180 lgk_OH = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14) -190 rate_OH = Ac * exp(- e_OH / RT) * aH^nOH -200 -210 rate = rate_H + rate_H2O + rate_OH -220 area = sp_area * M0 * (M / M0)^0.67 -230 -240 rate = area * roughness * rate * affinity -250 SAVE rate * TIME --end +MEAN_GAMMAS +CaCl2 Ca+2 1 Cl- 2 +CaSO4 Ca+2 1 SO4-2 1 +CaCO3 Ca+2 1 CO3-2 1 +Ca(OH)2 Ca+2 1 OH- 2 +MgCl2 Mg+2 1 Cl- 2 +MgSO4 Mg+2 1 SO4-2 1 +MgCO3 Mg+2 1 CO3-2 1 +Mg(OH)2 Mg+2 1 OH- 2 +NaCl Na+ 1 Cl- 1 +Na2SO4 Na+ 2 SO4-2 1 +NaHCO3 Na+ 1 HCO3- 1 +Na2CO3 Na+ 2 CO3-2 1 +NaOH Na+ 1 OH- 1 +KCl K+ 1 Cl- 1 +K2SO4 K+ 2 SO4-2 1 +HCO3 K+ 1 HCO3- 1 +K2CO3 K+ 2 CO3-2 1 +KOH K+ 1 OH- 1 +HCl H+ 1 Cl- 1 +H2SO4 H+ 2 SO4-2 1 +HBr H+ 1 Br- 1 RATES @@ -2018,27 +1883,6 @@ Pyrolusite 200 SAVE moles * SOLN_VOL -end -Albite_PK # Palandri and Kharaka, 2004 -10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END -20 put(affinity, -99, 1) # store value in memory -30 for i = 2 to 11 : put(parm(i), -99, i) : next i -40 SAVE calc_value("Palandri_rate") --end - -Albite_Svd # Sverdrup, 2019 -10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END -20 put(affinity, -99, 1) -30 for i = 2 to 34 : put(parm(i), -99, i) : next i -40 save calc_value("Sverdrup_rate") --end - -Albite_Hermanska # Hermanska et al., 2022, 2023 -10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END -20 put(affinity, -99, 1) # store value in memory -30 for i = 2 to 14 : put(parm(i), -99, i) : next i -40 SAVE calc_value("Hermanska_rate") --end -END # ============================================================================================= #(a) means amorphous. (d) means disordered, or less crystalline. #(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), diff --git a/CMakeLists.txt b/CMakeLists.txt index 296e5384..680d81f1 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -5,9 +5,11 @@ set(phreeqc_DATABASE frezchem.dat iso.dat llnl.dat + Kinec.v2.dat minteq.dat minteq.v4.dat phreeqc.dat + phreeqc_rates.dat PHREEQC_ThermoddemV1.10_15Dec2020.dat pitzer.dat sit.dat diff --git a/Kinec.v2.dat b/Kinec.v2.dat new file mode 100644 index 00000000..3b7166ba --- /dev/null +++ b/Kinec.v2.dat @@ -0,0 +1,12039 @@ +# KINEC.v2.dat - last edited April 18, 2024 by MA and EHO. +# +# This database contains the parameters for calculating mineral dissolution rates for primary and secondary silicate minerals using the equations and parameters reported by Hermanska et al. (2022, 2023), +# and dissolution rates for other non)-silicate mineral systems using the equations and parameters reported by Oelkers and Addassi (2024, in preparation). +# +# This database contains thermodynamic properties from the Carbfix.dat (Voigt et al., 2018) and the llnl.dat database. +# The thermodynamic data for Gaspite, Variscite were taken from https://thermoddem.brgm.fr/ and Monazite-Ce was extracte from (A.P. Gysi et al. / Geochimica et Cosmochimica Acta 242 (2018)) +# +# Several solid solutions have been added to the kinetics database to allow calculation of the release of metals from solid solutions. The solubilities of these solid solutions are based on the ideal mechanical mixing of the endmembers. These solid solutions are indicated in the kinetic part of the database by the suffix: _ss +# +#----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- +# README for the RATES blocks in the Kinec.v2.dat file + + +# Reference literature for derived kinetic fits can be found in Hermanska et al. (2022, 2003) and Oelkers and Addassi (2024, in preparation), along with pH and temperature conditions. Note the rated of minerals glauconite and struvite were not added to the current database due to lack of thermodynamic data. +# The uncertainties associated with the dissolution rates generated using this database have been described in original manuscripts, and caution should be taken when using rates extrapolated well beyond the limits of the available experimental data. + +# Below is a minimal example for such a KINETICS block, explaining the different parameters specific to KINEC.v2.dat. Other parameters can be specified as explained in the PHREEQC documentation. + +#------------------------------------------------ +##Example data block for mineral end-members: + +#KINETICS +#Albite # Name of the mineral +# -m0 1e-3 # Initial moles of mineral +# -parms 0 100 0 0 # Four parameters as explained below + +##Example data block for selected mineral solid solutions (the identntity of the solid solutions are listed in Appendix in Hermanska et al. (2022)): + +#KINETICS +#Augite_ss # Name of the mineral +# -formula Mg0.45Fe0.275Ca0.275SiO3 1 # Mineral formula ! must be added to run solid solutions. +# -m0 100 # Initial moles of mineral +# -parms 0 0.0088183 0 2 # Four parameters as explained below + +#------------------------------------------------ +#Parameters: +#Four parameters are necessary when using rates from Kenec.dat: + +# - The first parameter specifies if the specific surface area is entered as m2 per g of rock (0) or m2 per kg of water (1) + +# - The second parameter specifies the specific surface area of the mineral (in m2/g or m2/kgw depending on the choice of the first parameter) + +# - The third parameters define how the surface area changes during dissolution and has three possible values. This option is only available when the first parameter is 0. If the first parameter is 1, the surface area is always constant. +# 0: The surface area changes linearly with the moles of the mineral present +# 1: The surface area changes according to the geometry of dissolving cubes or spheres + +#- The fourth parameter specifies the dissolution and precipitation option +# 0: allow dissolution and precipitation +# 1: allow precipitation only +# 2: allow dissolution only +#----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- +# +# References for KINEC.v2.dat database description: +#Hermanska M., Voigt M. J., Marieni C., Declercq J., and Oelkers E. H. (2022) A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology. 597, 120807. https://doi.org/10.1016/j.chemgeo.2022.120807 +# +#Hermanska M., Voigt M. J., Marieni C., Declercq J., and Oelkers E. H. (2023) A comprehensive and internally consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology. 636, 121632 https://doi.org/10.1016/j.chemgeo.2023.121632 +# +# and +# +# Oelkers, E.H., Addassi, M. 2024. A comprehensive and internally consistent mineral dissolution rate database: Part III: Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals. (in preparation) +# ***the thermodynamic database is described below ******************* + +# +LLNL_AQUEOUS_MODEL_PARAMETERS +-temperatures + 0.01 25 60 100 + 150 200 250 300 +#debye huckel a (adh) +-dh_a + 0.4939 0.5114 0.5465 0.5995 + 0.6855 0.7994 0.9593 1.2180 +#debye huckel b (bdh) +-dh_b + 0.3253 0.3288 0.3346 0.3421 + 0.3525 0.3639 0.3766 0.3925 +-bdot + 0.0374 0.0410 0.0438 0.0460 + 0.0470 0.0470 0.0340 0 +#cco2 (coefficients for the Drummond (1981) polynomial) +-co2_coefs + -1.0312 0.0012806 + 255.9 0.4445 + -0.001606 + +SOLUTION_MASTER_SPECIES + +#element species alk gfw_formula element_gfw + +Al Al+3 0 Al 26.9815 +Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05 +B B(OH)3 0 B 10.811 +B(3) B(OH)3 0 B -36.44179 +Ba Ba+2 0 Ba 137.3270 +C(-4) CH4 0 CH4 -33.31051 +C(-3) C2H6 0 C2H6 -30.54674 +C(-2) C2H4 0 C2H4 -28.08539 +C HCO3- 1 HCO3 12.011 +C(+2) CO 0 C -23.87691 +C(+4) HCO3- 1 HCO3 -22.05727 +Ca Ca+2 0 Ca 40.078 +Ce Ce+3 0 Ce 140.115 +Ce(+2) Ce+2 0 Ce +Ce(+3) Ce+3 0 Ce +Ce(+4) Ce+4 0 Ce +Cl Cl- 0 Cl 35.4527 +Cl(-1) Cl- 0 Cl -17.43358 +Cl(1) ClO- 0 Cl -16.11094 +Cl(3) ClO2- 0 Cl -14.87484 +Cl(5) ClO3- 0 Cl -13.71476 +Cl(7) ClO4- 0 Cl +Co Co+2 0 Co 58.9332 +Co(+2) Co+2 0 Co +Co(+3) Co+3 0 Co +Cr CrO4-2 0 CrO4-2 51.9961 +Cr(+2) Cr+2 0 Cr +Cr(+3) Cr+3 0 Cr +Cr(+6) CrO4-2 0 Cr +Cd Cd+2 0 Cd 112.411 +Cu Cu+2 0 Cu 63.546 +Cu(+1) Cu+1 0 Cu +Cu(+2) Cu+2 0 Cu +E e- 0 0 0 +Eu Eu+3 0 Eu 151.965 +Eu(+2) Eu+2 0 Eu +Eu(+3) Eu+3 0 Eu +F F- 0 F 18.9984 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2 Fe +Gd Gd+3 0 Gd 157.25 +Gd(+3) Gd+3 0 Gd +H H+ -1 H 1.0079 +H(0) H2 0 H +H(+1) H+ -1 0 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Mn(+6) MnO4-2 0 Mn +Mn(+7) MnO4- 0 Mn +Mo MoO4-2 0 Mo 95.94 +N NH3 1 N 14.0067 +N(-3) NH3 1 N +N(0) N2 0 N +N(+3) NO2- 0 N +N(+5) NO3- 0 N +Na Na+ 0 Na 22.9898 +Ni Ni+2 0 Ni 58.69 +O H2O 0 O 15.994 +O(-2) H2O 0 0 +O(0) O2 0 O +P HPO4-2 2 P 30.9738 +P(5) HPO4-2 2 P +Pb Pb+2 0 Pb 207.20 +Pb(+2) Pb+2 0 Pb +Pb(+4) Pb+4 0 Pb +S SO4-2 0 SO4 32.066 +S(-2) HS- 1 S +S(+2) S2O3-2 0 S +S(+3) S2O4-2 0 S +S(+4) SO3-2 0 S +S(+5) S2O5-2 0 S +S(+6) SO4-2 0 SO4 +S(+7) S2O8-2 0 S +S(+8) HSO5- 0 S +Sc Sc+3 0 Sc 44.9559 +Si SiO2 0 SiO2 28.0855 +Sm Sm+3 0 Sm 150.36 +Sm(+2) Sm+2 0 Sm +Sm(+3) Sm+3 0 Sm +Sr Sr+2 0.0 Sr 87.62 +Th Th+4 0 Th 232.0381 +Ti Ti(OH)4 0 Ti 47.88 +U UO2+2 0 U 238.0289 +U(+3) U+3 0 U +U(+4) U+4 0 U +U(+5) UO2+ 0 U +U(+6) UO2+2 0 U +Zn Zn+2 0 Zn 65.39 + + + +SOLUTION_SPECIES + +#------------------ +# 31 basis species +#------------------ + +Al+3 = Al+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -128.681 kcal/mol + -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # APP14, BH86 + +B(OH)3 = B(OH)3 + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -256.82 kcal/mol + -Vm 7.0643 8.847 3.5844 -3.1451 -0.2 0 0 0 0 0 # SHS89 + +Ca+2 = Ca+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -129.8 kcal/mol + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # APP14 + +Cd+2 = Cd+2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cd+2 +# Enthalpy of formation: -18.14 kcal/mol + +Cl- = Cl- + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -39.933 kcal/mol + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # APP14 + +Co+2 = Co+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -13.9 kcal/mol + -Vm -1.2252 -8.9356 5.3191 -2.4095 1.47690 0 0 0 0 0 # SSW+97 + +CrO4-2 = CrO4-2 + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -210.6 kcal/mol + -Vm 5.4891 5.6223 3.5382 -3.0113 3.00240 0 0 0 0 0 # SSW+97 + +Cu+2 = Cu+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH 15.7 kcal/mol + -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 # APP14 + +e- = e- + +Eu+3 = Eu+3 + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -144.7 kcal/mol + -Vm -3.1037 -15.3599 11.7871 -2.144 2.3161 0 0 0 0 0 # SH88 + +F- = F- + -llnl_gamma 3.5000 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -80.15 kcal/mol + -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 # APP14 + +Fe+2 = Fe+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -22.05 kcal/mol + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # APP14 + +Gd+3 = Gd+3 + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -164.2 kcal/mol + -Vm -2.9771 -15.0506 11.6656 -2.1568 2.3265 0 0 0 0 0 # SH88 + +H+ = H+ + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -0 kJ/mol + +HCO3- = HCO3- + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -164.898 kcal/mol + -Vm 7.5621 1.1505 1.2346 -2.8266 1.27330 0 0 0 0 0 # SH88 + +HPO4-2 = HPO4-2 + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -308.815 kcal/mol + -Vm 3.6315 1.0857 5.3233 -2.8239 3.33630 0 0 0 0 0 # SH88 + +K+ = K+ + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -60.27 kcal/mol + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # APP14 + +Li+ = Li+ + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -66.552 kcal/mol + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # APP14, E68 + +Mg+2 = Mg+2 + -llnl_gamma 8 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -111.367 kcal/mol + -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # APP14 + +Mn+2 = Mn+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -52.724 kcal/mol + -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # APP14 + +MoO4-2 = MoO4-2 + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -238.5 kcal/mol + -Vm 6.9651 2.7095 18.6617 -2.8909 3.07770 0 0 0 0 0 # SSW+97 + +NH3 = NH3 + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -19.44 kcal/mol + -Vm 5.0911 2.797 8.6248 -2.8946 -7.690e-2 0 0 0 0 0 # SHS89 + +Na+ = Na+ + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -57.433 kcal/mol + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # APP14 + +Ni+2 = Ni+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -12.9 kcal/mol + -Vm -1.6942 -11.9181 10.4344 -2.2863 1.50670 0 0 0 0 0 # SH88 + +H2O = H2O + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -68.317 kcal/mol + +SO4-2 = SO4-2 + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -217.4 kcal/mol + -Vm 8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # APP14 + +Sc+3 = Sc+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -146.8 kcal/mol + -Vm -2.1109 -12.9294 10.817 -2.2444 2.5003 0 0 0 0 0 # SSW+97 + +SiO2 = SiO2 + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -209.775 kcal/mol + -Vm 1.9 1.7 20 -2.7 0.12910 0 0 0 0 0 # SHS89 + +Sm+3 = Sm+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -165.2 kcal/mol + -Vm -3.2065 -15.6108 11.8857 -2.1337 2.2955 0 0 0 0 0 # SH88 + +Th+4 = Th+4 + -llnl_gamma 11 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -183.8 kcal/mol + -Vm -4.2886 -18.25 12.9154 -2.0244 3.70930 0 0 0 0 0 # SSW+97 + +Ti(OH)4 = Ti(OH)4 + -llnl_gamma 3 + log_k 0 +# deltafH -0 kcal/mol + -Vm 7.366874 10.21009 1.152964 -3.201004 0.01498566 0 0 0 0 0 # Ste01 + +UO2+2 = UO2+2 + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -1019 kJ/mol + -Vm 3.0256 -4.1084 15.3326 -2.6091 1.40990 0 0 0 0 0 # SSW+97 + +Zn+2 = Zn+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -36.66 kcal/mol + -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 # APP14 + +Ba+2 = Ba+2 + -llnl_gamma 5.0 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ba+2 +# Enthalpy of formation: -128.5 kcal/mol + +Ce+3 = Ce+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ce+3 +# Enthalpy of formation: -167.4 kcal/mol + +Pb+2 = Pb+2 + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pb+2 +# Enthalpy of formation: 0.22 kcal/mol + +Sr+2 = Sr+2 + -llnl_gamma 5.0 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sr+2 +# Enthalpy of formation: -131.67 kcal/mol +#------------------- +# 40 Redox couples +#------------------- + +2H2O = O2 + 4H+ + 4e- + -CO2_llnl_gamma + log_k -85.9951 + -delta_H 559.543 kJ/mol +# deltafH -2.9 kcal/mol + -analytic 38.0229 7.99407e-3 -2.7655e4 -1.4506e1 199838.45 +# Range 0-350 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 +# Extrapol supcrt92 +# Ref SHS89 + +SO4-2 + H+ = HS- + 2 O2 + -llnl_gamma 3.5 + log_k -138.3169 + -delta_H 869.226 kJ/mol +# deltafH -3.85 kcal/mol + -analytic 2.6251e1 3.9525e-2 -4.5443e4 -1.1107e1 3.1843e5 +# Range 0-350 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.44100 +# Extrapol supcrt92 +# Ref SH88 + +.5 O2 + 2 HS- = S2-2 + H2O + -llnl_gamma 4.0 + log_k 33.2673 +# deltafH -0 kcal/mol + -analytic 0.21730e2 -0.12307e-2 0.10098e5 -0.88813e1 0.15757e3 + -mass_balance S(-2)2 +# Range 0-350 + -Vm 5.5797 5.8426 3.4536 -3.0205 3.10830 +# Extrapol supcrt92 +# Ref SH88 + +2 H+ + 2 SO3-2 = S2O3-2 + O2 + H2O + -llnl_gamma 4.0 + log_k -40.2906 +# deltafH -0 kcal/mol + -analytic 0.77679e2 0.65761e-1 -0.15438e5 -0.34651e2 -0.24092e3 +# Range 0-350 + -Vm 6.6685 12.4951 -7.7281 -3.2955 2.96940 +# Extrapol supcrt92 +# Ref SH88 + +H+ + HCO3- + H2O = CH4 + 2 O2 + -llnl_gamma 3.0 + log_k -144.1412 + -delta_H 863.599 kJ/mol +# deltafH -21.01 kcal/mol + -analytic -0.41698e2 0.36584e-1 -0.40675e5 0.93479e1 -0.63468e3 +# Range 0-350 + -Vm 6.7617 8.7279 2.3212 -3.1397 -0.31790 +# Extrapol supcrt92 +# Ref SH90 + +2 H+ + 2 HCO3- + H2O = C2H6 + 3.5 O2 + -llnl_gamma 3.0 + log_k -228.6072 +# deltafH -0 kcal/mol + #analytic -0.10777e2 0.72105e-1 -0.67489e5 -0.13915e2 -0.10531e4 + -analytic -491.3 1.148 -10004 0 0 -8.06e-4 # !!! Using CHNOSZ, discrepant with above expression unless the first term is -0.10777e2 instead of 0.10777e2 +# Range 0-350 + -Vm 8.75 13.1051 1.6258 -3.3207 -0.06270 +# Extrapol supcrt92 +# Ref SH90 + +2 H+ + 2 HCO3- = C2H4 + 3 O2 + -llnl_gamma 3.0 + log_k -254.5034 + -delta_H 1446.6 kJ/mol +# deltafH 24.65 kcal/mol + #analytic -0.30329e2 0.71187e-1 -0.73140e5 + -analytic 6e-2 3.60e-2 -7.17e4 +# Range 0-350 + -Vm 7.856 12.6391 -1.8737 -3.3014 -0.4 +# Extrapol supcrt92 +# Ref SH90 + +HCO3- + H+ = CO + H2O + 0.5 O2 + -llnl_gamma 3.0 + log_k -41.7002 + -delta_H 277.069 kJ/mol +# deltafH -28.91 kcal/mol + -analytic 1.0028e2 4.6877e-2 -1.8062e4 -4.0263e1 3.8031e5 +# Range 0-350 + -Vm 6.2373 7.4498 2.8184 -3.0869 -0.37150 +# Extrapol supcrt92 +# Ref SM93 + +Cl- + 0.5 O2 = ClO- + -llnl_gamma 4.0 + log_k -15.1014 + -delta_H 66.0361 kJ/mol +# deltafH -25.6 kcal/mol + -analytic 6.1314e1 3.4812e-3 -6.0952e3 -2.3043e1 -9.5128e1 +# Range 0-350 + -Vm 2.3599 -2.0164 6.5356 -2.6955 1.47670 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +O2 + Cl- = ClO2- + -llnl_gamma 4.0 + log_k -23.108 + -delta_H 112.688 kJ/mol +# deltafH -15.9 kcal/mol + -analytic 3.3638e0 -6.1675e-3 -4.9726e3 -2.0467e0 -2.5769e5 +# Range 0-350 + -Vm 5.2163 4.958 3.7949 -2.9839 1.2637 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +1.5 O2 + Cl- = ClO3- + -llnl_gamma 3.5 + log_k -17.2608 + -delta_H 81.3077 kJ/mol +# deltafH -24.85 kcal/mol + -analytic 2.8852e1 -4.8281e-3 -4.6779e3 -1.0772e1 -2.0783e5 +# Range 0-350 + -Vm 7.1665 9.7172 1.9307 -3.1807 1.0418 +# Extrapol supcrt92 +# Ref SH88 + +2 O2 + Cl- = ClO4- + -llnl_gamma 3.5 + log_k -15.7091 + -delta_H 62.0194 kJ/mol +# deltafH -30.91 kcal/mol + -analytic 7.0280e1 -6.8927e-5 -5.5690e3 -2.6446e1 -1.6596e5 +# Range 0-350 + -Vm 8.1411 15.5654 -7.8077 -3.4224 0.9699 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +H+ + Co+2 + 0.25 O2 = Co+3 + 0.5 H2O + -llnl_gamma 5.0 + log_k -11.4845 + -delta_H 10.3198 kJ/mol +# deltafH 22 kcal/mol + -analytic -2.2827e1 -1.2222e-2 -7.2117e2 7.0306 -1.1247e1 +# Range 0-350 + -Vm -2.8678 -14.7777 11.5439 -2.1680 2.6901 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +4 H+ + CrO4-2 = Cr+2 + 2 H2O + O2 + -llnl_gamma 4.5 + log_k -21.6373 + -delta_H 153.829 kJ/mol +# deltafH -34.3 kcal/mol + -analytic 6.9003e1 6.2884e-2 -6.9847e3 -3.4720e1 -1.0901e2 +# Range 0-350 + -Vm -0.8036 -9.74 9.5688 -2.3762 1.4287 # SSW+97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 76del/hal differ by 2 log K at 0C, 0.7 log K at 300C + +5 H+ + CrO4-2 = Cr+3 + 2.5 H2O + 0.75 O2 + -llnl_gamma 9.0 + log_k 8.3842 + -delta_H -81.0336 kJ/mol +# deltafH -57 kcal/mol + -analytic 5.1963e1 6.0932e-2 5.4256e3 -3.2290e1 8.4645e1 +# Range 0-350 + -Vm -2.7824 -14.5709 11.4661 -2.1765 2.7403 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 76del/hal differ by 1.5 log K at 0C, 0.8 log K at 300C + +Cu+2 + 0.5 H2O = Cu+ + H+ + 0.25 O2 + -llnl_gamma 4.0 + log_k -18.7704 + -delta_H 145.877 kJ/mol +# deltafH 17.132 kcal/mol + -analytic 3.7909e1 1.3731e-2 -8.1506e3 -1.3508e1 -1.2719e2 +# Range 0-350 + -Vm 0.807 -5.804 8.0165 -2.5390 0.40460 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +Eu+3 + 0.5 H2O = Eu+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -27.5115 + -delta_H 217.708 kJ/mol +# deltafH -126.1 kcal/mol + -analytic 3.0300e1 1.4126e-2 -1.2319e4 -9.0585e0 1.5289e5 +# Range 0-350 + -Vm 0.0407 -7.6776 8.7578 -2.4615 1.0929 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +H+ + Fe+2 + 0.25 O2 = Fe+3 + 0.5 H2O + -llnl_gamma 9.0 + log_k 8.4899 + -delta_H -97.209 kJ/mol +# deltafH -11.85 kcal/mol + -analytic -1.7808e1 -1.1753e-2 4.7609e3 5.5866 7.4295e1 +# Range 0-350 + -Vm -2.4256 -13.6961 11.1141 -2.2127 2.58120 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +H2O = H2 + 0.5 O2 + -CO2_llnl_gamma + log_k -46.1066 + -delta_H 275.588 kJ/mol +# deltafH -1 kcal/mol + -analytic 6.6835e1 1.7172e-2 -1.8849e4 -2.4092e1 4.2501e5 +# Range 0-350 + -Vm 5.1427 4.7758 3.8729 -2.9764 -0.209 +# Extrapol supcrt92 +# Ref SHS89 + +SO4-2 + H+ + 0.5 O2 = HSO5- + -llnl_gamma 4.0 + log_k -17.2865 + -delta_H 140.038 kJ/mol +# deltafH -185.38 kcal/mol + -analytic 5.9944e1 3.0904e-2 -7.7494e3 -2.4420e1 -1.2094e2 +# Range 0-350 + -Vm 8.9391 14.043 0.2349 -3.3594 0.86110 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +Mn+2 + H+ + 0.25 O2 = Mn+3 + 0.5 H2O + -llnl_gamma 5.0 + log_k -4.0811 + -delta_H -65.2892 kJ/mol +# deltafH -34.895 kcal/mol + -analytic 3.8873e1 1.7458e-2 2.0757e3 -2.2274e1 3.2378e1 +# Range 0-350 + -Vm -2.932 -14.934 11.6041 -2.1615 2.70250 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 76mac match + +2 H2O + O2 + Mn+2 = MnO4-2 + 4 H+ + -llnl_gamma 4.0 + log_k -32.4146 + -delta_H 151.703 kJ/mol +# deltafH -156 kcal/mol + -analytic -1.0407e1 -4.6464e-2 -1.0515e4 1.0943e1 -1.6408e2 +# Range 0-350 + -Vm 5.6596 6.0368 3.3786 -3.0285 2.98030 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 NH3 + 1.5 O2 = N2 + 3 H2O + -llnl_gamma 3.0 + log_k 116.4609 + -delta_H -687.08 kJ/mol +# deltafH -2.495 kcal/mol + -analytic -8.2621e1 -1.4671e-2 4.0068e4 2.9090e1 -2.5924e5 +# Range 0-350 + -Vm 6.2046 7.3685 2.8539 -3.0836 -0.34680 +# Extrapol supcrt92 +# Ref SHS89 + +1.5 O2 + NH3 = NO2- + H+ + H2O + -llnl_gamma 3.0 + log_k +46.8653 + -delta_H -290.901 kJ/mol +# deltafH -25 kcal/mol + -analytic -1.7011e1 -3.3459e-2 1.3999e4 1.1078e1 -4.8255e4 +# Range 0-350 + -Vm 5.5864 5.859 3.4472 -3.0212 1.18470 +# Extrapol supcrt92 +# Ref SH88 + +2 O2 + NH3 = NO3- + H+ + H2O + -llnl_gamma 3.0 + log_k 62.1001 + -delta_H -387.045 kJ/mol +# deltafH -49.429 kcal/mol + -analytic -3.9468e1 -3.9697e-2 2.0614e4 1.8872e1 -2.1917e5 +# Range 0-350 + -Vm 7.3161 6.7824 -4.6838 -3.0594 1.09770 +# Extrapol supcrt92 +# Ref SH88 + +2 H+ + 2 SO3-2 = S2O4-2 + .5 O2 + H2O + -llnl_gamma 5.0 + log_k -25.2076 +# deltafH -0 kcal/mol + -analytic -2.3172e2 2.0393e-3 -7.1011 8.3239e1 9.4155e-1 +# Range 0-350 + -Vm 6.6784 8.528 2.3917 -3.1314 2.87720 +# Extrapol supcrt92 +# Ref SSW+97 + +2 SO3-2 + .5 O2 + 2 H+ = S2O6-2 + H2O + -llnl_gamma 4.0 + log_k 41.8289 +# deltafH -0 kcal/mol + -analytic 0.14458e3 0.61449e-1 0.71877e4 -0.58657e2 0.11211e3 +# Range 0-350 + -Vm 8.2257 12.3054 0.9087 -3.2876 2.75870 +# Extrapol supcrt92 +# Ref SSW+97 + +2 SO3-2 + 1.5 O2 + 2 H+ = S2O8-2 + H2O + -llnl_gamma 4.0 + log_k 70.7489 +# deltafH -0 kcal/mol + -analytic 0.18394e3 0.60414e-1 0.13864e5 -0.71804e2 0.21628e3 +# Range 0-350 + -Vm 13.3622 24.8454 -4.0153 -3.8061 2.32810 +# Extrapol supcrt92 +# Ref SH88 + +O2 + H+ + 3 HS- = S3-2 + 2 H2O + -llnl_gamma 4.0 + log_k 79.3915 +# deltafH -0 kcal/mol + -analytic -0.51626e2 0.70208e-2 0.31797e5 0.11927e2 -0.64249e6 + -mass_balance S(-2)3 +# Range 0-350 + -Vm 6.7661 8.7396 2.315 -3.1403 2.97490 +# Extrapol supcrt92 +# Ref SH88 + +3 SO3-2 + 4 H+ = S3O6-2 + .5 O2 + 2 H2O + -llnl_gamma 4.0 + log_k -6.2316 +# deltafH -0 kcal/mol + -analytic 0.23664e3 0.12702 -0.10110e5 -0.99715e2 -0.15783e3 +# Range 0-350 + -Vm 8.4155 12.7691 0.7268 -3.3068 2.71310 +# Extrapol supcrt92 +# Ref SSW+97 + +1.5 O2 + 2 H+ + 4 HS- = S4-2 + 3 H2O + -llnl_gamma 4.0 + log_k 125.2958 +# deltafH -0 kcal/mol + -analytic 0.20875e3 0.58133e-1 0.33278e5 -0.85833e2 0.51921e3 + -mass_balance S(-2)4 +# Range 0-350 + -Vm 7.9381 11.6012 1.1902 -3.2586 2.83900 +# Extrapol supcrt92 +# Ref SH88 + +4 SO3-2 + 6 H+ = S4O6-2 + 1.5 O2 + 3 H2O + -llnl_gamma 4.0 + log_k -38.3859 +# deltafH -0 kcal/mol + -analytic 0.32239e3 0.19555 -0.23617e5 -0.13729e3 -0.36862e3 +# Range 0-350 + -Vm 10.2672 17.2902 -1.0502 -3.4937 2.28050 +# Extrapol supcrt92 +# Ref SSW+97 + +2 O2 + 3 H+ + 5 HS- = S5-2 + 4 H2O + -llnl_gamma 4.0 + log_k 170.9802 +# deltafH -0 kcal/mol + -analytic 0.30329e3 0.88033e-1 0.44739e5 -0.12471e3 0.69803e3 + -mass_balance S(-2)5 +# Range 0-350 + -Vm 9.1107 14.4645 0.0649 -3.3770 2.70510 +# Extrapol supcrt92 +# Ref SH88 + +5 SO3-2 + 8 H+ = S5O6-2 + 2.5 O2 + 4 H2O + -llnl_gamma 4.0 + log_k -99.4206 +# deltafH -0 kcal/mol + -analytic 0.42074e3 0.25833 -0.43878e5 -0.18178e3 -0.68480e3 +# Range 0-350 + -Vm 8.8725 13.8806 0.2986 -3.3527 2.60760 +# Extrapol supcrt92 +# Ref SSW+97 + +H+ + HCO3- + HS- + NH3 = SCN- + 3 H2O + -llnl_gamma 3.5 + log_k 3.0070 +# deltafH -0 kcal/mol + -analytic 0.16539e3 0.49623e-1 -0.44624e4 -0.65544e2 -0.69680e2 +# Range 0-350 + -Vm 7.0244 9.3687 2.0708 -3.1662 1.10730 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +SO4-2 = SO3-2 + 0.5 O2 + -llnl_gamma 4.5 + log_k -46.6244 + -delta_H 267.985 kJ/mol +# deltafH -151.9 kcal/mol + -analytic -1.3771e1 6.5102e-4 -1.3330e4 4.7164 -2.0800e2 +# Range 0-350 + -Vm 2.4632 -1.7691 6.4494 -2.7058 3.321 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +Sm+3 + 0.5 H2O = Sm+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -47.9624 + -delta_H 326.911 kJ/mol +# deltafH -120.5 kcal/mol + -analytic -1.0217e1 7.7548e-3 -1.6285e4 5.4711 9.1931e4 +# Range 0-350 + -Vm -0.0353 -7.8592 8.8194 -2.454 1.1512 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +UO2+2 + H+ = U+3 + 0.75 O2 + 0.5 H2O + -llnl_gamma 5.0 + log_k -64.8028 + -delta_H 377.881 kJ/mol +# deltafH -489.1 kJ/mol + -analytic 2.5133e1 6.4088e-3 -2.2542e4 -8.1423 3.4793e5 +# Range 0-350 + -Vm -2.8438 -14.722 11.528 -2.1703 2.27520 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +2 H+ + UO2+2 = U+4 + H2O + 0.5 O2 + -llnl_gamma 5.5 + log_k -33.9491 + -delta_H 135.895 kJ/mol +# deltafH -591.2 kJ/mol + -analytic 4.4837e1 1.0129e-2 -1.1787e4 -1.9194e1 4.6436e5 +# Range 0-350 + -Vm -4.2836 -18.2319 12.8955 -2.0252 3.68350 # SSW+97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +UO2+2 + 0.5 H2O = UO2+ + H+ + 0.25 O2 + -llnl_gamma 4.0 + log_k -20.0169 + -delta_H 133.759 kJ/mol +# deltafH -1025.13 kJ/mol + -analytic 8.0480 9.5845e-3 -6.5994e3 -3.5515 -1.0298e2 +# Range 0-350 + -Vm 3.3767 0.4614 5.5725 -2.7980 0.63880 # SSW+97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +#--------------------------- +# 156 other aqueous species +#--------------------------- + +2 CH3COOH + Al+3 = Al(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -5.595 + -delta_H -46.8566 kJ/mol +# deltafH -372.08 kcal/mol + -analytic -4.2528e1 2.1431e-3 3.1658e2 1.1585e1 5.8604e5 +# Range 0-350 + -Vm 8.9971 14.1844 0.1805 -3.3653 1.39180 +# Extrapol supcrt92 +# Ref SK93, differ by 2.2 log K at 0C, 1 log K at 300C + +4 H2O + Al+3 = Al(OH)4- + 4 H+ + -llnl_gamma 4.0 + log_k -22.8833 + -delta_H 180.899 kJ/mol +# deltafH -222.079 kcal/mol + -analytic 1.0803e1 -3.4379e-3 -9.7391e3 0e0 0e0 +# Range 0-350 + -Vm 3.7221 3.9954 -1.5879 -2.9441 1.74180 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel match + +H2O + Al+3 = Al(OH)+2 + H+ + -llnl_gamma 4.5 + log_k -4.9571 + -delta_H 49.798 kJ/mol +# deltafH -185.096 kcal/mol + -analytic -2.6224e-1 8.8816e-3 -1.8686e3 -4.3195e-1 -2.9158e1 +# Range 0-350 + -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # APP14, BH86 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel match + +B(OH)3 = BO2- + H+ + H2O + -llnl_gamma 4.0 + log_k -9.2449 + -delta_H 16.3302 kJ/mol +# deltafH -184.6 kcal/mol + -analytic -1.0500e2 -3.3447e-2 1.4706e3 4.0724e1 2.2978e1 +# Range 0-350 + -Vm -2.2428 -6.2065 -6.3216 -2.5224 1.75950 +# Extrapol supcrt92 +# Ref SH88 + +HCO3- + H+ = CO2 + H2O + -CO2_llnl_gamma + log_k 6.3447 + -delta_H -9.7027 kJ/mol +# deltafH -98.9 kcal/mol + -analytic -1.0534e1 2.1746e-2 2.5216e3 7.9125e-1 3.9351e1 +# Range 0-350 + -Vm 6.2466 7.4711 2.8136 -3.0879 -0.1934 +# Extrapol supcrt92 +# Ref SSW01, SHS89 + +HCO3- = CO3-2 + H+ + -llnl_gamma 4.5 + log_k -10.3288 + -delta_H 14.6984 kJ/mol +# deltafH -161.385 kcal/mol + -analytic -6.9958e1 -3.3526e-2 -7.0846e1 2.8224e1 -1.0849 +# Range 0-350 + -Vm 2.8524 -3.9844 6.4142 -2.6143 3.39140 +# Extrapol supcrt92 +# Ref SH88 + +NH3 + HCO3- = CN- + 2 H2O + 0.5 O2 + -llnl_gamma 3.0 + log_k -56.0505 + -delta_H 344.151 kJ/mol +# deltafH 36 kcal/mol + -analytic -1.1174e1 3.8167e-3 -1.7063e4 4.5349e0 -2.6625e2 +# Range 0-350 + -Vm 5.4714 5.5813 3.5497 -3.0096 1.29000 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +HCO3- + H+ = HCOOH + 0.5 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -39.0524 + -analytic -16.6 0.041 -10000 0 0 -1.205e-5 +# Range 0-350 + -Vm 6.3957 7.7713 2.8318 -3.1002 -0.33 +# Extrapol supcrt92 +# Ref Sho95 + +HCOOH = HCOO- + H+ + -llnl_gamma 3.5 # EQ3/6 data0.sup + log_k -3.752994 + -analytic -6.456 0.01694 0 0 0 -2.71e-5 +# Range 0-350 + -Vm 5.7842 4.7242 7.363 -2.9742 1.3003 +# Extrapol supcrt92 +# Ref Sho95 + +2 HCO3- + 2 H+ = CH3COOH + 2 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -141.99219 + -analytic -6.037 0.0104 -42362 0 0 3.604e-5 +# Range 0-350 + -Vm 11.6198 5.218 2.5088 -2.9946 -0.15 +# Extrapol supcrt92 +# Ref Sho95 + +CH3COOH = CH3COO- + H+ + -llnl_gamma 4.5 + log_k -4.7572 +# deltafH -0 kcal/mol + -analytic -0.96597e2 -0.34535e-1 0.19753e4 0.38593e2 0.30850e2 +# Range 0-350 + -Vm 7.7525 8.6996 7.5825 -3.1385 1.31820 +# Extrapol supcrt92 +# Ref Sho95 + +2 NH3 + HCO3- + H+ = CO(NH2)2 + 2 H2O + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k 6.631821 + -analytic 15.98 -4.41e-2 0 0 0 4.25e-5 +# Range 0-350 + -Vm 7.7158 7.3031 10.9353 -3.0808 -0.3006 +# Extrapol supcrt92 +# Ref SM93 + +3 H+ + 3 HCO3- + H2O = C3H8 + 5 O2 + -llnl_gamma 3.0 # thermo.com.V8.R6+.tdat + log_k -363.088 + -analytic -8.04e2 1.877 0 0 0 -1.33e-3 +# Range 0-350 + -Vm 10.768 17.6785 -0.5878 -3.5097 -0.165 +# Extrapol supcrt92 +# Ref SH90 + +H+ + HCO3- + H2O = CH3OH + 1.5 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -117.9046 + -analytic -262.5446137 6.159125942e-1 0 0 0 -4.375362728e-4 +# Range 0-350 + -Vm 6.9383 5.5146 11.4018 -3.0069 -0.14760 +# Extrapol supcrt92 +# Ref SH90 + +H2O + 2 HCO3- + 2 H+ = CH3CH2OH + 3 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -224.1415 + -analytic -423.8 0.989 -10003 0 0 -6.93e-4 +# Range 0-350 + -Vm 9.2333 9.9581 12.1445 -3.1906 -0.2037 +# Extrapol supcrt92 +# Ref SH90 + +HCO3- + H+ = CH2O + O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -86.57248 + -analytic -17.3 0.0404 -24072 0 0 -6.57e-6 +# Range 0-350 + -Vm 5.3113 5.3139 3.3901 -2.9986 -0.3984 +# Extrapol supcrt92 +# Ref SS93 + +2 CH3COOH + Ca+2 = Ca(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.3814 + -delta_H -2.7196 kJ/mol +# deltafH -362.65 kcal/mol + -analytic -1.0320e1 4.0012e-3 -3.6281e3 2.4421 7.0175e5 +# Range 0-350 + -Vm 12.9911 23.9379 -3.6556 -3.7685 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Ca+2 + CH3COOH = CaCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.8263 + -delta_H 1.17152 kJ/mol +# deltafH -245.62 kcal/mol + -analytic -8.8826 3.1672e-3 -1.0764e3 2.0526 2.3599e5 +# Range 0-350 + -Vm 5.9002 6.6232 3.1505 -3.0527 0.36360 +# Extrapol supcrt92 +# Ref SK93 + +HCO3- + Ca+2 = CaCO3 + H+ + -llnl_gamma 3.0 + log_k -7.0017 + -delta_H 30.5767 kJ/mol +# deltafH -287.39 kcal/mol + -analytic 2.3045e2 5.5350e-2 -8.5056e3 -9.1096e1 -1.3279e2 +# Range 0-350 + -Vm -0.3907 -8.7325 9.1753 -2.4179 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +Cl- + Ca+2 = CaCl+ + -llnl_gamma 4.0 + log_k -0.6956 + -delta_H 2.02087 kJ/mol +# deltafH -169.25 kcal/mol + -analytic 8.1498e1 3.8387e-2 -1.3763e3 -3.5968e1 -2.1501e1 +# Range 0-350 + -Vm 2.7148 -1.1497 6.1949 -2.7314 0.48620 +# Extrapol supcrt92 +# Ref SSH97 differ by 0.3 log K at 0C, 1.2 log K at 300C + +2 Cl- + Ca+2 = CaCl2 + -llnl_gamma 3.0 + log_k -0.6436 + -delta_H -5.8325 kJ/mol +# deltafH -211.06 kcal/mol + -analytic 1.8178e2 7.6910e-2 -3.1088e3 -7.8760e1 -4.8563e1 +# Range 0-350 + -Vm 6.2187 7.4058 2.8322 -3.0851 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + Ca+2 = CaSO4 + -llnl_gamma 3.0 + log_k 2.1111 + -delta_H 5.4392 kJ/mol +# deltafH -345.9 kcal/mol + -analytic 2.8618e2 8.4084e-2 -7.6880e3 -1.1449e2 -1.2005e2 +# Range 0-350 + -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # phreeqc.dat, SSH97 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + Co+2 = Co(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.1468 + -delta_H -22.4262 kJ/mol +# deltafH -251.46 kcal/mol + -analytic -2.0661e1 2.9014e-3 -2.2146e3 5.1702 6.4968e5 +# Range 0-350 + -Vm 11.9141 21.312 -2.6321 -3.6599 3.49629 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Co+2 = Co(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -11.281 + -delta_H -48.2415 kJ/mol +# deltafH -373.73 kcal/mol + -analytic 6.3384e1 -4.0669e-3 -1.4715e4 -1.9518e1 2.1524e6 +# Range 0-350 + -Vm 20.3474 41.8989 -10.7127 -4.5110 1.47140 +# Extrapol supcrt92 +# Ref SK93 + +Co+2 + CH3COOH = CoCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.2985 + -delta_H -8.70272 kJ/mol +# deltafH -132.08 kcal/mol + -analytic -5.4858 1.9147e-3 -1.1292e3 9.0555e-1 2.8223e5 +# Range 0-350 + -Vm 5.0294 4.4992 3.9806 -2.9649 0.64720 +# Extrapol supcrt92 +# Ref SK93 + +Co+2 + Cl- = CoCl+ + -llnl_gamma 4.0 + log_k 0.1547 + -delta_H 1.71962 kJ/mol +# deltafH -53.422 kcal/mol + -analytic 1.5234e2 5.6958e-2 -3.3258e3 -6.3849e1 -5.1942e1 +# Range 0-350 + -Vm 1.8028 -3.3766 7.0702 -2.6394 0.71910 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 74nau/ryz match + +2 H+ + 2 CrO4-2 = Cr2O7-2 + H2O + -llnl_gamma 4.0 + log_k 14.5192 + -delta_H -13.8783 kJ/mol +# deltafH -356.2 kcal/mol + -analytic 1.3749e2 6.5773e-2 -7.9472e2 -5.6525e1 -1.2441e1 +# Range 0-350 + -Vm 12.4303 22.568 -3.1161 -3.7119 2.12160 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 CH3COOH + Cu+2 = Cu(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -5.8824 + -delta_H -25.899 kJ/mol +# deltafH -222.69 kcal/mol + -analytic -2.6689e1 1.8048e-3 -1.8244e3 7.7008 6.5408e5 +# Range 0-350 + -Vm 11.8801 21.2264 -2.5925 -3.6564 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Cu+ = Cu(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -9.2139 + -delta_H -19.5476 kJ/mol +# deltafH -219.74 kcal/mol + -analytic -3.2712e2 -5.9087e-2 1.1386e4 1.2017e2 1.7777e2 +# Range 0-350 + -Vm 15.0715 29.0205 -5.6592 -3.9786 1.06910 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Cu+2 = Cu(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -9.3788 + -delta_H -53.2205 kJ/mol +# deltafH -345.32 kcal/mol + -analytic 3.9475e1 -6.2867e-3 -1.3233e4 -1.0643e1 2.1121e6 +# Range 0-350 + -Vm 20.2654 41.7019 -10.6422 -4.5029 1.3408 +# Extrapol supcrt92 +# Ref SK93 + +Cu+ + CH3COOH = CuCH3COO + H+ + -llnl_gamma 3.0 + log_k -4.4274 + -delta_H -4.19237 kJ/mol +# deltafH -99.97 kcal/mol + -analytic 6.3784 -4.5464e-4 -1.9995e3 -2.8359 2.7224e5 +# Range 0-350 + -Vm 7.3009 10.0483 1.7946 -3.1943 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Cu+2 + CH3COOH = CuCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -2.5252 + -delta_H -11.3805 kJ/mol +# deltafH -103.12 kcal/mol + -analytic -1.4930e1 5.1278e-4 -3.4874e2 4.3605 2.3504e5 +# Range 0-350 + -Vm 4.9722 4.362 4.029 -2.9592 0.56810 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Eu+3 = Eu(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -4.6912 + -delta_H -28.3257 kJ/mol +# deltafH -383.67 kcal/mol + -analytic -2.7589e1 1.5772e-3 -1.1008e3 7.9899 5.6652e5 +# Range 0-350 + -Vm 9.3029 14.9307 -0.1123 -3.3961 0.7384 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Eu+3 = Eu(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -7.9824 + -delta_H -47.3629 kJ/mol +# deltafH -504.32 kcal/mol + -analytic -3.7470e1 1.9276e-3 -1.0318e3 9.7078 7.4558e5 +# Range 0-350 + -Vm 16.6413 32.8512 -7.1605 -4.137 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Eu+3 + CH3COOH = EuCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -1.9571 + -delta_H -14.5603 kJ/mol +# deltafH -264.28 kcal/mol + -analytic -1.5090e1 1.0352e-3 -6.4435e2 4.6225 3.1649e5 +# Range 0-350 + -Vm 2.75 -1.0666 6.169 -2.7348 1.5269 +# Extrapol supcrt92 +# Ref SK93 + +HCO3- + Eu+3 = EuCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.4057 + -delta_H 90.7844 kJ/mol +# deltafH -287.9 kcal/mol # OBIGT: -311.27 kcal/mol HSS95 + -analytic 2.3548e2 5.3819e-2 -6.9908e3 -9.3137e1 -1.0915e2 +# Range 0-350 + -Vm -0.9842 -10.1779 9.7343 -2.3581 1.2465 +# Extrapol supcrt92 +# Ref HSS95 + +Eu+2 + Cl- = EuCl+ + -llnl_gamma 4.0 + log_k 0.3819 + -delta_H 8.50607 kJ/mol +# deltafH -164 kcal/mol + -analytic 6.8695e1 3.7619e-2 -1.0809e3 -3.0665e1 -1.6887e1 +# Range 0-350 + -Vm 5.1742 4.8499 3.8487 -2.9794 0.2557 +# Extrapol supcrt92 +# Ref HSS95 + +Eu+3 + Cl- = EuCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 13.9453 kJ/mol +# deltafH -181.3 kcal/mol + -analytic 7.9275e1 3.7878e-2 -1.7895e3 -3.4041e1 -2.7947e1 +# Range 0-350 + -Vm -0.3777 -8.6968 9.1514 -2.4194 1.4671 +# Extrapol supcrt92 +# Ref HSS95 + +2 Cl- + Eu+3 = EuCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 18.6857 kJ/mol +# deltafH -220.1 kcal/mol # OBIGT: -204.6 kcal/mol HSS95 + -analytic 2.1758e2 8.0336e-2 -5.5499e3 -9.0087e1 -8.6665e1 +# Range 0-350 + -Vm 9.1152 14.474 0.0641 -3.3773 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Eu+3 = EuCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 11.2926 kJ/mol +# deltafH -261.8 kcal/mol + -analytic 4.2075e2 1.2890e-1 -1.1288e4 -1.7043e2 -1.7627e2 +# Range 0-350 + -Vm 6.2132 7.3881 2.8493 -3.0843 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Eu+2 = EuCl3- + -llnl_gamma 4.0 + log_k 2.0253 + -delta_H -3.76978 kJ/mol +# deltafH -246.8 kcal/mol + -analytic 1.1546e1 6.4683e-2 3.7299e3 -1.6672e1 5.8196e1 +# Range 0-350 + -Vm 13.946 26.2721 -4.579 -3.865 0.9527 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Eu+3 = EuCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -9.90771 kJ/mol +# deltafH -306.8 kcal/mol + -analytic 4.8122e2 1.3081e-1 -1.2950e4 -1.9302e2 -2.0222e2 +# Range 0-350 + -Vm 10.9946 19.066 -1.7473 -3.5671 1.787 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Eu+2 = EuCl4-2 + -llnl_gamma 4.0 + log_k 2.8470 + -delta_H -19.9493 kJ/mol +# deltafH -290.6 kcal/mol + -analytic -1.2842e2 5.0789e-2 9.8815e3 3.3565e1 1.5423e2 +# Range 0-350 + -Vm 19.473 39.7656 -9.8784 -4.4228 2.4755 +# Extrapol supcrt92 +# Ref HSS95 + +HPO4-2 + H+ + Eu+3 = EuH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -17.0916 kJ/mol +# deltafH -457.6 kcal/mol + -analytic 1.0873e2 6.3416e-2 2.7202e2 -4.8113e1 4.2122 +# Range 0-350 + -Vm 1.4946 -4.1236 7.3517 -2.6084 1.5372 +# Extrapol supcrt92 +# Ref HSS95 + +HCO3- + Eu+3 = EuHCO3+2 + -llnl_gamma 4.5 + log_k 1.6258 + -delta_H 8.77803 kJ/mol +# deltafH -307.5 kcal/mol + -analytic 3.9266e1 3.1608e-2 -9.8731e1 -1.8875e1 -1.5524 +# Range 0-350 + -Vm 0.4928 -6.572 8.3198 -2.5072 1.286 +# Extrapol supcrt92 +# Ref HSS95 + +NO3- + Eu+3 = EuNO3+2 + -llnl_gamma 4.5 + log_k 0.8745 + -delta_H -32.0955 kJ/mol +# deltafH -201.8 kcal/mol + -analytic 1.7398e1 2.5467e-2 2.2683e3 -1.2810e1 3.5389e1 +# Range 0-350 + -Vm 1.2198 -4.7951 7.6178 -2.5807 1.6556 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Eu+3 = EuO+ + 2 H+ + -llnl_gamma 4.0 + log_k -16.337 + -delta_H 110.947 kJ/mol +# deltafH -186.5 kcal/mol # OBIGT: -177.81 kcal/mol HSS95 + -analytic 1.8876e2 3.0194e-2 -1.3836e4 -6.7770e1 -2.1595e2 +# Range 0-350 + -Vm 2.7458 -1.0743 6.1663 -2.7345 0.4322 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Eu+3 = EuO2- + 4 H+ + -llnl_gamma 4.0 + log_k -34.5066 + -delta_H 281.307 kJ/mol +# deltafH -214.1 kcal/mol # OBIGT: -219.06 kcal/mol HSS95 + -analytic 7.5244e1 3.7089e-4 -1.3587e4 -2.3859e1 -4.6713e5 +# Range 0-350 + -Vm 4.8468 4.0541 4.1548 -2.9465 1.1424 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Eu+3 = EuO2H + 3 H+ + -llnl_gamma 3.0 + log_k -25.4173 + -delta_H 222.313 kJ/mol +# deltafH -228.2 kcal/mol + -analytic 3.6754e2 5.3868e-2 -2.4034e4 -1.3272e2 -3.7514e2 +# Range 0-350 + -Vm 4.8064 3.954 4.1968 -2.9424 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Eu+3 = EuOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9075 + -delta_H 78.0065 kJ/mol +# deltafH -194.373 kcal/mol + -analytic 6.7691e1 1.2066e-2 -6.1871e3 -2.3617e1 -9.6563e1 +# Range 0-350 + -Vm 2.6569 -1.2969 6.2659 -2.7253 1.1815 +# Extrapol supcrt92 +# Ref HSS95 + +SO4-2 + Eu+3 = EuSO4+ + -llnl_gamma 4.0 + log_k 3.6430 + -delta_H 62.3416 kJ/mol +# deltafH -347.2 kcal/mol # OBIGT: -357.2 kcal/mol HSS95 + -analytic 3.0587e2 8.6208e-2 -9.0387e3 -1.2026e2 -1.4113e2 +# Range 0-350 + -Vm 1.4399 -4.2627 7.4184 -2.6027 0.779 +# Extrapol supcrt92 +# Ref HSS95 + +2 CH3COOH + Fe+2 = Fe(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.0295 + -delta_H -20.2924 kJ/mol +# deltafH -259.1 kcal/mol + -analytic -2.9862e1 1.3901e-3 -1.6908e3 8.6283 6.0125e5 +# Range 0-350 + -Vm 12.1698 21.937 -2.8791 -3.6858 -0.038 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Fe+2 + CH3COOH = FeCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.4671 + -delta_H -3.80744 kJ/mol +# deltafH -139.06 kcal/mol + -analytic -1.3781e1 9.6253e-4 -7.5310e2 4.0135 2.3416e5 +# Range 0-350 + -Vm 5.2246 4.9785 3.7863 -2.9848 0.57560 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Fe+2 + Cl- = FeCl+ + -llnl_gamma 4.0 + log_k -0.1605 + -delta_H 3.02503 kJ/mol +# deltafH -61.26 kcal/mol + -analytic 8.2435e1 3.7755e-2 -1.4765e3 -3.5918e1 -2.3064e1 +# Range 0-350 + -Vm 2.1468 -2.5367 6.7401 -2.6741 0.7003 +# Extrapol supcrt92 +# Ref SSH97 + +Fe+3 + Cl- = FeCl+2 + -llnl_gamma 4.5 + log_k -0.8108 + -delta_H 36.6421 kJ/mol +# deltafH -180.018 kJ/mol + -analytic 1.6186e2 5.9436e-2 -5.1913e3 -6.5852e1 -8.1053e1 +# Range 0-350 + -Vm -0.7164 -9.5277 9.4878 -2.3851 0.17013 # SSH97 +# Extrapol supcrt92, 64cri/cob +# Ref SSH97, WEP+82 differ by 2.7 log K at 0C, 1.2 log K at 300C + +2 Cl- + Fe+2 = FeCl2 + -llnl_gamma 3.0 + log_k -2.4541 + -delta_H 6.46846 kJ/mol +# deltafH -100.37 kcal/mol + -analytic 1.9171e2 7.8070e-2 -4.1048e3 -8.2292e1 -6.4108e1 +# Range 0-350 + -Vm 5.5057 5.665 3.5164 -3.0131 -0.038 +# Extrapol supcrt92 +# Ref SSH97 differ by 7.2 log K at 0C, 3.2 log K at 300C !! flag + +H2O + Fe+2 = FeOH+ + H+ + -llnl_gamma 4.0 + log_k -9.5 + -analytic 1.706e-1 0 -2.883e3 +# Range 0-350 + -Vm -0.2561 -8.4039 9.0457 -2.4315 0.7003 +# Extrapol supcrt92 +# Ref SSW+97, Marion+03,08 match + +H2O + Fe+3 = FeOH+2 + H+ + -llnl_gamma 4.5 + log_k -2.19 +# deltafH -0 kcal/mol + -analytic 5.300 0 -2.272e3 +# Range 0-350 + -Vm -1.1562 -10.6009 9.9077 -2.3407 1.43820 +# Extrapol supcrt92 +# Ref SSW+97, Marion+08 match + +2 CH3COOH + Gd+3 = Gd(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -4.9625 + -delta_H -22.3426 kJ/mol +# deltafH -401.74 kcal/mol + -analytic -4.3124e1 1.2995e-4 -4.3494e2 1.3677e1 5.1224e5 +# Range 0-350 + -Vm 9.4165 15.2134 -0.2342 -3.4078 0.6223 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Gd+3 = Gd(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -8.3489 + -delta_H -37.9907 kJ/mol +# deltafH -521.58 kcal/mol + -analytic -8.8296e1 -5.0939e-3 1.2268e3 2.8513e1 6.0745e5 +# Range 0-350 + -Vm 16.8116 33.2662 -7.3215 -4.1541 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Gd+3 + CH3COOH = GdCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -11.7152 kJ/mol +# deltafH -283.1 kcal/mol + -analytic -1.4118e1 1.6660e-3 -7.5206e2 4.2614 3.1187e5 +# Range 0-350 + -Vm 2.8605 -0.7945 6.0567 -2.7461 1.4477 +# Extrapol supcrt92 +# Ref SK93 + +HCO3- + Gd+3 = GdCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.479 + -delta_H 89.9476 kJ/mol +# deltafH -307.6 kcal/mol # OBIGT: -330.22 kcal/mol HSS95 + -analytic 2.3628e2 5.4100e-2 -7.0746e3 -9.3413e1 -1.1046e2 +# Range 0-350 + -Vm -0.953 -10.1036 9.7095 -2.3612 1.1729 +# Extrapol supcrt92 +# Ref HSS95 + +Gd+3 + Cl- = GdCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 14.7821 kJ/mol +# deltafH -200.6 kcal/mol + -analytic 8.0750e1 3.8524e-2 -1.8591e3 -3.4621e1 -2.9034e1 +# Range 0-350 + -Vm -0.263 -8.417 9.0425 -2.4309 1.4006 +# Extrapol supcrt92 +# Ref HSS95 + +2 Cl- + Gd+3 = GdCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 21.1961 kJ/mol +# deltafH -239 kcal/mol + -analytic 2.1754e2 8.0996e-2 -5.6121e3 -9.0067e1 -8.7635e1 +# Range 0-350 + -Vm 2.8492 -0.8272 6.0803 -2.7447 0.6305 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Gd+3 = GdCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 15.895 kJ/mol +# deltafH -280.2 kcal/mol + -analytic 4.1398e2 1.2829e-1 -1.1230e4 -1.6770e2 -1.7535e2 +# Range 0-350 + -Vm 6.3836 7.8028 2.6888 -3.1015 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Gd+3 = GdCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -1.53971 kJ/mol +# deltafH -324.3 kcal/mol + -analytic 4.7684e2 1.3157e-1 -1.3068e4 -1.9118e2 -2.0405e2 +# Range 0-350 + -Vm 11.1317 19.3995 -1.8761 -3.5809 1.631 +# Extrapol supcrt92 +# Ref HSS95 + +HPO4-2 + H+ + Gd+3 = GdH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -14.9996 kJ/mol +# deltafH -476.6 kcal/mol + -analytic 1.1058e2 6.4124e-2 1.3451e2 -4.8758e1 2.0660 +# Range 0-350 + -Vm 1.6048 -3.8632 7.2686 -2.6192 1.4574 +# Extrapol supcrt92 +# Ref HSS95 + +HCO3- + Gd+3 = GdHCO3+2 + -llnl_gamma 4.5 + log_k 1.6991 + -delta_H 10.0332 kJ/mol +# deltafH -326.7 kcal/mol + -analytic 4.1973e1 3.2521e-2 -2.3475e2 -1.9864e1 -3.6757 +# Range 0-350 + -Vm 0.6026 -6.3043 8.2153 -2.5183 1.2048 +# Extrapol supcrt92 +# Ref HSS95 + +NO3- + Gd+3 = GdNO3+2 + -llnl_gamma 4.5 + log_k 0.4347 + -delta_H -25.8195 kJ/mol +# deltafH -219.8 kcal/mol + -analytic 2.0253e1 2.6372e-2 1.8785e3 -1.3723e1 2.9306e1 +# Range 0-350 + -Vm 1.3205 -4.5535 7.5323 -2.5907 1.5475 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Gd+3 = GdO+ + 2 H+ + -llnl_gamma 4.0 + log_k -16.337 + -delta_H 113.039 kJ/mol +# deltafH -205.5 kcal/mol # OBIGT: -196.63 kcal/mol HSS95 + -analytic 2.0599e2 3.2521e-2 -1.4547e4 -7.4048e1 -2.2705e2 +# Range 0-350 + -Vm 2.8425 -0.8409 6.0801 -2.7441 0.3539 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Gd+3 = GdO2- + 4 H+ + -llnl_gamma 4.0 + log_k -34.4333 + -delta_H 283.817 kJ/mol +# deltafH -233 kcal/mol # OBIGT: -237.73 kcal/mol HSS95 + -analytic 1.2067e2 6.6276e-3 -1.5531e4 -4.0448e1 -4.3587e5 +# Range 0-350 + -Vm 5.0344 4.5111 3.9769 -2.9654 1.0495 -1 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Gd+3 = GdO2H + 3 H+ + -llnl_gamma 3.0 + log_k -25.2707 + -delta_H 224.405 kJ/mol +# deltafH -247.2 kcal/mol + -analytic 3.6324e2 4.7938e-2 -2.4275e4 -1.2988e2 -3.7889e2 +# Range 0-350 + -Vm 5.0117 4.4582 3.9917 -2.9632 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Gd+3 = GdOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9075 + -delta_H 79.9855 kJ/mol +# deltafH -213.4 kcal/mol # OBIGT: 212.9 kcal/mol HSS95 + -analytic 8.3265e1 1.4153e-2 -6.8229e3 -2.9301e1 -1.0649e2 +# Range 0-350 + -Vm 2.7389 -1.0936 6.1786 -2.7337 1.1 +# Extrapol supcrt92 +# Ref HSS95 + +SO4-2 + Gd+3 = GdSO4+ + -llnl_gamma 4.0 + log_k -3.687 + -delta_H 20.0832 kJ/mol +# deltafH -376.8 kcal/mol + -analytic 3.0783e2 8.6798e-2 -1.1246e4 -1.2109e2 -1.7557e2 + #analytic 3.18e2 7.5e-2 -1.12e4 -1.21e2 -1.76e2 +# Range 0-350 + -Vm 1.4776 -4.1705 7.3822 -2.6065 0.7287 +# Extrapol supcrt92 +# Ref HSS95 differ by 7 log K at 0C, 3.7 log K at 300C !! flag + +2 HPO4-2 + 2 H+ = H2P2O7-2 + H2O + -llnl_gamma 4.0 + log_k 12.0709 + -delta_H 19.7192 kJ/mol +# deltafH -544.6 kcal/mol + -analytic 1.4825e2 6.7021e-2 -2.8329e3 -5.9251e1 -4.4248e1 +# Range 0-350 + -Vm 9.0963 14.4299 0.076 -3.3754 2.62180 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +HPO4-2 + H+ = H2PO4- + -llnl_gamma 4.0 + log_k 7.2054 + -delta_H -4.20492 kJ/mol +# deltafH -309.82 kcal/mol + -analytic 8.2149e1 3.4077e-2 -1.0431e3 -3.2970e1 -1.6301e1 +# Range 0-350 + -Vm 6.4875 8.0594 2.5823 -3.1122 1.3003 +# Extrapol supcrt92 +# Ref SH88 + +3 H+ + 2 HPO4-2 = H3P2O7- + H2O + -llnl_gamma 4.0 + log_k 14.4165 + -delta_H 21.8112 kJ/mol +# deltafH -544.1 kcal/mol + -analytic 2.3157e2 1.0161e-1 -4.3723e3 -9.4050e1 -6.8295e1 +# Range 0-350 + -Vm 9.1292 14.5122 0.0398 -3.3788 0.8568 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 H+ + HPO4-2 = H3PO4 + -llnl_gamma 3.0 + log_k 9.3751 + -delta_H 3.74468 kJ/mol +# deltafH -307.92 kcal/mol + -analytic 1.8380e2 6.7320e-2 -3.7792e3 -7.3463e1 -5.9025e1 +# Range 0-350 + -Vm 8.2727 12.4182 0.8691 -3.2924 -0.22 +# Extrapol supcrt92 +# Ref SHS89 + +4 H+ + 2 HPO4-2 = H4P2O7 + H2O + -llnl_gamma 3.0 + log_k 15.9263 + -delta_H 29.7226 kJ/mol +# deltafH -2268.6 kJ/mol + -analytic 6.9026e2 2.4309e-1 -1.6165e4 -2.7989e2 -2.7475e2 +# Range 0-350 + -Vm 9.2975 14.9199 -0.113 -3.3957 -0.62920 +# Extrapol supcrt92, 69hel +# Ref SSW+97, WEP+82 + +3 H2O + Al+3 = Al(OH)3 + 3 H+ + -llnl_gamma 3.0 + log_k -16.4329 + -delta_H 144.704 kJ/mol +# deltafH -230.73 kcal/mol + -analytic 4.2012e1 1.9980e-2 -7.7847e3 -1.5470e1 -1.2149e2 +# Range 0-350 + -Vm 3.5338 0.8485 5.4132 -2.8140 -0.03 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel + +H+ + CN- = HCN + -llnl_gamma 3.0 + log_k 9.2359 + -delta_H -43.5136 kJ/mol +# deltafH 25.6 kcal/mol + -analytic 1.0536e1 2.3105e-2 3.3038e3 -7.7786 5.1550e1 +# Range 0-350 + -Vm 8.0083 11.7705 1.1286 -3.2655 -0.1113 +# Extrapol supcrt92 +# Ref SM93 + +H+ + Cl- = HCl + -llnl_gamma 3.0 + log_k -0.67 +# deltafH -0 kcal/mol + -analytic 4.1893e2 1.1103e-1 -1.1784e4 -1.6697e2 -1.8400e2 +# Range 0-350 + -Vm 1.2547 -4.7177 7.6043 -2.5840 -0.7 +# Extrapol supcrt92, ? +# Ref MS97, 87rua/sew match + +H+ + CrO4-2 = HCrO4- + -llnl_gamma 4.0 + log_k 6.4944 + -delta_H 2.9288 kJ/mol +# deltafH -209.9 kcal/mol + -analytic 4.4944e1 3.2740e-2 1.8400e2 -1.9722e1 2.8578 +# Range 0-350 + -Vm 8.2211 12.2925 0.9174 -3.2871 0.923 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +NO2- + H+ = HNO2 + -llnl_gamma 3.0 + log_k 3.2206 + -delta_H -14.782 kJ/mol +# deltafH -119.382 kJ/mol + -analytic 1.9653 -1.1603e-4 0 0 1.1569e5 +# Range 0-350 + -Vm 5.9151 6.659 3.1378 -3.0542 -0.1507 +# Extrapol supcrt92, 69hel +# Ref SSW+97, WEP+82 match + +NO3- + H+ = HNO3 + -llnl_gamma 3.0 + log_k -1.3025 + -delta_H 16.8155 kJ/mol +# deltafH -45.41 kcal/mol + -analytic 9.9744e1 3.4866e-2 -3.0975e3 -4.0830e1 -4.8363e1 +# Range 0-350 + -Vm 7.1623 9.7063 1.9367 -3.1802 -0.3066 +# Extrapol supcrt92 +# Ref SSW+97, SHS89 + +2 HPO4-2 + H+ = HP2O7-3 + H2O + -llnl_gamma 4.0 + log_k 5.4498 + -delta_H 23.3326 kJ/mol +# deltafH -2274.99 kJ/mol + -analytic 3.9159e2 1.5438e-1 -8.7071e3 -1.6283e2 -1.3598e2 +# Range 0-350 + -Vm 8.3302 12.5558 0.8208 -3.2980 4.647 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, WEP+82 differ by 0 log K at 0C, 4.7 log K at 300C + +SO3-2 + H+ = HSO3- + -llnl_gamma 4.0 + log_k 7.2054 + -delta_H 9.33032 kJ/mol +# deltafH -149.67 kcal/mol + -analytic 5.5899e1 3.3623e-2 -5.0120e2 -2.3040e1 -7.8373 +# Range 0-350 + -Vm 6.7014 8.5816 2.3771 -0.31338 1.1233 +# Extrapol supcrt92 +# Ref SH88 + +SO4-2 + H+ = HSO4- + -llnl_gamma 4.0 + log_k 1.9791 + -delta_H 20.5016 kJ/mol +# deltafH -212.5 kcal/mol + -analytic 4.9619e1 3.0368e-2 -1.1558e3 -2.1335e1 -1.8051e1 +# Range 0-350 + -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 # APP14 +# Extrapol supcrt92 +# Ref SH88 + +SiO2 + H2O = HSiO3- + H+ + -llnl_gamma 4.0 + log_k -9.9525 + -delta_H 25.991 kJ/mol +# deltafH -271.88 kcal/mol + -analytic 6.4211e1 -2.4872e-2 -1.2707e4 -1.4681e1 1.0853e6 +# Range 0-350 + -Vm 2.9735 -0.5158 5.9467 -2.7575 1.5511 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + K+ = K(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -10.2914 + -delta_H -1.79912 kJ/mol +# deltafH -292.9 kcal/mol + -analytic -2.3036e2 -4.6369e-2 7.0305e3 8.4997e1 1.0977e2 +# Range 0-350 + -Vm 17.8481 35.7984 -8.3193 -4.2588 0.7097 +# Extrapol supcrt92 +# Ref SK93 + +K+ + CH3COOH = KCH3COO + H+ + -llnl_gamma 3.0 + log_k -5.0211 + -delta_H 4.8116 kJ/mol +# deltafH -175.22 kcal/mol + -analytic -2.6676e-1 -3.2675e-3 -1.7143e3 -7.1907e-3 1.7726e5 +# Range 0-350 + -Vm 17.8481 35.7984 -8.3193 -4.2588 0.7097 +# Extrapol supcrt92 +# Ref SK93 + +K+ + Cl- = KCl + -llnl_gamma 3.0 + log_k -1.4946 + -delta_H 14.1963 kJ/mol +# deltafH -96.81 kcal/mol + -analytic 1.3650e2 3.8405e-2 -4.4014e3 -5.4421e1 -6.8721e1 +# Range 0-350 + -Vm 6.9932 9.297 2.0889 -3.1633 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + K+ + H+ = KHSO4 + -llnl_gamma 3.0 + log_k 0.8136 + -delta_H 29.8319 kJ/mol +# deltafH -270.54 kcal/mol + -analytic 1.2620e2 5.7349e-2 -3.3670e3 -5.3003e1 -5.2576e1 +# Range 0-350 + -Vm 9.1226 14.4964 0.0453 -3.3782 -0.001 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + K+ = KSO4- + -llnl_gamma 4.0 + log_k 0.8796 + -delta_H 2.88696 kJ/mol +# deltafH -276.98 kcal/mol + -analytic 9.9073e1 3.7817e-2 -2.1628e3 -4.1297e1 -3.3779e1 +# Range 0-350 + -Vm 6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + Li+ = Li(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -9.2674 + -delta_H -24.7609 kJ/mol +# deltafH -304.67 kcal/mol + -analytic -3.3702e2 -6.0849e-2 1.1952e4 1.2359e2 1.8659e2 +# Range 0-350 + -Vm 16.3412 32.1211 -6.8785 -4.1068 1.2422 +# Extrapol supcrt92 +# Ref SK93 + +Li+ + CH3COOH = LiCH3COO + H+ + -llnl_gamma 3.0 + log_k -4.4589 + -delta_H -6.64419 kJ/mol +# deltafH -184.24 kcal/mol + -analytic -3.8391 -7.3938e-4 -1.0829e3 3.4134e-1 2.1318e5 +# Range 0-350 + -Vm 8.388 12.6976 0.7639 -3.3038 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Li+ + Cl- = LiCl + -llnl_gamma 3.0 + log_k -1.5115 + -delta_H 3.36812 kJ/mol +# deltafH -105.68 kcal/mol + -analytic 1.2484e2 4.1941e-2 -3.2439e3 -5.1708e1 -5.0655e1 +# Range 0-350 + -Vm 5.5837 5.8554 3.4416 -3.021 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + Mg+2 = Mg(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.473 + -delta_H -23.8195 kJ/mol +# deltafH -349.26 kcal/mol + -analytic -4.3954e1 -3.1842e-4 -1.2033e3 1.3556e1 6.3058e5 +# Range 0-350 + -Vm 12.3982 22.4898 -3.0853 -3.7086 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Mg+2 + CH3COOH = MgCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.4781 + -delta_H -8.42239 kJ/mol +# deltafH -229.48 kcal/mol + -analytic -2.3548e1 -1.6071e-3 -4.2228e2 7.7009 2.5981e5 +# Range 0-350 + -Vm 5.4981 5.6424 3.5341 -3.0122 0.7483 +# Extrapol supcrt92 +# Ref SK93 + +Mg+2 + Cl- = MgCl+ + -llnl_gamma 4.0 + log_k -0.1349 + -delta_H -0.58576 kJ/mol +# deltafH -151.44 kcal/mol + -analytic 4.3363e1 3.2858e-2 1.1878e2 -2.1688e1 1.8403 +# Range 0-350 + -Vm 2.223 -2.3505 6.6669 -2.6818 0.84490 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + Mg+2 = MgSO4 + -llnl_gamma 3.0 + log_k 2.4117 + -delta_H 19.6051 kJ/mol +# deltafH -1355.96 kJ/mol + -analytic 1.7994e2 6.4715e-2 -4.7314e3 -7.3123e1 -8.0408e1 +# Range 0-350 + -Vm 2.4 -0.97 6.1 -2.74 # APP14 +# Extrapol supcrt92, 69hel +# Ref MS97, 82mar/smi match + +2 CH3COOH + Mn+2 = Mn(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.4547 + -delta_H -11.4893 kJ/mol +# deltafH -287.67 kcal/mol + -analytic -9.0558e-1 5.9656e-3 -4.3531e3 -1.1063 8.0323e5 +# Range 0-350 + -Vm 13.1542 24.3405 -3.8236 -3.7851 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Mn+2 = Mn(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -11.8747 + -delta_H -30.3591 kJ/mol +# deltafH -408.28 kcal/mol + -analytic -3.8531 -9.9140e-3 -1.2065e4 5.1424 2.0175e6 +# Range 0-350 + -Vm 21.6217 45.0124 -11.9409 -4.6397 1.15360 +# Extrapol supcrt92 +# Ref SK93 + +Mn+2 + CH3COOH = MnCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.5404 + -delta_H -3.07942 kJ/mol +# deltafH -169.56 kcal/mol + -analytic -1.4061e1 1.8149e-3 -8.6438e2 4.0354 2.5831e5 +# Range 0-350 + -Vm 6.0776 7.057 2.9786 -3.0706 0.4555 +# Extrapol supcrt92 +# Ref SK93 + +Mn+2 + Cl- = MnCl+ + -llnl_gamma 4.0 + log_k 0.3013 + -delta_H 18.3134 kJ/mol +# deltafH -88.28 kcal/mol + -analytic 8.7072e1 4.0361e-2 -2.1786e3 -3.6966e1 -3.4022e1 +# Range 0-350 + -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +1.5 H2O + 1.25 O2 + Mn+2 = MnO4- + 3 H+ + -llnl_gamma 3.5 + log_k -20.2963 + -delta_H 123.112 kJ/mol +# deltafH -129.4 kcal/mol + -analytic 1.8544e1 -1.7618e-2 -6.7332e3 -3.3193 -2.4924e5 +# Range 0-350 + -Vm 7.8248 11.3277 1.2912 -3.2472 0.9248 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +SO4-2 + Mn+2 = MnSO4 + -llnl_gamma 3.0 + log_k 2.3529 + -delta_H 14.1168 kJ/mol +# deltafH -266.75 kcal/mol + -analytic 2.9448e2 8.5294e-2 -8.1366e3 -1.1729e2 -1.2705e2 +# Range 0-350 + -Vm -1.31 -1.83 62.3 -2.7 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + NH3 = NH4(CH3COO)2- + H+ + -llnl_gamma 4.0 + log_k -0.1928 + -delta_H -56.735 kJ/mol +# deltafH -265.2 kcal/mol + -analytic 3.7137e1 -1.2242e-2 -8.4764e3 -8.4308 1.3883e6 +# Range 0-350 + -Vm 19.3685 39.509 -9.7736 -4.4122 0.6495 +# Extrapol supcrt92 +# Ref SK93 + +NH3 + H+ = NH4+ + -llnl_gamma 2.5 + log_k 9.2410 + -delta_H -51.9234 kJ/mol +# deltafH -31.85 kcal/mol + -analytic -1.4527e1 -5.0518e-3 3.0447e3 6.0865 4.7515e1 +# Range 0-350 + -Vm 3.8763 2.3448 8.5605 -2.8759 0.1502 +# Extrapol supcrt92 +# Ref SH88 + +NH3 + CH3COOH = NH4CH3COO + -llnl_gamma 3.0 + log_k 4.6964 + -delta_H -48.911 kJ/mol +# deltafH -147.23 kcal/mol + -analytic 1.4104e1 -4.3664e-3 -1.0746e3 -3.6999 4.1428e5 +# Range 0-350 + -Vm 11.2849 19.7719 -2.0187 -3.5963 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Na+ = Na(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -9.9989 + -delta_H -11.5771 kJ/mol +# deltafH -292.4 kcal/mol + -analytic -2.9232e2 -5.5708e-2 9.6601e3 1.0772e2 1.5082e2 +# Range 0-350 + -Vm 16.2062 31.7884 -6.7416 -4.0930 0.9633 +# Extrapol supcrt92 +# Ref SK93 + +Na+ + CH3COOH = NaCH3COO + H+ + -llnl_gamma 3.0 + log_k -4.8606 + -delta_H -0.029288 kJ/mol +# deltafH -173.54 kcal/mol + -analytic 6.4833 -1.8739e-3 -2.0902e3 -2.6121 2.3990e5 +# Range 0-350 + -Vm 8.3514 12.6125 0.7884 -3.3003 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Na+ + Cl- = NaCl + -llnl_gamma 3.0 + log_k -0.777 + -delta_H 5.21326 kJ/mol +# deltafH -96.12 kcal/mol + -analytic 1.1398e2 3.6386e-2 -3.0847e3 -4.6571e1 -4.8167e1 +# Range 0-350 + -Vm 5.0364 4.5189 3.9669 -2.9658 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +SiO2 + Na+ + H2O = NaHSiO3 + H+ + -llnl_gamma 3.0 + log_k -8.304 + -delta_H 11.6524 kJ/mol +# deltafH -332.74 kcal/mol + -analytic 3.6045e1 -9.0411e-3 -6.6605e3 -1.0447e1 5.8415e5 +# Range 0-350 + -Vm 3.4928 0.75 5.4483 -2.8100 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +Na+ + H2O = NaOH + H+ + -llnl_gamma 3.0 + log_k -14.7948 + -delta_H 53.6514 kJ/mol +# deltafH -112.927 kcal/mol + -analytic 8.7326e1 2.3555e-2 -5.4770e3 -3.6678e1 -8.5489e1 +# Range 0-350 + -Vm 2.2338 -2.3287 6.6683 -2.6826 -0.03 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel match + +2 CH3COOH + Ni+2 = Ni(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.1908 + -delta_H -25.8571 kJ/mol +# deltafH -251.28 kcal/mol + -analytic -2.9660e1 1.0643e-3 -1.0060e3 7.9358 5.2562e5 +# Range 0-350 + -Vm 11.1327 19.4031 -1.8801 -3.5810 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Ni+2 = Ni(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -11.3543 + -delta_H -53.6807 kJ/mol +# deltafH -374.03 kcal/mol + -analytic 5.0850e1 -8.2435e-3 -1.3049e4 -1.5410e1 1.9704e6 +# Range 0-350 + -Vm 19.5212 39.8827 -9.9226 -4.4277 0.1603 +# Extrapol supcrt92 +# Ref SK93 + +Ni+2 + CH3COOH = NiCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.3278 + -delta_H -10.2508 kJ/mol +# deltafH -131.45 kcal/mol + -analytic -3.3110 1.6895e-3 -1.0556e3 2.7168e-2 2.6350e5 +# Range 0-350 + -Vm 4.3556 2.8512 4.6343 -2.8968 0.7287 +# Extrapol supcrt92 +# Ref SK93 + +Ni+2 + Cl- = NiCl+ + -llnl_gamma 4.0 + log_k -0.9962 + -delta_H 5.99567 kJ/mol +# deltafH -51.4 kcal/mol + -analytic 9.5370e1 3.8521e-2 -2.1746e3 -4.0629e1 -3.3961e1 +# Range 0-350 + -Vm 1.1319 -5.0147 7.714 -2.5716 0.8111 +# Extrapol supcrt92 +# Ref SSH97 + +H2O = OH- + H+ + -llnl_gamma 3.5 + log_k -13.9951 + -delta_H 55.8146 kJ/mol +# deltafH -54.977 kcal/mol + -analytic -6.7506e1 -3.0619e-2 -1.9901e3 2.8004e1 -3.1033e1 +# Range 0-350 + -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SH88 + +2 HPO4-2 = P2O7-4 + H2O + -llnl_gamma 4.0 + log_k -3.7463 + -delta_H 27.2256 kJ/mol +# deltafH -2271.1 kJ/mol + -analytic 4.0885e2 1.3243e-1 -1.1373e4 -1.6727e2 -1.7758e2 +# Range 0-350 + -Vm 7.0687 9.4773 2.0273 -3.1707 6.9069 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, WEP+82 differ by 0.1 log K at 0C, 7 log K at 350C !! flag + +HPO4-2 = PO4-3 + H+ + -llnl_gamma 4.0 + log_k -12.3218 + -delta_H 14.7068 kJ/mol +# deltafH -305.3 kcal/mol + -analytic -7.6170e1 -3.3574e-2 1.3405e2 2.9658e1 2.1140 +# Range 0-350 + -Vm -0.5258 -9.0576 9.2927 -2.4045 5.61140 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 H+ + 2 SO3-2 = S2O5-2 + H2O + -llnl_gamma 4.0 + log_k 9.5934 +# deltafH -0 kcal/mol + -analytic 0.12262e3 0.62883e-1 -0.18005e4 -0.50798e2 -0.28132e2 +# Range 0-350 + -Vm 7.3618 10.1945 1.7414 -3.2003 2.8343 # SSW+97 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 H+ + SO3-2 = SO2 + H2O + -llnl_gamma 3.0 + log_k 9.0656 + -delta_H 26.7316 kJ/mol +# deltafH -77.194 kcal/mol + -analytic 9.4048e1 6.2127e-2 -1.1072e3 -4.0310e1 -1.7305e1 +# Range 0-350 + -Vm 6.9502 9.189 2.1383 -3.1589 -0.0559 +# Extrapol supcrt92 +# Ref SHS89 + +2 CH3COOH + Sc+3 = Sc(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -3.7237 + -delta_H -43.1789 kJ/mol +# deltafH -389.32 kcal/mol + -analytic -4.1862e1 -3.9443e-5 2.1444e2 1.2616e1 5.5442e5 +# Range 0-350 + -Vm 9.2794 14.8737 -0.0899 -3.3938 0.9706 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Sc+3 = Sc(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -6.6777 + -delta_H -70.0402 kJ/mol +# deltafH -511.84 kcal/mol + -analytic -5.2525e1 1.6181e-3 7.5022e2 1.3988e1 7.3540e5 +# Range 0-350 + -Vm 16.5277 32.5748 -7.0539 -4.1255 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Sc+3 + CH3COOH = ScCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -1.4294 + -delta_H -21.7568 kJ/mol +# deltafH -268.1 kcal/mol + -analytic -2.3400e1 1.3144e-4 1.1125e2 7.3527 3.0025e5 +# Range 0-350 + -Vm 2.7175 -1.1437 6.1937 -2.7316 1.7013 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Sm+3 = Sm(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -4.7132 + -delta_H -25.5224 kJ/mol +# deltafH -403.5 kcal/mol + -analytic -1.4192e1 2.1732e-3 -1.0267e3 2.9516 4.4389e5 +# Range 0-350 + -Vm 9.159 14.5839 0.0138 -3.3818 0.6644 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Sm+3 = Sm(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -7.8798 + -delta_H -43.5554 kJ/mol +# deltafH -523.91 kcal/mol + -analytic -2.0765e1 1.1047e-3 -5.1181e2 3.4797 5.0618e5 +# Range 0-350 + -Vm 16.5088 32.5307 -7.0412 -4.1237 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Sm+3 + CH3COOH = SmCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -1.9205 + -delta_H -13.598 kJ/mol +# deltafH -284.55 kcal/mol + -analytic -1.1734e1 1.0889e-3 -5.1061e2 3.3317 2.6395e5 +# Range 0-350 + -Vm 2.6264 -1.3667 6.2827 -2.7224 1.4769 +# Extrapol supcrt92 +# Ref SK93 + +Sm+3 + HCO3- = SmCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.479 + -delta_H 89.1108 kJ/mol +# deltafH -308.8 kcal/mol # OBIGT: -331.34 kcal/mol HSS95 + -analytic 2.3486e2 5.3703e-2 -7.0193e3 -9.2863e1 -1.0960e2 +# Range 0-350 + -Vm -1.0455 -10.3293 9.798 -2.3519 1.1907 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + Cl- = SmCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 14.3637 kJ/mol +# deltafH -201.7 kcal/mol + -analytic 9.4972e1 3.9428e-2 -2.4198e3 -3.9718e1 -3.7787e1 +# Range 0-350 + -Vm -0.5006 -8.9988 9.2743 -2.4069 1.4192 +# Extrapol supcrt92 +# Ref HSS95 + +2 Cl- + Sm+3 = SmCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 19.9409 kJ/mol +# deltafH -240.3 kcal/mol + -analytic 2.5872e2 8.4154e-2 -7.2061e3 -1.0493e2 -1.1252e2 +# Range 0-350 + -Vm 2.5888 -1.4617 6.3276 -2.7185 0.6644 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Sm+3 = SmCl3 + -llnl_gamma 3.0 + log_k -0.3936 + -delta_H 13.803 kJ/mol +# deltafH -281.7 kcal/mol + -analytic 4.9535e2 1.3520e-1 -1.4325e4 -1.9720e2 -2.2367e2 +# Range 0-350 + -Vm 6.0808 7.0673 2.9692 -3.0711 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Sm+3 = SmCl4- + -llnl_gamma 4.0 + log_k -0.818 + -delta_H -5.30531 kJ/mol +# deltafH -326.2 kcal/mol + -analytic 6.0562e2 1.4212e-1 -1.7982e4 -2.3782e2 -2.8077e2 +# Range 0-350 + -Vm 10.8148 18.6261 -1.5732 -3.5489 1.6917 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + HPO4-2 + H+ = SmH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -15.8364 kJ/mol +# deltafH -477.8 kcal/mol + -analytic 1.2451e2 6.4959e-2 -3.9576e2 -5.3772e1 -6.2124 +# Range 0-350 + -Vm 1.3708 -4.4295 7.4801 -2.5958 1.4867 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + HCO3- = SmHCO3+2 + -llnl_gamma 4.5 + log_k 1.7724 + -delta_H 9.19643 kJ/mol +# deltafH -327.9 kcal/mol + -analytic 5.5520e1 3.3265e-2 -7.3142e2 -2.4727e1 -1.1430e1 +# Range 0-350 + -Vm 0.3694 -6.8727 8.4365 -2.4948 1.2366 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + NO3- = SmNO3+2 + -llnl_gamma 4.5 + log_k 0.8012 + -delta_H -29.1667 kJ/mol +# deltafH -221.6 kcal/mol + -analytic 3.3782e1 2.7125e-2 1.5091e3 -1.8632e1 2.3537e1 +# Range 0-350 + -Vm 1.0908 -5.1124 7.7478 -2.5676 1.5897 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + H2O = SmO+ + 2 H+ + -llnl_gamma 4.0 + log_k -16.4837 + -delta_H 113.039 kJ/mol +# deltafH -206.5 kcal/mol # OBIGT: -197.63 kcal/mol HSS95 + -analytic 1.8554e2 3.0198e-2 -1.3791e4 -6.6588e1 -2.1526e2 +# Range 0-350 + -Vm 2.8115 -0.9157 6.1076 -2.741 0.3837 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Sm+3 = SmO2- + 4 H+ + -llnl_gamma 4.0 + log_k -35.0197 + -delta_H 285.909 kJ/mol +# deltafH -233.5 kcal/mol # OBIGT: -238.22 kcal/mol HSS95 + -analytic 1.3508e1 -8.3384e-3 -1.0325e4 -1.5506 -6.7392e5 +# Range 0-350 + -Vm 4.9642 4.3393 4.0456 -2.9583 1.0848 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Sm+3 = SmO2H + 3 H+ + -llnl_gamma 3.0 + log_k -25.9304 + -delta_H 226.497 kJ/mol +# deltafH -247.7 kcal/mol + -analytic 3.6882e2 5.3761e-2 -2.4317e4 -1.3305e2 -3.7956e2 +# Range 0-350 + -Vm 4.9296 4.2552 4.0768 -2.9548 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + H2O = SmOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9808 + -delta_H 79.1487 kJ/mol +# deltafH -214.6 kcal/mol # OBIGT: -213.97 kcal/mol HSS95 + -analytic 6.3793e1 1.1977e-2 -6.0852e3 -2.2198e1 -9.4972e1 +# Range 0-350 + -Vm 2.7076 -1.1676 6.2027 -2.7306 1.1289 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + SO4-2 = SmSO4+ + -llnl_gamma 4.0 + log_k 3.6430 + -delta_H 20.0832 kJ/mol +# deltafH -377.8 kcal/mol + -analytic 3.0597e2 8.6258e-2 -9.0231e3 -1.2032e2 -1.4089e2 +# Range 0-350 + -Vm -1.3885 -4.3882 7.4678 -2.5975 0.7483 +# Extrapol supcrt92 +# Ref HSS95 + +UO2+2 + H2O = UO2OH+ + H+ + -llnl_gamma 4.0 + log_k -5.2073 + -delta_H 43.1813 kJ/mol +# deltafH -1261.66 kJ/mol + -analytic 3.4387e1 6.0811e-3 -3.3068e3 -1.2252e1 -5.1609e1 +# Range 0-350 + -Vm 4.764 3.8529 4.2318 -2.9382 0.4925 # SSB97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +2 CH3COOH + Zn+2 = Zn(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -6.062 + -delta_H -11.0458 kJ/mol +# deltafH -271.5 kcal/mol + -analytic -2.2038e1 2.6133e-3 -2.7652e3 6.8501 6.7086e5 +# Range 0-350 + -Vm 11.7443 20.8978 -2.4707 -3.6429 -0.038 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +3 CH3COOH + Zn+2 = Zn(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -10.0715 + -delta_H 25.355 kJ/mol +# deltafH -378.9 kcal/mol + -analytic 3.5104e1 -6.1568e-3 -1.3379e4 -8.7697 2.0670e6 +# Range 0-350 + -Vm 20.0332 41.1373 -10.4257 -4.4796 1.2513 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Zn+2 + CH3COOH = ZnCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.1519 + -delta_H -9.87424 kJ/mol +# deltafH -155.12 kcal/mol + -analytic -7.9367 2.8564e-3 -1.4514e3 2.5010 2.3343e5 +# Range 0-350 + -Vm 4.8484 4.06 4.1473 -2.9468 0.41 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Zn+2 + Cl- = ZnCl+ + -llnl_gamma 4.0 + log_k 0.1986 + -delta_H 43.317 kJ/mol +# deltafH -66.24 kcal/mol + -analytic 1.1235e2 4.4461e-2 -4.1662e3 -4.5023e1 -6.5042e1 +# Range 0-350 + -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +2 Cl- + Zn+2 = ZnCl2 + -llnl_gamma 3.0 + log_k 0.2507 + -delta_H 31.1541 kJ/mol +# deltafH -109.08 kcal/mol + -analytic 1.7824e2 7.5733e-2 -4.6251e3 -7.4770e1 -7.2224e1 +# Range 0-350 + -Vm -10.1 4.57 241 -2.97 -1e-3 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +3 Cl- + Zn+2 = ZnCl3- + -llnl_gamma 4.0 + log_k -0.0198 + -delta_H 22.5894 kJ/mol +# deltafH -151.06 kcal/mol + -analytic 1.3889e2 7.4712e-2 -2.1527e3 -6.2200e1 -3.3633e1 +# Range 0-350 + -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +4 Cl- + Zn+2 = ZnCl4-2 + -llnl_gamma 4.0 + log_k 0.8605 + -delta_H 4.98733 kJ/mol +# deltafH -195.2 kcal/mol + -analytic 8.4294e1 7.0021e-2 3.9150e2 -4.2664e1 6.0834 +# Range 0-300 + -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97? + +Zn+2 + H2O = ZnOH+ + H+ + -llnl_gamma 4.0 + log_k -8.96 +# deltafH -0 kcal/mol + -analytic -7.8600e-1 -2.9499e-4 -2.8673e3 6.1892e-1 -4.2576e1 +# Range 25-300 + -Vm 1.1499 -4.9677 7.6896 -2.5735 0.326 +# Extrapol supcrt92, ? +# Ref SSW+97, 87bou/bar differ by 0.8 log K at 0C, 2.7 log K at 300C + +Zn+2 + SO4-2 = ZnSO4 + -llnl_gamma 3.0 + log_k 2.3062 + -delta_H 15.277 kJ/mol +# deltafH -1047.71 kJ/mol + -analytic 1.3640e2 5.1256e-2 -3.4422e3 -5.5695e1 -5.8501e1 +# Range 0-200 + -Vm 2.51 0 18.8 # APP14 +# Extrapol 69hel +# Ref WEP+82 + +#--------------------------- +# carbfix.dat additions and changes +#--------------------------- + +HS- + H+ = H2S + -llnl_gamma 3.0 + log_k 6.97791 # SS97 + -analytic -782.43945 -0.361261 20565.7315 328.67496 0 1.6722e-4 # SS97 + -Vm 7.81 2.96 -0.46 # phreeqc.dat + +2 H2O + Al+3 = Al(OH)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -10.5945 # llnl.dat + -analytic 4.4036e+001 2.0168e-002 -5.5455e+003 -1.6987e+001 -8.6545e+001 # llnl.dat + -Vm 2.1705 -2.4811 6.7241 -2.6763 0.95700 0 0 0 0 0 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Al+3 + SiO2 + 2 H2O = AlH3SiO4+2 + H+ + -llnl_gamma 4.5 + log_k -2.38 # P+96 + -analytic 5.241793953846094 0.005624769230769303 -2772.442855034987 0 0 0 # P+96 + -Vm 0.16 -7.23 8.61 -2.4800 0.88000 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +SO4-2 + Al+3 = AlSO4+ + -llnl_gamma 4.0 + log_k 3.17527 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -6034.286233487146 -2.009118445366823 225586.09598339273 2388.3098402377414 -8.473342720127227e6 0.000736431615071334 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 1.833 -3.3057 7.0494 -2.6423 2.4143 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +4 H2O + Na+ + Al+3 = NaAl(OH)4 + 4 H+ + -llnl_gamma 3.0 + log_k -22.9 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -319.6003434647659 -0.1452549158200939 2048.487394301387 134.79387929123214 -579779.0987586592 0.00006885771169878286 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 9.1267 14.3411 0.1121 -3.3719 0 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Mg+2 + CO3-2 = MgCO3 + -llnl_gamma 3.0 + log_k 3.01 # SBS14 + -analytic 5.5093 -0.00017143 -734.208 0 0 0 # SBS14 + -Vm -0.7355 -9.5745 9.5062 -2.3831 -0.038 # SSH97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Mg+2 + HCO3- = MgHCO3+ + -llnl_gamma 4.0 + log_k 1.10 # SBS14 + -analytic -8.8935 0.01694 1474.786 0 0 0 # SBS14 + -Vm 3.271 0.206 5.669 -2.7880 0.59900 # SK95 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Na+ + CO3-2 = NaCO3- + -llnl_gamma 4.0 + log_k 1.01 # SBS13 + -analytic 4.1659 0 -941.150 0 0 0 # SBS13 + -Vm 7.642732 2.993503 2.328077 -2.902751 1.507948 # DEW17 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Na+ + HCO3- = NaHCO3 + -llnl_gamma 3.0 + log_k -0.18 # SBS13 + -analytic 1.8528 0 -606.240 0 0 0 # SBS13 + -Vm 0.431 # APP14 + +HCO3- + Ca+2 = CaHCO3+ + -llnl_gamma 4.0 + log_k 1.0467 # llnl.dat + -analytic 5.5985e+001 3.4639e-002 -3.6972e+002 -2.5864e+001 -5.7859e+000 # llnl.dat + -Vm 3.706 1.267 5.252 -2.8310 0.30800 # SK95 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Na+ + SO4-2 = NaSO4- + -llnl_gamma 4.0 + log_k 0.702779 # MS97 + CHNOSZ/OBIGT/SUPCRTBL - D08 + -analytic -1515.4130255698833 -0.5496881710640973 53009.74446438346 607.5403646933713 -1.7958467164664706e6 0.00021478523226344507 # MS97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 1e-5 16.4 -0.0678 -1.05 4.14 0 6.86 0 0.0242 0.53 # APP14 + +Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -5.6502 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -311.3248470052558 -0.1252808696431922 9665.364708433648 127.49811415837463 -849396.8730633351 0.00005263379396466626 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm -3.7118 -16.8408 12.3595 -2.0827 0.7191 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ + -llnl_gamma 3.0 + log_k -12.0185 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -741.3725966104283 -0.26505708328056 26205.378230673232 296.5340355414264 -1.972081032472368e6 0.00010032479998977653 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 2.7401 -1.0905 6.1776 -2.7338 -0.03 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ + -llnl_gamma 4.0 + log_k -21.6225 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic 1533.5014901840032 0.45075510400897445 -69859.23735739749 -593.4694075764281 2.3641904800567343e6 -0.00014964010950998835 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 2.3837 -1.9602 6.5182 -2.6979 1.4662 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +2 H2O + Fe+2 = Fe(OH)2 + 2 H+ + -llnl_gamma 3.0 + log_k -20.4049 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -325.1339790725869 -0.1345716716871417 5315.653600095374 132.16984714439332 -459607.68923879805 0.000057906348553908315 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm -0.5029 -9.0053 9.2791 -2.4066 -0.03 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +3 H2O + Fe+2 = Fe(OH)3- + 3 H+ + -llnl_gamma 4.0 + log_k -29.208 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic 1906.044327275795 0.5662477247894362 -88119.68431429783 -741.1535184277503 3.7592690582787376e6 -0.0001898657106678743 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 0.6272 -6.244 8.1905 -2.5208 1.8564 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +H+ + ClO- = HClO + -llnl_gamma 3.0 + log_k 7.55236 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2041.6086043936152 -0.6683042462929405 80422.12116400951 805.7772200117705 -3.2667035060825506e6 0.00024280864184851264 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 5.5927 5.8751 3.4387 -3.0218 -0.1734 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +H+ + ClO2- = HClO2 + -llnl_gamma 3.0 + log_k 1.98189 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2249.8186120868168 -0.7355468012526403 86690.01133768198 887.6588357902062 -3.5397309172713878e6 0.00026672471518723433 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 7.6706 10.9455 1.4527 -3.2314 -0.3415 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +H+ + S2O3-- = HS2O3- + -llnl_gamma 4.0 + log_k 1.68836 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -1611.0948316547294 -0.5495686401519247 59194.43018784251 640.1240524484979 -2.166923306383505e6 0.00020844502892650532 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 6.1964 7.351 2.8549 -3.0828 1.1676 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +K+ + H2O = KOH + H+ + -llnl_gamma 3.0 + log_k -14.4386 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -477.55011247018905 -0.1442523288404146 18222.588641689916 183.69951482387626 -1.2139398662316576e6 0.0000461802984447927 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 3.7938 1.4839 5.1619 -2.8402 -0.03 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + + + +#--------------------------- +# 66 other aqueous species +#--------------------------- +H2O + Ba+2 + B(OH)3 = BaB(OH)4+ + H+ + -llnl_gamma 4.0 + log_k -7.8012 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaB(OH)4+ +# Enthalpy of formation: -0 kcal/mol + + HCO3- + Ba+2 = BaCO3 + H+ + -llnl_gamma 3.0 + log_k -7.6834 + -delta_H 31.5808 kJ/mol # Calculated enthalpy of reaction BaCO3 +# Enthalpy of formation: -285.85 kcal/mol + -analytic 2.1878e+002 5.2368e-002 -8.2472e+003 -8.6644e+001 -1.2875e+002 +# -Range: 0-300 + + Cl- + Ba+2 = BaCl+ + -llnl_gamma 4.0 + log_k -0.4977 + -delta_H 11.142 kJ/mol # Calculated enthalpy of reaction BaCl+ +# Enthalpy of formation: -165.77 kcal/mol + -analytic 1.1016e+002 4.2325e-002 -2.8039e+003 -4.6010e+001 -4.3785e+001 +# -Range: 0-300 + + F- + Ba+2 = BaF+ + -llnl_gamma 4.0 + log_k -0.1833 + -delta_H 8.95376 kJ/mol # Calculated enthalpy of reaction BaF+ +# Enthalpy of formation: -206.51 kcal/mol + -analytic 1.0349e+002 4.0336e-002 -2.5195e+003 -4.3334e+001 -3.9346e+001 +# -Range: 0-300 + + NO3- + Ba+2 = BaNO3+ + -llnl_gamma 4.0 + log_k +0.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaNO3+ +# Enthalpy of formation: -0 kcal/mol + + H2O + Ba+2 = BaOH+ + H+ + -llnl_gamma 4.0 + log_k -13.47 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaOH+ +# Enthalpy of formation: -0 kcal/mol + + +Ce+3 + 0.5 H2O = Ce+2 + H+ +0.25 O2 + -llnl_gamma 4.5 + log_k -83.6754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+2 +# Enthalpy of formation: -0 kcal/mol + +H+ + Ce+3 + 0.25 O2 = Ce+4 +0.5 H2O + -llnl_gamma 5.5 + log_k -7.9154 + -delta_H 0 # Not possible to ca + +2.0 HCO3- + Ce+3 = Ce(CO3)2- +2.0 H+ + -llnl_gamma 4.0 + log_k -8.1576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0 HPO4-2 + Ce+3 = Ce(HPO4)2- + -llnl_gamma 4.0 + log_k +8.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0 H2O + Ce+4 = Ce(OH)2+2 +2.0 H+ + -llnl_gamma 4.5 + log_k +2.0098 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)2+2 +# Enthalpy of formation: -0 kcal/mol + +2.0 HPO4-2 + Ce+3 = Ce(PO4)2-3 +2.0 H+ + -llnl_gamma 4.0 + log_k -6.1437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0 H2O + 2.0 Ce+4 = Ce2(OH)2+6 +2.0 H+ + -llnl_gamma 6.0 + log_k +3.0098 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(OH)2+6 +# Enthalpy of formation: -0 kcal/mol + +5.0 H2O + 3.0 Ce+3 = Ce3(OH)5+4 +5.0 H+ + -llnl_gamma 5.5 + log_k -33.4754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(OH)5+4 +# Enthalpy of formation: -0 kcal/mol + +HCO3- + Ce+3 = CeCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.9284 + -delta_H 93.345 kJ/mol # Calculated enthalpy of reaction CeCO3+ +# Enthalpy of formation: -309.988 kcal/mol + -analytic 2.3292e+002 5.3153e-002 -7.1180e+003 -9.2061e+001 -1.1114e+002 +# -Range: 0-300 + +Cl- + Ce+3 = CeCl+2 + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction CeCl+2 +# Enthalpy of formation: -203.8 kcal/mol + -analytic 8.3534e+001 3.8166e-002 -2.0058e+003 -3.5504e+001 -3.1324e+001 +# -Range: 0-300 + +2.0 Cl- + Ce+3 = CeCl2+ + -llnl_gamma 4.0 + log_k +0.0308 + -delta_H 20.7777 kJ/mol # Calculated enthalpy of reaction CeCl2+ +# Enthalpy of formation: -242.3 kcal/mol + -analytic 2.3011e+002 8.1428e-002 -6.1292e+003 -9.4468e+001 -9.5708e+001 +# -Range: 0-300 + +3.0 Cl- + Ce+3 = CeCl3 + -llnl_gamma 3.0 + log_k -0.3936 + -delta_H 15.4766 kJ/mol # Calculated enthalpy of reaction CeCl3 +# Enthalpy of formation: -283.5 kcal/mol + -analytic 4.4073e+002 1.2994e-001 -1.2308e+004 -1.7722e+002 -1.9218e+002 +# -Range: 0-300 + +4.0 Cl- + Ce+3 = CeCl4- + -llnl_gamma 4.0 + log_k -0.7447 + -delta_H -1.95811 kJ/mol # Calculated enthalpy of reaction CeCl4- +# Enthalpy of formation: -327.6 kcal/mol + -analytic 5.2230e+002 1.3490e-001 -1.4859e+004 -2.0747e+002 -2.3201e+002 +# -Range: 0-300 + +ClO4- + Ce+3 = CeClO4+2 + -llnl_gamma 4.5 + log_k +1.9102 + -delta_H -49.0197 kJ/mol # Calculated enthalpy of reaction CeClO4+2 +# Enthalpy of formation: -210.026 kcal/mol + -analytic -1.3609e+001 1.8115e-002 3.9869e+003 -1.3033e+000 6.2215e+001 +# -Range: 0-300 + +F- + Ce+3 = CeF+2 + -llnl_gamma 4.5 + log_k +4.2221 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction CeF+2 +# Enthalpy of formation: -242 kcal/mol + -analytic 1.0303e+002 4.1730e-002 -2.8424e+003 -4.1094e+001 -4.4383e+001 +# -Range: 0-300 + +2.0 F- + Ce+3 = CeF2+ + -llnl_gamma 4.0 + log_k +7.2714 + -delta_H 15.0624 kJ/mol # Calculated enthalpy of reaction CeF2+ +# Enthalpy of formation: -324.1 kcal/mol + -analytic 2.5063e+002 8.5224e-002 -6.2219e+003 -1.0017e+002 -9.7160e+001 +# -Range: 0-300 + +3.0 F- + Ce+3 = CeF3 + -llnl_gamma 3.0 + log_k +9.5144 + -delta_H -6.0668 kJ/mol # Calculated enthalpy of reaction CeF3 +# Enthalpy of formation: -409.3 kcal/mol + -analytic 4.6919e+002 1.3664e-001 -1.1745e+004 -1.8629e+002 -1.8340e+002 +# -Range: 0-300 + +4.0 F- + Ce+3 = CeF4- + -llnl_gamma 4.0 + log_k +11.3909 + -delta_H -45.6056 kJ/mol # Calculated enthalpy of reaction CeF4- +# Enthalpy of formation: -498.9 kcal/mol + -analytic 5.3522e+002 1.3856e-001 -1.2722e+004 -2.1112e+002 -1.9868e+002 +# -Range: 0-300 + +HPO4-2 + H+ + Ce+3 = CeH2PO4+2 + -llnl_gamma 4.5 + log_k +9.6684 + -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction CeH2PO4+2 +# Enthalpy of formation: -480.1 kcal/mol + -analytic 1.1338e+002 6.3771e-002 5.2908e+001 -4.9649e+001 7.9189e-001 +# -Range: 0-300 + +HCO3- + Ce+3 = CeHCO3+2 + -llnl_gamma 4.5 + log_k +1.9190 + -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction CeHCO3+2 +# Enthalpy of formation: -330.2 kcal/mol + -analytic 4.4441e+001 3.2077e-002 -3.0714e+002 -2.0622e+001 -4.8060e+000 +# -Range: 0-300 + +HPO4-2 + Ce+3 = CeHPO4+ + -llnl_gamma 4.0 + log_k +5.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeHPO4+ +# Enthalpy of formation: -0 kcal/mol + +NO3- + Ce+3 = CeNO3+2 + -llnl_gamma 4.5 + log_k +1.3143 + -delta_H -26.6563 kJ/mol # Calculated enthalpy of reaction CeNO3+2 +# Enthalpy of formation: -223.2 kcal/mol + -analytic 2.2772e+001 2.5931e-002 1.9950e+003 -1.4490e+001 3.1124e+001 +# -Range: 0-300 + +H2O + Ce+3 = CeO+ +2.0 H+ + -llnl_gamma 4.0 + log_k -16.4103 + -delta_H 112.202 kJ/mol # Calculated enthalpy of reaction CeO+ +# Enthalpy of formation: -208.9 kcal/mol + -analytic 1.9881e+002 3.1302e-002 -1.4331e+004 -7.1323e+001 -2.2368e+002 +# -Range: 0-300 + +2.0 H2O + Ce+3 = CeO2- +4.0 H+ + -llnl_gamma 4.0 + log_k -38.758 + -delta_H 308.503 kJ/mol # Calculated enthalpy of reaction CeO2- +# Enthalpy of formation: -230.3 kcal/mol + -analytic 1.0059e+002 3.4824e-003 -1.5873e+004 -3.3056e+001 -4.7656e+005 +# -Range: 0-300 + +2.0 H2O + Ce+3 = CeO2H +3.0 H+ + -llnl_gamma 3.0 + log_k -26.1503 + -delta_H 228.17 kJ/mol # Calculated enthalpy of reaction CeO2H +# Enthalpy of formation: -249.5 kcal/mol + -analytic 3.5650e+002 4.6708e-002 -2.4320e+004 -1.2731e+002 -3.7959e+002 +# -Range: 0-300 + +H2O + Ce+3 = CeOH+2 + H+ + -llnl_gamma 4.5 + log_k -8.4206 + -delta_H 73.2911 kJ/mol # Calculated enthalpy of reaction CeOH+2 +# Enthalpy of formation: -218.2 kcal/mol + -analytic 7.5809e+001 1.2863e-002 -6.7244e+003 -2.6473e+001 -1.0495e+002 +# -Range: 0-300 + +H2O + Ce+4 = CeOH+3 + H+ + -llnl_gamma 5.0 + log_k +3.2049 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeOH+3 +# Enthalpy of formation: -0 kcal/mol + +HPO4-2 + Ce+3 = CePO4 + H+ + -llnl_gamma 3.0 + log_k -0.9718 + -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4 +# Enthalpy of formation: -0 kcal/mol + +SO4-2 + Ce+3 = CeSO4+ + -llnl_gamma 4.0 + log_k -3.687 + -delta_H 19.2464 kJ/mol # Calculated enthalpy of reaction CeSO4+ +# Enthalpy of formation: -380.2 kcal/mol + -analytic 3.0156e+002 8.5149e-002 -1.1025e+004 -1.1866e+002 -1.7213e+002 +# -Range: 0-300 + +2.0 H+ + Pb+2 + 0.5 O2 = Pb+4 + H2O + -llnl_gamma 5.5 + log_k -14.1802 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb+4 +# Enthalpy of formation: -0 kcal/mol + +2.0 HCO3- + Pb+2 = Pb(CO3)2-2 +2.0 H+ + -llnl_gamma 4.0 + log_k -11.2576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol + +2.0 ClO3- + Pb+2 = Pb(ClO3)2 + -llnl_gamma 3.0 + log_k -0.5133 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(ClO3)2 +# Enthalpy of formation: -0 kcal/mol + +2.0 H2O + Pb+2 = Pb(OH)2 +2.0 H+ + -llnl_gamma 3.0 + log_k -17.0902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0 H2O + Pb+2 = Pb(OH)3- +3.0 H+ + -llnl_gamma 4.0 + log_k -28.0852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)3- +# Enthalpy of formation: -0 kcal/mol + +2.0 Pb+2 + H2O = Pb2OH+3 + H+ + -llnl_gamma 5.0 + log_k -6.3951 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2OH+3 +# Enthalpy of formation: -0 kcal/mol + +4.0 H2O + 3.0 Pb+2 = Pb3(OH)4+2 +4.0 H+ + -llnl_gamma 4.5 + log_k -23.8803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(OH)4+2 +# Enthalpy of formation: -0 kcal/mol + +4.0 Pb+2 + 4.0 H2O = Pb4(OH)4+4 +4.0 H+ + -llnl_gamma 5.5 + log_k -20.8803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol + +8.0 H2O + 6.0 Pb+2 = Pb6(OH)8+4 +8.0 H+ + -llnl_gamma 5.5 + log_k -43.5606 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb6(OH)8+4 +# Enthalpy of formation: -0 kcal/mol + + + Pb+2 + HCO3- = PbCO3 + H+ + -llnl_gamma 3.0 + log_k -3.7488 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbCO3 +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + Cl- = PbCl+ + -llnl_gamma 4.0 + log_k +1.4374 + -delta_H 4.53127 kJ/mol # Calculated enthalpy of reaction PbCl+ +# Enthalpy of formation: -38.63 kcal/mol + -analytic 1.1948e+002 4.3527e-002 -2.7666e+003 -4.9190e+001 -4.3206e+001 +# -Range: 0-300 + +2.0 Cl- + Pb+2 = PbCl2 + -llnl_gamma 3.0 + log_k +2.0026 + -delta_H 8.14206 kJ/mol # Calculated enthalpy of reaction PbCl2 +# Enthalpy of formation: -77.7 kcal/mol + -analytic 2.2537e+002 7.7574e-002 -5.5112e+003 -9.2131e+001 -8.6064e+001 +# -Range: 0-300 + +3.0 Cl- + Pb+2 = PbCl3- + -llnl_gamma 4.0 + log_k +1.6881 + -delta_H 7.86174 kJ/mol # Calculated enthalpy of reaction PbCl3- +# Enthalpy of formation: -117.7 kcal/mol + -analytic 2.5254e+002 8.9159e-002 -6.0116e+003 -1.0395e+002 -9.3880e+001 +# -Range: 0-300 + +4.0 Cl- + Pb+2 = PbCl4-2 + -llnl_gamma 4.0 + log_k +1.4909 + -delta_H -7.18811 kJ/mol # Calculated enthalpy of reaction PbCl4-2 +# Enthalpy of formation: -161.23 kcal/mol + -analytic 1.4048e+002 7.6332e-002 -1.1507e+003 -6.3786e+001 -1.7997e+001 +# -Range: 0-300 + + Pb+2 + ClO3- = PbClO3+ + -llnl_gamma 4.0 + log_k -0.2208 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbClO3+ +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + F- = PbF+ + -llnl_gamma 4.0 + log_k +0.8284 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbF+ +# Enthalpy of formation: -0 kcal/mol + +2.0 F- + Pb+2 = PbF2 + -llnl_gamma 3.0 + log_k +1.6132 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbF2 +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + HPO4-2 + H+ = PbH2PO4+ + -llnl_gamma 4.0 + log_k +1.5 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbH2PO4+ +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + HPO4-2 = PbHPO4 + -llnl_gamma 3.0 + log_k +3.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + NO3- = PbNO3+ + -llnl_gamma 4.0 + log_k +1.2271 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbNO3+ +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + H2O = PbOH+ + H+ + -llnl_gamma 4.0 + log_k -7.6951 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0 HPO4-2 + Pb+2 = PbP2O7-2 + H2O + -llnl_gamma 4.0 + log_k +7.4136 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0 Sr+2 + 1.0 HCO3- = SrCO3 +1.0 H+ + -llnl_gamma 3.0 + log_k -7.4635 + -delta_H 33.2544 kJ/mol # Calculated enthalpy of reaction SrCO3 +# Enthalpy of formation: -288.62 kcal/mol + -analytic 2.2303e+002 5.2582e-002 -8.4861e+003 -8.7975e+001 -1.3248e+002 +# -Range: 0-300 + +1.0 Sr+2 + 1.0 Cl- = SrCl+ + -llnl_gamma 4.0 + log_k -0.2485 + -delta_H 7.58559 kJ/mol # Calculated enthalpy of reaction SrCl+ +# Enthalpy of formation: -169.79 kcal/mol + -analytic 9.4568e+001 3.9042e-002 -2.1458e+003 -4.0105e+001 -3.3511e+001 +# -Range: 0-300 + +1.0 Sr+2 + 1.0 F- = SrF+ + -llnl_gamma 4.0 + log_k +0.1393 + -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction SrF+ +# Enthalpy of formation: -210.67 kcal/mol + -analytic 9.0295e+001 3.7609e-002 -1.9012e+003 -3.8379e+001 -2.9693e+001 +# -Range: 0-300 + +1.0 Sr+2 + 1.0 HPO4-2 + 1.0 H+ = SrH2PO4+ + -llnl_gamma 4.0 + log_k +0.7300 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0 Sr+2 + 1.0 HPO4-2 = SrHPO4 + -llnl_gamma 3.0 + log_k +2.0600 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0 Sr+2 + 1.0 NO3- = SrNO3+ + -llnl_gamma 4.0 + log_k +0.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0 Sr+2 + 1.0 H2O = SrOH+ +1.0 H+ + -llnl_gamma 4.0 + log_k -13.29 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0 HPO4-2 + 1.0 Sr+2 = SrP2O7-2 +1.0 H2O + -llnl_gamma 4.0 + log_k +1.6537 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0 Sr+2 + 1.0 SO4-2 = SrSO4 + -llnl_gamma 3.0 + log_k +2.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrSO4 +# Enthalpy of formation: -0 kcal/mol + + + +PHASES + +#------------ +# 375 solids +#------------ + +[(6)(CB)(CB)S] + S + O2 = SO2 + log_k 63.04 + -analytic 137.16 -0.320465 0 0 0 0.000241 +# Range 0-350 + -Vm 16.5 +# Extrapol supcrt92 +# Ref R01, calculations and fit by N17 + +[(aro)-O-(aro)] + O = 0.5 O2 + log_k -20.610681 + -delta_H 30.240 kcal/mol + -analytic -46.6 0.111 0 0 0 -7.99e-5 +# Range 0-350 + -Vm -2.4 +# Extrapol supcrt92 +# Ref RH98 + +Afwillite + Ca3Si2O4(OH)6 + 6 H+ = 2 SiO2 + 3 Ca+2 + 6 H2O + log_k 60.0452 + -delta_H -316.059 kJ/mol +# deltafH -1143.31 kcal/mol + -analytic 1.8353e1 1.9014e-3 1.8478e4 -6.6311 -4.0227e5 +# Range 0-300 + -Vm 129.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Akermanite + Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 SiO2 + 3 H2O + log_k 45.3190 + -delta_H -288.575 kJ/mol +# deltafH -926.497 kcal/mol + -analytic -4.8295e1 -8.5613e-3 2.0880e4 1.3798e1 -7.1975e5 +# Range 0-350 + -Vm 92.81 +# Extrapol supcrt92 +# Ref HDN+78 + +Al + Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O + log_k 149.9292 + -delta_H -958.059 kJ/mol +# deltafH 0 kJ/mol + -analytic -1.8752e2 -4.6187e-2 5.7127e4 6.6270e1 -3.8952e5 +# Range 0-300 + -Vm 9.99 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Al2(SO4)3 + Al2(SO4)3 = 2 Al+3 + 3 SO4-2 + log_k 19.0535 + -delta_H -364.566 kJ/mol +# deltafH -3441.04 kJ/mol + -analytic -6.1001e2 -2.4268e-1 2.9194e4 2.4383e2 4.5573e2 +# Range 0-300 + -Vm 126.25 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Alabandite + MnS + H+ = HS- + Mn+2 + log_k -0.3944 + -delta_H -23.3216 kJ/mol +# deltafH -51 kcal/mol + -analytic -1.5515e2 -4.8820e-2 4.9049e3 6.1765e1 7.6583e1 +# Range 0-350 + -Vm 21.46 +# Extrapol supcrt92 +# Ref HDN+78 + +Albite + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 2.7645 + -delta_H -51.8523 kJ/mol +# deltafH -939.68 kcal/mol + -analytic -1.1694e1 1.4429e-2 1.3784e4 -7.2866 -1.6136e6 +# Range 0-350 + -Vm 100.25 +# Extrapol supcrt92 +# Ref HDN+78 + +Albite_high + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 4.0832 + -delta_H -62.8562 kJ/mol +# deltafH -937.05 kcal/mol + -analytic -1.8957e1 1.3726e-2 1.4801e4 -4.9732 -1.6442e6 +# Range 0-350 + -Vm 100.25 +# Extrapol supcrt92 +# Ref HDN+78 + +Albite_low + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 2.7645 + -delta_H -51.8523 kJ/mol +# deltafH -939.68 kcal/mol + -analytic -1.2860e1 1.4481e-2 1.3913e4 -6.9417 -1.6256e6 +# Range 0-350 + -Vm 100.25 +# Extrapol supcrt92 +# Ref HDN+78 + +Alum-K + KAl(SO4)2:12H2O = Al+3 + K+ + 2 SO4-2 + 12 H2O + log_k -4.8818 + -delta_H 14.4139 kJ/mol +# deltafH -1447 kcal/mol + -analytic -8.8025e2 -2.5706e-1 2.2399e4 3.5434e2 3.4978e2 +# Range 0-300 + -Vm 269.54 # Marion+09 +# Extrapol Cp integration +# Ref 73bar/kna + +Alunite + KAl3(OH)6(SO4)2 + 6 H+ = K+ + 2 SO4-2 + 3 Al+3 + 6 H2O + log_k -0.3479 + -delta_H -231.856 kJ/mol +# deltafH -1235.6 kcal/mol + -analytic -6.8581e2 -2.2455e-1 2.6886e4 2.6758e2 4.1973e2 +# Range 0-350 + -Vm 205.40 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref HDN+78 + +Amesite-14A + Mg4Al4Si2O10(OH)8 + 20 H+ = 2 SiO2 + 4 Al+3 + 4 Mg+2 + 14 H2O + log_k 75.4571 + -delta_H -797.098 kJ/mol +# deltafH -2145.67 kcal/mol + -analytic -5.4326e2 -1.4144e-1 5.4150e4 1.9361e2 8.4512e2 +# Range 0-300 + -Vm 205.4 +# Extrapol Cp integration +# Ref 78wol + +Andalusite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 15.9445 + -delta_H -235.233 kJ/mol +# deltafH -615.866 kcal/mol + -analytic -7.1115e1 -3.2234e-2 1.2308e4 2.2357e1 1.9208e2 +# Range 0-350 + -Vm 51.53 +# Extrapol supcrt92 +# Ref HDN+78 differ by 1.6 log K at 0C, 0.5 log K at 350C + +Andradite + Ca3Fe2(SiO4)3 + 12 H+ = 2 Fe+3 + 3 Ca+2 + 3 SiO2 + 6 H2O + log_k 33.3352 + -delta_H -301.173 kJ/mol +# deltafH -1380.35 kcal/mol + -analytic 1.3884e1 -2.3886e-2 1.5314e4 -8.1606 -4.2193e5 +# Range 0-350 + -Vm 131.85 +# Extrapol supcrt92 +# Ref HDN+78 + +Anhydrite + CaSO4 = Ca+2 + SO4-2 + log_k -4.3064 + -delta_H -18.577 kJ/mol +# deltafH -342.76 kcal/mol + -analytic -2.0986e2 -7.8823e-2 5.0969e3 8.5642e1 7.9594e1 +# Range 0-350 + -Vm 45.94 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref HDN+78 + +Annite + KFe3AlSi3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 SiO2 + 6 H2O + log_k 29.4693 + -delta_H -259.964 kJ/mol +# deltafH -1232.19 kcal/mol + -analytic -4.0186e1 -1.4238e-2 1.8929e4 7.9859e0 -8.4343e5 +# Range 0-350 + -Vm 154.32 +# Extrapol supcrt92 +# Ref HDN+78 + +Anorthite + CaAl2(SiO4)2 + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 4 H2O + log_k 26.5780 + -delta_H -303.039 kJ/mol +# deltafH -1007.55 kcal/mol + -analytic 3.9717e-1 -1.8751e-2 1.4897e4 -6.3078 -2.3885e5 +# Range 0-350 + -Vm 100.79 +# Extrapol supcrt92 +# Ref HDN+78 + +Anthophyllite + Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 + 8 H2O + 8 SiO2 + log_k 66.7965 + -delta_H -483.486 kJ/mol +# deltafH -2888.75 kcal/mol + -analytic -1.2865e2 1.9705e-2 5.4853e4 1.9444e1 -3.8080e6 +# Range 0-350 + -Vm 264.4 +# Extrapol supcrt92 +# Ref HDN+78 + +Antigorite + Mg48Si34O85(OH)62 + 96 H+ = 34 SiO2 + 48 Mg+2 + 79 H2O + log_k 477.1943 + -delta_H -3364.43 kJ/mol +# deltafH -17070.9 kcal/mol + -analytic -8.1630e2 -6.7780e-2 2.5998e5 2.2029e2 -9.3275e6 +# Range 0-350 + -Vm 1749.13 +# Extrapol supcrt92 +# Ref HDN+78 + +Aragonite + CaCO3 + H+ = Ca+2 + HCO3- + log_k 1.9931 + -delta_H -25.8027 kJ/mol +# deltafH -288.531 kcal/mol + -analytic -1.4934e2 -4.8043e-2 4.9089e3 6.0284e1 7.6644e1 +# Range 0-325 + -Vm 34.15 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref HDN+78 + +Arcanite + K2SO4 = SO4-2 + 2 K+ + log_k -1.8008 + -delta_H 23.836 kJ/mol +# deltafH -1437.78 kJ/mol + -analytic -1.6428e2 -6.7762e-2 1.9879e3 7.1116e1 3.1067e1 +# Range 0-300 + -Vm 65.50 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Artinite + Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O + log_k 19.6560 + -delta_H -130.432 kJ/mol +# deltafH -698.043 kcal/mol + -analytic -2.8614e2 -6.7344e-2 1.5230e4 1.1104e2 2.3773e2 +# Range 0-350 + -Vm 96.9 # 97.85 Webmineral.com +# Extrapol supcrt92 +# Ref HDN+78 + +Atacamite + Cu4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Cu+2 + 6 H2O + log_k 14.2836 + -delta_H -132.001 kJ/mol +# deltafH -1654.43 kJ/mol + -analytic -2.6623e2 -4.8121e-2 1.5315e4 9.8395e1 2.6016e2 +# Range 0-200 + -Vm 56.80 # Webmineral.com +# Extrapol Constant H approx +# Ref 87woo/gar + +Azurite + Cu3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Cu+2 + log_k 9.1607 + -delta_H -122.298 kJ/mol +# deltafH -390.1 kcal/mol + -analytic -4.4042e2 -1.1934e-1 1.8053e4 1.7158e2 2.8182e2 +# Range 0-350 + -Vm 91.01 +# Extrapol supcrt92 +# Ref HDN+78 + +B + B + 1.5 H2O + 0.75 O2 = B(OH)3 + log_k 109.5654 + -delta_H -636.677 kJ/mol +# deltafH 0 kJ/mol + -analytic 8.0471e1 1.2577e-3 2.9653e4 -2.8593e1 4.6268e2 +# Range 0-300 + -Vm 4.386 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +B2O3 + B2O3 + 3 H2O = 2 B(OH)3 + log_k 5.5464 + -delta_H -18.0548 kJ/mol +# deltafH -1273.5 kJ/mol + -analytic 9.0905e1 5.5365e-3 -2.6629e3 -3.1553e1 -4.1578e1 +# Range 0-300 + -Vm 28.30 # gfw/density +# Extrapol Cp integration +# Ref CWM89 + +Bassanite + CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2 + log_k -3.6615 + -delta_H -18.711 kJ/mol +# deltafH -1576.89 kJ/mol + -analytic -2.2010e2 -8.0230e-2 5.5092e3 8.9651e1 8.6031e1 +# Range 0-300 + -Vm 52.31 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Bassetite + Fe(UO2)2(PO4)2 + 2 H+ = Fe+2 + 2 HPO4-2 + 2 UO2+2 + log_k -17.7240 + -delta_H -114.841 kJ/mol +# deltafH -1099.33 kcal/mol + -analytic -5.7788e1 -4.5400e-2 4.0119e3 1.6216e1 6.8147e1 +# Range 0-200 + -Vm 256.19 # Webmineral.com +# Extrapol Constant H approx +# Ref 78lan + +Beidellite-Ca + Ca.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.5914 + -delta_H -162.403 kJ/mol +# deltafH -1370.66 kcal/mol + -analytic 3.872e1 -1.431e-1 0 0 0 9.036e-5 +# Range 0-300 + -Vm 133.081 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78 wol differ by 1.5 log K at 0C, 1 log K at 300C + +Beidellite-Fe + Fe.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 4.6335 + -delta_H -154.65 kJ/mol +# deltafH -1351.1 kcal/mol + -analytic 3.641e1 -1.391e-1 0 0 0 8.671e-5 +# Range 0-300 + -Vm 134.293 +# Extrapol supcrt92 +# Ref Catalano13 + +Beidellite-K + K.35Al2.35Si3.65O10(OH)2 +7.4 H+ = 0.35 K+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.3088 + -delta_H -150.834 kJ/mol +# deltafH -1371.9 kcal/mol + -analytic 3.307e1 -1.254e-1 0 0 0 7.660e-5 +# Range 0-300 + -Vm 137.214 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78 wol differ by 2.9 log K at 0C, 1.7 log K at 300C + +Beidellite-Mg + Mg.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.5537 + -delta_H -165.455 kJ/mol +# deltafH -1366.89 kcal/mol + -analytic 3.750e1 -1.415e-1 0 0 0 8.929e-5 +# Range 0-300 + -Vm 132.116 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78 wol differ by 2.4 log K at 0C, 1.4 log K at 300C + +Beidellite-Na + Na.35Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.6473 + -delta_H -155.846 kJ/mol +# deltafH -1369.76 kcal/mol + -analytic 3.613e1 -1.347e-1 0 0 0 8.470e-5 +# Range 0-300 + -Vm 134.522 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, differ from 78 wol and Wilson+06 (which match) by 2.8 log K at 0C, 1.3 log K at 300C + +Berlinite + AlPO4 + H+ = Al+3 + HPO4-2 + log_k -7.2087 + -delta_H -96.6313 kJ/mol +# deltafH -1733.85 kJ/mol + -analytic -2.8134e2 -9.9933e-2 1.0308e4 1.0883e2 1.6094e2 +# Range 0-300 + -Vm 46.19 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Bieberite + CoSO4:7H2O = Co+2 + SO4-2 + 7 H2O + log_k -2.5051 + -delta_H 11.3885 kJ/mol +# deltafH -2980.02 kJ/mol + -analytic -2.6405e2 -7.2497e-2 6.6673e3 1.0538e2 1.0411e2 +# Range 0-300 + -Vm 147.95 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Bixbyite + Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O + log_k -0.9655 + -delta_H -190.545 kJ/mol +# deltafH -958.971 kJ/mol + -analytic -1.1600e2 -2.8056e-3 1.3418e4 2.8639e1 2.0941e2 +# Range 0-300 + -Vm 31.89 # Webmineral.com, density 4.95 +# Extrapol Cp integration +# Ref RHF79 + +Boehmite + AlO2H + 3 H+ = Al+3 + 2 H2O + log_k 7.5642 + -delta_H -113.282 kJ/mol +# deltafH -238.24 kcal/mol + -analytic -1.2196e2 -3.1138e-2 8.8643e3 4.4075e1 1.3835e2 +# Range 0-225 + -Vm 19.535 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel + +Borax + Na2(B4O5(OH)4):8H2O + 2 H+ = 2 Na+ + 4 B(OH)3 + 5 H2O + log_k 12.0395 + -delta_H 80.5145 kJ/mol +# deltafH -6288.44 kJ/mol + -analytic 7.8374e1 1.9328e-2 -5.3279e3 -2.1914e1 -8.3160e1 +# Range 0-300 + -Vm 222.66 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Boric_acid + B(OH)3 = B(OH)3 + log_k -0.1583 + -delta_H 20.2651 kJ/mol +# deltafH -1094.8 kJ/mol + -analytic 3.9122e1 6.4058e-3 -2.2525e3 -1.3592e1 -3.5160e1 +# Range 0-300 + -Vm 43.09 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Bornite + Cu5FeS4 + 4 H+ = Cu+2 + Fe+2 + 4 Cu+ + 4 HS- + log_k -102.4369 + -delta_H 530.113 kJ/mol +# deltafH -79.922 kcal/mol + -analytic -7.0495e2 -2.0082e-1 -9.1376e3 2.8004e2 -1.4238e2 +# Range 0-350 + -Vm 98.6 +# Extrapol supcrt92 +# Ref HDN+78 + +Brezinaite + Cr3S4 + 4 H+ = Cr+2 + 2 Cr+3 + 4 HS- + log_k 2.7883 + -delta_H -216.731 kJ/mol +# deltafH -111.9 kcal/mol + -analytic -7.0528e1 -3.6568e-2 1.0598e4 1.9665e1 1.8000e2 +# Range 0-200 + -Vm 69.16 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78vau/cra + +Brochantite + Cu4(SO4)(OH)6 + 6 H+ = SO4-2 + 4 Cu+2 + 6 H2O + log_k 15.4363 + -delta_H -163.158 kJ/mol +# deltafH -2198.72 kJ/mol + -analytic -2.3609e2 -3.9046e-2 1.5970e4 8.4701e1 2.7127e2 +# Range 0-200 + -Vm 113.60 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87woo/gar + +Brucite + Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O + log_k 16.2980 + -delta_H -111.34 kJ/mol +# deltafH -221.39 kcal/mol + -analytic -1.0280e2 -1.9759e-2 9.0180e3 3.8282e1 1.4075e2 +# Range 0-350 + -Vm 24.63 +# Extrapol supcrt92 +# Ref HDN+78 + +Bunsenite + NiO + 2 H+ = H2O + Ni+2 + log_k 12.4719 + -delta_H -100.069 kJ/mol +# deltafH -57.3 kcal/mol + -analytic -8.1664e1 -1.9796e-2 7.4064e3 3.0385e1 1.1559e2 +# Range 0-350 + -Vm 10.97 +# Extrapol supcrt92 +# Ref HDN+78 + +C + C + H2O + O2 = H+ + HCO3- + log_k 64.1735 + -delta_H -391.961 kJ/mol +# deltafH 0 kcal/mol + -analytic -3.5556e1 -3.3691e-2 1.9774e4 1.7548e1 3.0856e2 +# Range 0-350 + -Vm 5.298 +# Extrapol supcrt92 +# Ref HDN+78 + +Ca + Ca +2 H+ + 0.5 O2 = Ca+2 + H2O + log_k 139.8465 + -delta_H -822.855 kJ/mol +# deltafH 0 kJ/mol + -analytic -1.1328e2 -2.6554e-2 4.7638e4 4.1989e1 -2.3545e5 +# Range 0-300 + -Vm 26.19 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Ca-Al_Pyroxene + CaAl2SiO6 + 8 H+ = Ca+2 + SiO2 + 2 Al+3 + 4 H2O + log_k 35.9759 + -delta_H -361.548 kJ/mol +# deltafH -783.793 kcal/mol + -analytic -1.4664e2 -5.0409e-2 2.1045e4 5.1318e1 3.2843e2 +# Range 0-350 + -Vm 63.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Ca3Al2O6 + Ca3Al2O6 + 12 H+ = 2 Al+3 + 3 Ca+2 + 6 H2O + log_k 113.0460 + -delta_H -833.336 kJ/mol +# deltafH -857.492 kcal/mol + -analytic -2.7163e2 -5.2897e-2 5.0815e4 9.2946e1 8.6300e2 +# Range 0-200 + -Vm 88.94 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +Ca4Al2Fe2O10 + Ca4Al2Fe2O10 + 20 H+ = 2 Al+3 + 2 Fe+3 + 4 Ca+2 + 10 H2O + log_k 140.5050 + -delta_H -1139.86 kJ/mol +# deltafH -1211 kcal/mol + -analytic -4.1808e2 -8.2787e-2 7.0288e4 1.4043e2 1.1937e3 +# Range 0-200 + -Vm 130.28 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +CaAl2O4 + CaAl2O4 + 8 H+ = Ca+2 + 2 Al+3 + 4 H2O + log_k 46.9541 + -delta_H -436.952 kJ/mol +# deltafH -555.996 kcal/mol + -analytic -3.0378e2 -7.9356e-2 3.0096e4 1.1049e2 4.6971e2 +# Range 0-300 + -Vm 53.02 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +CaAl4O7 + CaAl4O7 + 14 H+ = Ca+2 + 4 Al+3 + 7 H2O + log_k 68.6138 + -delta_H -718.464 kJ/mol +# deltafH -951.026 kcal/mol + -analytic -3.1044e2 -6.7078e-2 4.4566e4 1.0085e2 7.5689e2 +# Range 0-200 + -Vm 89.35 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +CaUO4 + CaUO4 + 4 H+ = Ca+2 + UO2+2 + 2 H2O + log_k 15.9420 + -delta_H -131.46 kJ/mol +# deltafH -2002.3 kJ/mol + -analytic -8.7902e1 -1.9810e-2 9.2354e3 3.1832e1 1.4414e2 +# Range 0-300 + -Vm 45.92 # M13 +# Extrapol Cp integration +# Ref 92gre/fug + +Calcite + CaCO3 + H+ = Ca+2 + HCO3- + log_k 1.8487 + -delta_H -25.7149 kJ/mol +# deltafH -288.552 kcal/mol + -analytic -1.4978e2 -4.8370e-2 4.8974e3 6.0458e1 7.6464e1 +# Range 0-350 + -Vm 36.934 +# Extrapol supcrt92 +# Ref HDN+78 + +Cattierite + CoS2 = Co+2 + S2-2 + log_k -29.9067 +# deltafH -36.589 kcal/mol + -analytic -2.1970e2 -7.8585e-2 -1.9592e3 8.8809e1 -3.0507e1 +# Range 0-300 + -Vm 25.53 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78vau/cra + +Celadonite + KMgAlSi4O10(OH)2 + 6 H+ = Al+3 + K+ + Mg+2 + 4 H2O + 4 SiO2 + log_k 7.4575 + -delta_H -74.3957 kJ/mol +# deltafH -1394.9 kcal/mol + -analytic -3.3097e1 1.7989e-2 1.8919e4 -2.1219 -2.0588e6 +# Range 0-300 + -Vm 157.1 +# Extrapol supcrt92, Cp integration +# Ref HDN+78, 78wol match + +Chalcanthite + CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O + log_k -2.6215 + -delta_H 6.57556 kJ/mol +# deltafH -2279.68 kJ/mol + -analytic -1.1262e2 -1.5544e-2 3.6176e3 4.1420e1 6.1471e1 +# Range 0-200 + -Vm 108.97 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Chalcedony + SiO2 = SiO2 + log_k -3.7281 + -delta_H 31.4093 kJ/mol +# deltafH -217.282 kcal/mol + -analytic -9.0068 9.3241e-3 4.0535e3 -1.0830 -7.5077e5 +# Range 0-350 + -Vm 22.68 +# Extrapol supcrt92 +# Ref HDN+78 + +Chalcocite + Cu2S + H+ = HS- + 2 Cu+ + log_k -34.7342 + -delta_H 206.748 kJ/mol +# deltafH -19 kcal/mol + -analytic -1.3703e2 -4.0727e-2 -7.1694e3 5.5963e1 -1.1183e2 +# Range 0-350 + -Vm 27.48 +# Extrapol supcrt92 +# Ref HDN+78 + +Chalcocyanite + CuSO4 = Cu+2 + SO4-2 + log_k 2.9239 + -delta_H -72.5128 kJ/mol +# deltafH -771.4 kJ/mol + -analytic 5.8173 -1.6933e-2 2.0097e3 -1.8583 3.4126e1 +# Range 0-200 + -Vm 40.88 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref CWM89 + +Chalcopyrite + CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS- + log_k -32.5638 + -delta_H 127.206 kJ/mol +# deltafH -44.453 kcal/mol + -analytic -3.1575e2 -9.8947e-2 8.3400e2 1.2522e2 1.3106e1 +# Range 0-350 + -Vm 42.83 +# Extrapol supcrt92 +# Ref HDN+78 + +Chloromagnesite + MgCl2 = Mg+2 + 2 Cl- + log_k 21.8604 + -delta_H -158.802 kJ/mol +# deltafH -641.317 kJ/mol + -analytic -2.3640e2 -8.2017e-2 1.3480e4 9.5963e1 2.1042e2 +# Range 0-300 + -Vm 40.95 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Chromite + FeCr2O4 + 8 H+ = Fe+2 + 2 Cr+3 + 4 H2O + log_k 15.1685 + -delta_H -267.755 kJ/mol +# deltafH -1444.83 kJ/mol + -analytic -1.9060e2 -2.5695e-2 1.9465e4 5.9865e1 3.0379e2 +# Range 0-300 + -Vm 44.01 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Chrysotile + Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O + log_k 31.1254 + -delta_H -218.041 kJ/mol +# deltafH -1043.12 kcal/mol + -analytic -9.2462e1 -1.1359e-2 1.8312e4 2.9289e1 -6.2342e5 +# Range 0-350 + -Vm 108.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Clinochlore-14A + Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O + log_k 67.2391 + -delta_H -612.379 kJ/mol +# deltafH -2116.96 kcal/mol + -analytic -2.0441e2 -6.2268e-2 3.5388e4 6.9239e1 5.5225e2 +# Range 0-350 + -Vm 207.11 +# Extrapol supcrt92 +# Ref HDN+78, Wilson+06 differ by 0.4 log K at 0C, 1.6 log K at 300C + +Clinochlore-7A + Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O + log_k 70.6124 + -delta_H -628.14 kJ/mol +# deltafH -2113.2 kcal/mol + -analytic -2.1644e2 -6.4187e-2 3.6548e4 7.4123e1 5.7037e2 +# Range 0-350 + -Vm 211.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Clinoptilolite-K + K3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.533 SiO2 + 17.856 H2O + log_k -10.9485 + -delta_H 67.4862 kJ/mol +# deltafH -4937.77 kcal/mol + -analytic 1.1697e1 6.9480e-2 4.7718e4 -4.7442e1 -7.6907e6 +# Range 0-300 + -Vm 655.93 # Webmineral.com, density 2.15 +# Extrapol Cp integration +# Ref 89db 7 + +Clinozoisite + Ca2Al3Si3O12(OH) + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O + log_k 43.2569 + -delta_H -457.755 kJ/mol +# deltafH -1643.78 kcal/mol + -analytic -2.8690e1 -3.7056e-2 2.2770e4 3.7880 -2.5834e5 +# Range 0-300 + -Vm 136.2 +# Extrapol supcrt92 +# Ref HDN+78, SH88 + +Co + Co + 2 H+ + 0.5 O2 = Co+2 + H2O + log_k 52.5307 + -delta_H -337.929 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.2703e1 -2.0172e-2 1.8888e4 2.3391e1 2.9474e2 +# Range 0-300 + -Vm 6.67 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Co2SiO4 + Co2SiO4 + 4 H+ = SiO2 + 2 Co+2 + 2 H2O + log_k 6.6808 + -delta_H -88.6924 kJ/mol +# deltafH -353.011 kcal/mol + -analytic -3.9978 -3.7985e-3 5.1554e3 -1.5033 -1.6100e5 +# Range 0-300 + -Vm 44.52 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoCl2 + CoCl2 = Co+2 + 2 Cl- + log_k 8.2641 + -delta_H -79.5949 kJ/mol +# deltafH -312.722 kJ/mol + -analytic -2.2386e2 -8.0936e-2 8.8631e3 9.1528e1 1.3837e2 +# Range 0-300 + -Vm 38.69 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoCl2:2H2O + CoCl2:2H2O = Co+2 + 2 Cl- + 2 H2O + log_k 4.6661 + -delta_H -40.7876 kJ/mol +# deltafH -923.206 kJ/mol + -analytic -5.6411e1 -2.3390e-2 3.0519e3 2.3361e1 5.1845e1 +# Range 0-200 + -Vm 66.61 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +CoCl2:6H2O + CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O + log_k 2.6033 + -delta_H 8.32709 kJ/mol +# deltafH -2115.67 kJ/mol + -analytic -1.5066e2 -2.2132e-2 5.0591e3 5.7743e1 8.5962e1 +# Range 0-200 + -Vm 123.66 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +CoFe2O4 + CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O + log_k 0.8729 + -delta_H -160.674 kJ/mol +# deltafH -272.466 kcal/mol + -analytic -3.0149e2 -7.9159e-2 1.5683e4 1.1046e2 2.4480e2 +# Range 0-300 + -Vm 44 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +CoO + CoO + 2 H+ = Co+2 + H2O + log_k 13.5553 + -delta_H -106.05 kJ/mol +# deltafH -237.946 kJ/mol + -analytic -8.4424e1 -1.9457e-2 7.8616e3 3.1281e1 1.2270e2 +# Range 0-300 + -Vm 11.64 # gfw/density +# Extrapol Cp integration +# Ref WEP+82 + +CoS + CoS + H+ = Co+2 + HS- + log_k -7.3740 + -delta_H 10.1755 kJ/mol +# deltafH -20.182 kcal/mol + -analytic -1.5128e2 -4.8484e-2 2.9553e3 5.9983e1 4.6158e1 +# Range 0-300 + -Vm 22.91 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +CoSO4 + CoSO4 = Co+2 + SO4-2 + log_k 2.8996 + -delta_H -79.7952 kJ/mol +# deltafH -887.964 kJ/mol + -analytic -1.9907e2 -7.7890e-2 7.7193e3 8.0525e1 1.2051e2 +# Range 0-300 + -Vm 41.78 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoSO4:6H2O + CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O + log_k -2.3512 + -delta_H 1.08483 kJ/mol +# deltafH -2683.87 kJ/mol + -analytic -2.5469e2 -7.3092e-2 6.6767e3 1.0172e2 1.0426e2 +# Range 0-300 + -Vm 130.30 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoSO4:H2O + CoSO4:H2O = Co+2 + H2O + SO4-2 + log_k -1.2111 + -delta_H -52.6556 kJ/mol +# deltafH -287.032 kcal/mol + -analytic -1.0570e1 -1.6196e-2 1.7180e3 3.4000 2.9178e1 +# Range 0-200 + -Vm 56.26 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +Coesite + SiO2 = SiO2 + log_k -3.1893 + -delta_H 28.6144 kJ/mol +# deltafH -216.614 kcal/mol + -analytic -9.7312 9.1773e-3 4.2143e3 -7.8065e-1 -7.4905e5 +# Range 0-350 + -Vm 20.641 +# Extrapol supcrt92 +# Ref HDN+78 + +Coffinite + USiO4 + 4 H+ = SiO2 + U+4 + 2 H2O + log_k -8.0530 + -delta_H -49.2493 kJ/mol +# deltafH -1991.33 kJ/mol + -analytic 2.3126e2 6.2389e-2 -4.6189e3 -9.7976e1 -7.8517e1 +# Range 0-200 + -Vm 46.12 # thermo.com.V8.R6+.tdat +# Extrapol Constant H Approx +# Ref 92gre/fug + +Cordierite_anhyd + Mg2Al4Si5O18 + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 8 H2O + log_k 52.3035 + -delta_H -626.219 kJ/mol +# deltafH -2183.2 kcal/mol + -analytic 2.6562 -2.3801e-2 3.5192e4 -1.9911e1 -1.0894e6 +# Range 0-350 + -Vm 233.22 +# Extrapol supcrt92 +# Ref HDN+78 differ by 3 log K at 0C, 0.8 log K at 350C + +Cordierite_hydr + Mg2Al4Si5O18:H2O + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 9 H2O + log_k 49.8235 + -delta_H -608.814 kJ/mol +# deltafH -2255.68 kcal/mol + -analytic -1.2985e2 -4.1335e-2 4.1566e4 2.7892e1 -1.4819e6 +# Range 0-350 + -Vm 241.22 +# Extrapol supcrt92 +# Ref HDN+78 differ by 3.4 log K at 0C, 0.8 log K at 350C + +Corundum + Al2O3 + 6 H+ = 2 Al+3 + 3 H2O + log_k 18.3121 + -delta_H -258.626 kJ/mol +# deltafH -400.5 kcal/mol + -analytic -1.4278e2 -7.8519e-2 1.3776e4 5.5881e1 2.1501e2 +# Range 0-350 + -Vm 25.575 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel differ by 1 log K at 0C, 7 log K at 300C !! flag + +Covellite + CuS + H+ = Cu+2 + HS- + log_k -22.8310 + -delta_H 101.88 kJ/mol +# deltafH -12.5 kcal/mol + -analytic -1.6068e2 -4.9040e-2 -1.4234e3 6.3536e1 -2.2164e1 +# Range 0-350 + -Vm 20.42 +# Extrapol supcrt92 +# Ref HDN+78 + +Cr + Cr + 3 H+ + 0.75 O2 = Cr+3 + 1.5 H2O + log_k 98.6784 + -delta_H -658.145 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.2488e1 -5.5886e-3 3.4288e4 3.1585 5.3503e2 +# Range 0-300 + -Vm 7.231 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +CrCl3 + CrCl3 = Cr+3 + 3 Cl- + log_k 17.9728 + -delta_H -183.227 kJ/mol +# deltafH -556.5 kJ/mol + -analytic -2.6348e2 -9.5339e-2 1.4785e4 1.0517e2 2.3079e2 +# Range 0-300 + -Vm 57.38 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CrO2 + CrO2 = 0.5 Cr+2 + 0.5 CrO4-2 + log_k -19.1332 + -delta_H 85.9812 kJ/mol +# deltafH -143 kcal/mol + -analytic 2.7763 -7.7698e-3 -5.2893e3 -7.4970e-1 -8.9821e1 +# Range 0-200 + -Vm 16.95 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +CrO3 + CrO3 + H2O = CrO4-2 + 2 H+ + log_k -3.5221 + -delta_H -5.78647 kJ/mol +# deltafH -140.9 kcal/mol + -analytic -1.3262e2 -6.1411e-2 2.2083e3 5.6564e1 3.4497e1 +# Range 0-300 + -Vm 35.14 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 76del/hal + +CrS + CrS + H+ = Cr+2 + HS- + log_k -0.6304 + -delta_H -26.15 kJ/mol +# deltafH -31.9 kcal/mol + -analytic -1.1134e2 -3.5954e-2 3.8744e3 4.3815e1 6.0490e1 +# Range 0-300 + -Vm 17.33 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 76del/hal + +Cristobalite(alpha) + SiO2 = SiO2 + log_k -3.4488 + -delta_H 29.2043 kJ/mol +# deltafH -216.755 kcal/mol + -analytic -1.1936e1 9.0520e-3 4.3701e3 -1.1464e-1 -7.6568e5 +# Range 0-350 + -Vm 25.74 +# Extrapol supcrt92 +# Ref HDN+78 + +Cristobalite(beta) + SiO2 = SiO2 + log_k -3.0053 + -delta_H 24.6856 kJ/mol +# deltafH -215.675 kcal/mol + -analytic -4.7414 9.7567e-3 3.8831e3 -2.5830 -6.9636e5 +# Range 0-350 + -Vm 27.38 +# Extrapol supcrt92 +# Ref HDN+78 + +Cronstedtite-7A + Fe2Fe2SiO5(OH)4 + 10 H+ = SiO2 + 2 Fe+2 + 2 Fe+3 + 7 H2O + log_k 16.2603 + -delta_H -244.266 kJ/mol +# deltafH -697.413 kcal/mol + -analytic -2.3783e2 -7.1026e-2 1.7752e4 8.7147e1 2.7707e2 +# Range 0-300 + -Vm 110.9 # HDN+78 +# Extrapol Cp integration +# Ref 78wol + +Cu + Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O + log_k 31.5118 + -delta_H -214.083 kJ/mol +# deltafH 0 kcal/mol + -analytic -7.0719e1 -2.0300e-2 1.2802e4 2.6401e1 1.9979e2 +# Range 0-300 + -Vm 7.113 +# Extrapol supcrt92 +# Ref HDN+78 + + +CuCl2 + CuCl2 = Cu+2 + 2 Cl- + log_k 3.7308 + -delta_H -48.5965 kJ/mol +# deltafH -219.874 kJ/mol + -analytic -1.7803e1 -2.4432e-2 1.5729e3 9.5104 2.6716e1 +# Range 0-200 + -Vm 39.71 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +CuCr2O4 + CuCr2O4 + 8 H+ = Cu+2 + 2 Cr+3 + 4 H2O + log_k 16.2174 + -delta_H -268.768 kJ/mol +# deltafH -307.331 kcal/mol + -analytic -1.8199e2 -1.0254e-2 2.0123e4 5.4062e1 3.4178e2 +# Range 0-200 + -Vm 42.74 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +Cuprite + Cu2O + 2 H+ = H2O + 2 Cu+ + log_k -1.9031 + -delta_H 28.355 kJ/mol +# deltafH -40.83 kcal/mol + -analytic -8.6240e1 -1.1445e-2 1.7851e3 3.3041e1 2.7880e1 +# Range 0-350 + -Vm 23.437 +# Extrapol supcrt92 +# Ref HDN+78 + +Daphnite-14A + Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O + log_k 52.2821 + -delta_H -517.561 kJ/mol +# deltafH -1693.04 kcal/mol + -analytic -1.5261e2 -6.1392e-2 2.8283e4 5.1788e1 4.4137e2 +# Range 0-350 + -Vm 213.42 +# Extrapol supcrt92 +# Ref HDN+78 + +Daphnite-7A + Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O + log_k 55.6554 + -delta_H -532.326 kJ/mol +# deltafH -1689.51 kcal/mol + -analytic -1.6430e2 -6.3160e-2 2.9499e4 5.6442e1 4.6035e2 +# Range 0-300 + -Vm 221.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Dawsonite + NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O + log_k 4.3464 + -delta_H -76.3549 kJ/mol +# deltafH -1963.96 kJ/mol + -analytic -1.1393e2 -2.3487e-2 7.1758e3 4.0900e1 1.2189e2 +# Range 0-200 + -Vm 59.50 # Webmineral.com +# Extrapol Constant H approx +# Ref RHF79 + +Delafossite + CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O + log_k -6.4172 + -delta_H -18.6104 kJ/mol +# deltafH -126.904 kcal/mol + -analytic -1.5275e2 -3.5478e-2 5.1404e3 5.6437e1 8.0255e1 +# Range 0-300 + -Vm 27.52 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +Diaspore + AlHO2 + 3 H+ = Al+3 + 2 H2O + log_k 7.1603 + -delta_H -110.42 kJ/mol +# deltafH -238.924 kcal/mol + -analytic -1.2618e2 -3.1671e-2 8.8737e3 4.5669e1 1.3850e2 +# Range 0-225 + -Vm 17.76 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel + +Dicalcium_silicate + Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O + log_k 37.1725 + -delta_H -217.642 kJ/mol +# deltafH -2317.9 kJ/mol + -analytic -5.9723e1 -1.3682e-2 1.5461e4 2.1547e1 -3.7732e5 +# Range 0-300 + -Vm 59.11 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Diopside + CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 + 2 H2O + 2 SiO2 + log_k 20.9643 + -delta_H -133.775 kJ/mol +# deltafH -765.378 kcal/mol + -analytic 7.1240e1 1.5514e-2 8.1437e3 -3.0672e1 -5.6880e5 +# Range 0-350 + -Vm 66.09 +# Extrapol supcrt92 +# Ref HDN+78 + +Dioptase + CuSiO2(OH)2 + 2 H+ = Cu+2 + SiO2 + 2 H2O + log_k 6.0773 + -delta_H -25.2205 kJ/mol +# deltafH -1358.47 kJ/mol + -analytic 2.3913e2 6.2669e-2 -5.4030e3 -9.4420e1 -9.1834e1 +# Range 0-200 + -Vm 48.24 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87woo/gar + +Dolomite-dis + CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- + log_k 4.0579 + -delta_H -72.2117 kJ/mol +# deltafH -553.704 kcal/mol + -analytic -3.1706e2 -9.7886e-2 1.1442e4 1.2604e2 1.7864e2 +# Range 0-350 + -Vm 64.39 +# Extrapol supcrt92 +# Ref HDN+78 + +Dolomite-ord + CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- + log_k 2.5135 + -delta_H -59.9651 kJ/mol +# deltafH -556.631 kcal/mol + -analytic -3.1654e2 -9.7902e-2 1.0805e4 1.2607e2 1.6870e2 +# Range 0-350 + -Vm 64.34 +# Extrapol supcrt92 +# Ref HDN+78 + +Enstatite + MgSiO3 + 2 H+ = H2O + Mg+2 + SiO2 + log_k 11.3269 + -delta_H -82.7302 kJ/mol +# deltafH -369.686 kcal/mol + -analytic -4.9278e1 -3.2832e-3 9.5205e3 1.4437e1 -5.4324e5 +# Range 0-350 + -Vm 31.276 +# Extrapol supcrt92 +# Ref HDN+78 + +Epidote + Ca2FeAl2Si3O12OH + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O + log_k 32.9296 + -delta_H -386.451 kJ/mol +# deltafH -1543.99 kcal/mol + -analytic -2.6187e1 -3.6436e-2 1.9351e4 3.3671 -3.0319e5 +# Range 0-350 + -Vm 139.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Epidote-ord + FeCa2Al2(OH)(SiO4)3 + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O + log_k 32.9296 + -delta_H -386.351 kJ/mol +# deltafH -1544.02 kcal/mol + -analytic 1.9379e1 -3.2870e-2 1.5692e4 -1.1901e1 2.4485e2 +# Range 0-350 + -Vm 139.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Eskolaite + Cr2O3 + 2 H2O + 1.5 O2 = 2 CrO4-2 + 4 H+ + log_k -9.1306 + -delta_H -32.6877 kJ/mol +# deltafH -1139.74 kJ/mol + -analytic -2.0411e2 -1.2809e-1 2.2197e3 9.1186e1 3.4697e1 +# Range 0-300 + -Vm 29.09 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ettringite + Ca6Al2(SO4)3(OH)12:26H2O + 12 H+ = 2 Al+3 + 3 SO4-2 + 6 Ca+2 + 38 H2O + log_k 62.5362 + -delta_H -382.451 kJ/mol +# deltafH -4193 kcal/mol + -analytic -1.0576e3 -1.1585e-1 5.9580e4 3.8585e2 1.0121e3 +# Range 0-200 + -Vm 697.28 # Webmineral.com +# Extrapol Constant H approx +# Ref 82sar/bar + +Eu + Eu + 3 H+ + 0.75 O2 = Eu+3 + 1.5 H2O + log_k 165.1443 + -delta_H -1025.08 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.5749e1 -2.8921e-2 5.4018e4 2.3561e1 8.4292e2 +# Range 0-300 + -Vm 28.97 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 85rar 2 + +Eu(OH)3 + Eu(OH)3 + 3 H+ = Eu+3 + 3 H2O + log_k 15.3482 + -delta_H -126.897 kJ/mol +# deltafH -1336.04 kJ/mol + -analytic -6.3077e1 -6.1421e-3 8.7323e3 2.0595e1 1.4831e+2 +# Range 0-200 + -Vm 38.44 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87rar 2 + +Eu2(SO4)3:8H2O + Eu2(SO4)3:8H2O = 2 Eu+3 + 3 SO4-2 + 8 H2O + log_k -10.8524 + -delta_H -86.59 kJ/mol +# deltafH -6139.77 kJ/mol + -analytic -5.6582e1 -3.8846e-2 3.3821e3 1.8561e1 5.7452e1 +# Range 0-200 + -Vm 245.41 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eu2O3(cubic) + Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O + log_k 51.7818 + -delta_H -406.403 kJ/mol +# deltafH -1661.96 kJ/mol + -analytic -5.3469e1 -1.2554e-2 2.1925e4 1.4324e1 3.7233e2 +# Range 0-200 + -Vm 48.29 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eu2O3(monoclinic) + Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O + log_k 53.3936 + -delta_H -417.481 kJ/mol +# deltafH -1650.88 kJ/mol + -analytic -5.4022e1 -1.2627e-2 2.2508e4 1.4416e1 3.8224e2 +# Range 0-200 + -Vm 44.02 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eu3O4 + Eu3O4 + 8 H+ = Eu+2 + 2 Eu+3 + 4 H2O + log_k 87.0369 + -delta_H -611.249 kJ/mol +# deltafH -2270.56 kJ/mol + -analytic -1.1829e2 -2.0354e-2 3.4981e4 3.8007e1 5.9407e2 +# Range 0-200 + -Vm 64.15 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuCl2 + EuCl2 = Eu+2 + 2 Cl- + log_k 5.9230 + -delta_H -39.2617 kJ/mol +# deltafH -822.5 kJ/mol + -analytic -2.5741e1 -2.4956e-2 1.5713e3 1.3670e1 2.6691e1 +# Range 0-200 + -Vm 45.49 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87rar 2 + +EuCl3 + EuCl3 = Eu+3 + 3 Cl- + log_k 19.7149 + -delta_H -170.861 kJ/mol +# deltafH -935.803 kJ/mol + -analytic 3.2865e1 -3.1877e-2 4.9792e3 -8.2294 8.4542e1 +# Range 0-200 + -Vm 52.83 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuCl3:6H2O + EuCl3:6H2O = Eu+3 + 3 Cl- + 6 H2O + log_k 4.9090 + -delta_H -40.0288 kJ/mol +# deltafH -2781.66 kJ/mol + -analytic -1.0987e2 -2.9851e-2 4.9991e3 4.3198e1 8.4930e1 +# Range 0-200 + -Vm 151.22 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuOCl + EuOCl + 2 H+ = Cl- + Eu+3 + H2O + log_k 15.6683 + -delta_H -147.173 kJ/mol +# deltafH -911.17 kJ/mol + -analytic -7.7446 -1.4960e-2 6.6242e3 2.2813 1.1249e2 +# Range 0-200 + -Vm 31.68 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87rar 2 + +EuS + EuS + H+ = Eu+2 + HS- + log_k 14.9068 + -delta_H -96.4088 kJ/mol +# deltafH -447.302 kJ/mol + -analytic -4.1026e1 -1.5582e-2 5.7842e3 1.6639e1 9.8238e1 +# Range 0-200 + -Vm 32.03 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuSO4 + EuSO4 = Eu+2 + SO4-2 + log_k -8.8449 + -delta_H 33.873 kJ/mol +# deltafH -1471.08 kJ/mol + -analytic 3.0262e-1 -1.7571e-2 -3.0392e3 2.5356 -5.1610e1 +# Range 0-200 + -Vm 49.71 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eucryptite + LiAlSiO4 + 4 H+ = Al+3 + Li+ + SiO2 + 2 H2O + log_k 13.6106 + -delta_H -141.818 kJ/mol +# deltafH -2124.41 kJ/mol + -analytic -2.2213 -8.2498e-3 6.4838e3 -1.4183 1.0117e2 +# Range 0-300 + -Vm 53.63 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Fayalite + Fe2SiO4 + 4 H+ = SiO2 + 2 Fe+2 + 2 H2O + log_k 19.1113 + -delta_H -152.256 kJ/mol +# deltafH -354.119 kcal/mol + -analytic 1.3853e1 -3.5501e-3 7.1496e3 -6.8710e0 -6.3310e4 +# Range 0-350 + -Vm 46.39 +# Extrapol supcrt92 +# Ref HDN+78 + +Fe + Fe + 2 H+ + 0.5 O2 = Fe+2 + H2O + log_k 59.0325 + -delta_H -372.029 kJ/mol +# deltafH 0 kcal/mol + -analytic -6.2882e1 -2.0379e-2 2.0690e4 2.3673e1 3.2287e2 +# Range 0-350 + -Vm 7.092 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref RHF79 + +Fe(OH)2 + Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O + log_k 13.9045 + -delta_H -95.4089 kJ/mol +# deltafH -568.525 kJ/mol + -analytic -8.6666e1 -1.8440e-2 7.5723e3 3.2597e1 1.1818e2 +# Range 0-300 + -Vm 26.43 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Fe(OH)3 + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + log_k 5.6556 + -delta_H -84.0824 kJ/mol +# deltafH -823.013 kJ/mol + -analytic -1.3316e2 -3.1284e-2 7.9753e3 4.9052e1 1.2449e2 +# Range 0-300 + -Vm 34.36 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Fe2(SO4)3 + Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2 + log_k 3.2058 + -delta_H -250.806 kJ/mol +# deltafH -2577.16 kJ/mol + -analytic -5.8649e2 -2.3718e-1 2.2736e4 2.3601e2 3.5495e2 +# Range 0-300 + -Vm 130.77 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +FeO + FeO + 2 H+ = Fe+2 + H2O + log_k 13.5318 + -delta_H -106.052 kJ/mol +# deltafH -65.02 kcal/mol + -analytic -7.8750e1 -1.8268e-2 7.6852e3 2.9074e1 1.1994e2 +# Range 0-350 + -Vm 12 +# Extrapol supcrt92 +# Ref HDN+78 + +FeSO4 + FeSO4 = Fe+2 + SO4-2 + log_k 2.6565 + -delta_H -73.0878 kJ/mol +# deltafH -928.771 kJ/mol + -analytic -2.0794e2 -7.6891e-2 7.8705e3 8.3685e1 1.2287e2 +# Range 0-300 + -Vm 41.58 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ferrite-Ca + CaFe2O4 + 8 H+ = Ca+2 + 2 Fe+3 + 4 H2O + log_k 21.5217 + -delta_H -264.738 kJ/mol +# deltafH -363.494 kcal/mol + -analytic -2.8472e2 -7.5870e-2 2.0688e4 1.0485e2 3.2289e2 +# Range 0-300 + -Vm 44.98 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Ferrite-Cu + CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O + log_k 10.3160 + -delta_H -211.647 kJ/mol +# deltafH -965.178 kJ/mol + -analytic -3.1271e2 -7.9976e-2 1.8818e4 1.1466e2 2.9374e2 +# Range 0-300 + -Vm 44.53 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ferrite-Dicalcium + Ca2Fe2O5 + 10 H+ = 2 Ca+2 + 2 Fe+3 + 5 H2O + log_k 56.8331 + -delta_H -475.261 kJ/mol +# deltafH -2139.26 kJ/mol + -analytic -3.6277e2 -9.5015e-2 3.3898e4 1.3506e2 5.2906e2 +# Range 0-300 + -Vm 67.18 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Ferrite-Mg + MgFe2O4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O + log_k 21.0551 + -delta_H -280.056 kJ/mol +# deltafH -1428.42 kJ/mol + -analytic -2.8297e2 -7.4820e-2 2.1333e4 1.0295e2 3.3296e2 +# Range 0-300 + -Vm 44.57 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Ferrite-Zn + ZnFe2O4 + 8 H+ = Zn+2 + 2 Fe+3 + 4 H2O + log_k 11.7342 + -delta_H -226.609 kJ/mol +# deltafH -1169.29 kJ/mol + -analytic -2.9809e2 -7.7263e-2 1.9067e4 1.0866e2 2.9761e2 +# Range 0-300 + -Vm 45.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ferrosilite + FeSiO3 + 2 H+ = Fe+2 + H2O + SiO2 + log_k 7.4471 + -delta_H -60.6011 kJ/mol +# deltafH -285.658 kcal/mol + -analytic 9.0041 3.7917e-3 5.1625e3 -6.3009 -3.9565e5 +# Range 0-350 + -Vm 32.952 +# Extrapol supcrt92 +# Ref HDN+78 + +Forsterite + Mg2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mg+2 + log_k 27.8626 + -delta_H -205.614 kJ/mol +# deltafH -520 kcal/mol + -analytic -7.6195e1 -1.4013e-2 1.4763e4 2.5090e1 -3.0379e5 +# Range 0-350 + -Vm 43.79 +# Extrapol supcrt92 +# Ref HDN+78 + +Foshagite + Ca4Si3O9(OH)2:0.5H2O + 8 H+ = 3 SiO2 + 4 Ca+2 + 5.5 H2O + log_k 65.9210 + -delta_H -359.839 kJ/mol +# deltafH -1438.27 kcal/mol + -analytic 2.9983e1 5.5272e-3 2.3427e4 -1.3879e1 -8.9461e5 +# Range 0-300 + -Vm 154.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + + +Gd + Gd + 3 H+ + 0.75 O2 = Gd+3 + 1.5 H2O + log_k 180.7573 + -delta_H -1106.67 kJ/mol +# deltafH 0 kJ/mol + -analytic -3.3949e2 -6.5698e-2 7.4278e4 1.2189e2 -9.7055e5 +# Range 0-300 + -Vm 19.89 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Gehlenite + Ca2Al2SiO7 + 10 H+ = SiO2 + 2 Al+3 + 2 Ca+2 + 5 H2O + log_k 56.2997 + -delta_H -489.934 kJ/mol +# deltafH -951.225 kcal/mol + -analytic -2.1784e2 -6.7200e-2 2.9779e4 7.8488e1 4.6473e2 +# Range 0-350 + -Vm 90.24 +# Extrapol supcrt92 +# Ref HDN+78 + +Gibbsite + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 7.7560 + -delta_H -102.788 kJ/mol +# deltafH -309.065 kcal/mol + -analytic -1.1403e2 -3.6453e-2 7.7236e3 4.3134e1 1.2055e2 +# Range 0-150 + -Vm 31.956 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel + +Goethite + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k 0.5345 + -delta_H -61.9291 kJ/mol +# deltafH -559.328 kJ/mol + -analytic -6.0331e1 -1.0847e-2 4.7759e3 1.9429e1 8.1122e1 +# Range 0-200 + -Vm 20.82 +# Extrapol supcrt92, Constant H approx +# Ref Sho09, MLS+03, RHF79 match + +Greenalite + Fe3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Fe+2 + 5 H2O + log_k 22.6701 + -delta_H -165.297 kJ/mol +# deltafH -787.778 kcal/mol + -analytic -1.4187e1 -3.8377e-3 1.1710e4 1.6442 -4.8290e5 +# Range 0-350 + -Vm 115 +# Extrapol supcrt92 +# Ref HDN+78, 78wol, Wilson+06 match + +Grossular + Ca3Al2(SiO4)3 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 SiO2 + 6 H2O + log_k 51.9228 + -delta_H -432.006 kJ/mol +# deltafH -1582.74 kcal/mol + -analytic 2.9389e1 -2.2478e-2 2.0323e4 -1.4624e1 -2.5674e5 +# Range 0-350 + -Vm 125.3 +# Extrapol supcrt92 +# Ref HDN+78 + +Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + log_k -4.4823 + -delta_H -1.66746 kJ/mol +# deltafH -2022.69 kJ/mol + -analytic -2.4417e2 -8.3329e-2 5.5958e3 9.9301e1 8.7389e1 +# Range 0-300 + -Vm 74.69 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Gyrolite + Ca2Si3O7(OH)2:1.5H2O + 4 H+ = 2 Ca+2 + 3 SiO2 + 4.5 H2O + log_k 22.9099 + -delta_H -82.862 kJ/mol +# deltafH -1176.55 kcal/mol + -analytic -2.4416e1 1.4646e-2 1.6181e4 2.3723 -1.5369e6 +# -Range 0-300 + -Vm 136.85 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Halite + NaCl = Cl- + Na+ + log_k 1.5855 + -delta_H 3.7405 kJ/mol +# deltafH -98.26 kcal/mol + -analytic -1.0163e2 -3.4761e-2 2.2796e3 4.2802e1 3.5602e1 +# Range 0-350 + -Vm 27.015 +# Extrapol supcrt92 +# Ref HDN+78 + +Hatrurite + Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O + log_k 73.4056 + -delta_H -434.684 kJ/mol +# deltafH -700.234 kcal/mol + -analytic -4.5448e1 -1.9998e-2 2.3800e4 1.8494e1 -7.3385e4 +# Range 0-300 + -Vm 75.60 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Hausmannite + Mn3O4 + 8 H+ = Mn+2 + 2 Mn+3 + 4 H2O + log_k 10.1598 + -delta_H -268.121 kJ/mol +# deltafH -1387.83 kJ/mol + -analytic -2.0600e2 -2.2214e-2 2.0160e4 6.2700e1 3.1464e2 +# Range 0-300 + -Vm 48.07 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Heazlewoodite + Ni3S2 + 4 H+ + 0.5 O2 = H2O + 2 HS- + 3 Ni+2 + log_k 28.2477 + -delta_H -270.897 kJ/mol +# deltafH -203.012 kJ/mol + -analytic -3.5439e2 -1.1740e-1 2.1811e4 1.3919e2 3.4044e2 +# Range 0-300 + -Vm 40.95 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Hedenbergite + CaFe(SiO3)2 + 4 H+ = Ca+2 + Fe+2 + 2 H2O + 2 SiO2 + log_k 19.6060 + -delta_H -124.507 kJ/mol +# deltafH -678.276 kcal/mol + -analytic -1.9473e1 1.5288e-3 1.2910e4 2.1729 -9.0058e5 +# Range 0-350 + -Vm 68.27 +# Extrapol supcrt92 +# Ref HDN+78 + +Hematite + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k 0.1086 + -delta_H -129.415 kJ/mol +# deltafH -197.72 kcal/mol + -analytic -2.2015e2 -6.0290e-2 1.1812e4 8.0253e1 1.8438e2 +# Range 0-350 + -Vm 30.274 +# Extrapol supcrt92 +# Ref HDN+78 + +Hercynite + FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O + log_k 28.8484 + -delta_H -345.961 kJ/mol +# deltafH -1966.45 kJ/mol + -analytic -3.1848e2 -7.9501e-2 2.5892e4 1.1483e2 4.0412e2 +# Range 0-300 + -Vm 40.75 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Hillebrandite + Ca2SiO3(OH)2:0.17H2O + 4 H+ = SiO2 + 2 Ca+2 + 3.17 H2O + log_k 36.8190 + -delta_H -203.074 kJ/mol +# deltafH -637.404 kcal/mol + -analytic -1.9360e1 -7.5176e-3 1.1947e4 8.0558 -1.4504e5 +# Range 0-300 + -Vm 71.79 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Huntite + CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- + log_k 10.3010 + -delta_H -171.096 kJ/mol +# deltafH -1082.6 kcal/mol + -analytic -6.5e2 -1.9671e-1 2.4815e4 2.5688e2 3.8740e2 +# Range 0-350 + -Vm 122.9 +# Extrapol supcrt92 +# Ref HDN+78 + +Hydromagnesite + Mg5(CO3)4(OH)2:4H2O + 6 H+ = 4 HCO3- + 5 Mg+2 + 6 H2O + log_k 30.8539 + -delta_H -289.696 kJ/mol +# deltafH -1557.09 kcal/mol + -analytic -7.9288e2 -2.1448e-1 3.6749e4 3.0888e2 5.7367e2 +# Range 0-350 + -Vm 208.8 +# Extrapol supcrt92 +# Ref HDN+78 + +Hydrophilite + CaCl2 = Ca+2 + 2 Cl- + log_k 11.7916 + -delta_H -81.4545 kJ/mol +# deltafH -795.788 kJ/mol + -analytic -2.2278e2 -8.1414e-2 9.0298e3 9.2349e1 1.4097e2 +# Range 0-300 + -Vm 49.99 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Hydroxyapatite + Ca5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 + log_k -3.0746 + -delta_H -191.982 kJ/mol +# deltafH -6685.52 kJ/mol + -analytic -8.5221e2 -2.9430e-1 2.8125e4 3.4044e2 4.3911e2 +# Range 0-300 + -Vm 128.9 +# Extrapol Cp integration +# Ref RHF79 + +Ice + H2O = H2O + log_k 0.1387 + -delta_H 6.74879 kJ/mol +# deltafH -69.93 kcal/mol + -analytic -2.3260e1 4.7948e-4 7.7351e2 8.3499 1.3143e1 +# Range 0-200 + -Vm 19.635 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87kee/rup + +Ilmenite + FeTiO3 + 2 H+ + H2O = Fe+2 + Ti(OH)4 + log_k 0.9046 +# deltafH -1236.65 kJ/mol + -Vm 32.15 # Webmineral.com +# Ref RHF79 + +Jadeite + NaAl(SiO3)2 + 4 H+ = Al+3 + Na+ + 2 H2O + 2 SiO2 + log_k 8.3888 + -delta_H -84.4415 kJ/mol +# deltafH -722.116 kcal/mol + -analytic 1.5934 5.0757e-3 9.5602e3 -7.0164 -8.4454e5 +# Range 0-350 + -Vm 60.4 +# Extrapol supcrt92 +# Ref HDN+78 + +Jarosite + KFe3(SO4)2(OH)6 + 6 H+ = K+ + 2 SO4-2 + 3 Fe+3 + 6 H2O + log_k -9.3706 + -delta_H -191.343 kJ/mol +# deltafH -894.79 kcal/mol + -analytic -1.0813e2 -5.0381e-2 9.6893e3 3.2832e1 1.6457e2 +# Range 0-200 + -Vm 162.07 # Webmineral.com +# Extrapol Constant H approx +# Ref 75kas/bor + +K + K + H+ + 0.25 O2 = 0.5 H2O + K+ + log_k 70.9861 + -delta_H -392.055 kJ/mol +# deltafH 0 kJ/mol + -analytic -3.1102e1 -1.0003e-2 2.1338e4 1.3534e1 3.3296e2 +# Range 0-300 + -Vm 45.94 # Webelements.com +# Extrapol Cp integration +# Ref CWM89 + + +K-Feldspar + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k -0.2753 + -delta_H -23.9408 kJ/mol +# deltafH -949.188 kcal/mol + -analytic -1.0684 1.3111e-2 1.1671e4 -9.9129 -1.5855e6 +# Range 0-350 + -Vm 108.87 +# Extrapol supcrt92 +# Ref HDN+78 + +K2O + K2O + 2 H+ = H2O + 2 K+ + log_k 84.0405 + -delta_H -427.006 kJ/mol +# deltafH -86.8 kcal/mol + -analytic -1.8283e1 -5.2255e-3 2.3184e4 1.0553e1 3.6177e2 +# Range 0-350 + -Vm 40.085 # gfw/density +# Extrapol supcrt92 +# Ref HDN+78 + +KAl(SO4)2 + KAl(SO4)2 = Al+3 + K+ + 2 SO4-2 + log_k 3.3647 + -delta_H -139.485 kJ/mol +# deltafH -2470.29 kJ/mol + -analytic -4.2785e2 -1.6303e-1 1.5311e4 1.7312e2 2.3904e2 +# Range 0-300 + -Vm 146.71 # gfw/density +# Extrapol Cp integration +# Ref RHF79 + +Kalsilite + KAlSiO4 + 4 H+ = Al+3 + K+ + SiO2 + 2 H2O + log_k 10.8987 + -delta_H -108.583 kJ/mol +# deltafH -509.408 kcal/mol + -analytic -6.7595 -7.4301e-3 6.5380e3 1.8999e-1 -2.2880e5 +# Range 0-350 + -Vm 59.89 +# Extrapol supcrt92 +# Ref HDN+78 + +Kaolinite + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 SiO2 + 5 H2O + log_k 6.8101 + -delta_H -151.779 kJ/mol +# deltafH -982.221 kcal/mol + -analytic 1.6835e1 -7.8939e-3 7.7636e3 -1.2190e1 -3.2354e5 +# Range 0-350 + -Vm 99.52 +# Extrapol supcrt92 +# Ref HDN+78 differ by 1.6 log K at 0C, 0.4 log K at 350C + +KerogenC128 + C128H68O7 + 141.5 O2 = 128 CO2 + 34 H2O + log_k 10740.654 + -delta_H -14623.902 kcal/mol + -analytic 23405.37 -54.726 0 0 0 0.041 +# Range 0-350 + -Vm 1320.7 +# Extrapol supcrt92 +# Ref RH98, Hel+09 + +KerogenC292 + C292H288O12 + 358 O2 = 292 CO2 + 144 H2O + log_k 27153.69 + -delta_H -36994.127 kcal/mol + -analytic 59184.26 -138.37 0 0 0 0.10 +# Range 0-350 + -Vm 3398.2 +# Extrapol supcrt92 +# Ref RH98, Hel+09 + +KerogenC515 + C515H596O72 + 628 O2 = 515 CO2 + 298 H2O + log_k 48112.16 + -delta_H -65346.703 kcal/mol + -analytic 104660.55 -244.27 0 0 0 0.183 +# Range 0-350 + -Vm 6989.3 +# Extrapol supcrt92 +# Ref RH98, Hel+09 + +Kyanite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 15.6740 + -delta_H -230.919 kJ/mol +# deltafH -616.897 kcal/mol + -analytic -7.3335e1 -3.2853e-2 1.2166e4 2.3412e1 1.8986e2 +# Range 0-175 + -Vm 44.09 +# Extrapol supcrt92 +# Ref HDN+78 + +Larnite + Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O + log_k 38.4665 + -delta_H -227.061 kJ/mol +# deltafH -551.74 kcal/mol + -analytic 2.6900e1 -2.1833e-3 1.0900e4 -9.5257 -7.2537e4 +# Range 0-300 + -Vm 51.6 # HDN+78 +# Extrapol Cp integration +# Ref 82sar/bar + +Lawrencite + FeCl2 = Fe+2 + 2 Cl- + log_k 9.0945 + -delta_H -84.7665 kJ/mol +# deltafH -341.65 kJ/mol + -analytic -2.2798e2 -8.1819e-2 9.2620e3 9.3097e1 1.4459e2 +# Range 0-300 + -Vm 40.31 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Lawsonite + CaAl2Si2O7(OH)2:H2O + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 6 H2O + log_k 22.2132 + -delta_H -244.806 kJ/mol +# deltafH -1158.1 kcal/mol + -analytic 1.3995e1 -1.7668e-2 1.0119e4 -8.3100 1.5789e2 +# Range 0-350 + -Vm 101.32 +# Extrapol supcrt92 +# Ref HDN+78 + +Li + Li + H+ +0.25 O2 = 0.5 H2O + Li+ + log_k 72.7622 + -delta_H -418.339 kJ/mol +# deltafH 0 kJ/mol + -analytic -1.0227e2 -1.8118e-2 2.6262e4 3.8056e1 -1.6166e5 +# Range 0-300 + -Vm 13.017 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Lime + CaO + 2 H+ = Ca+2 + H2O + log_k 32.5761 + -delta_H -193.832 kJ/mol +# deltafH -151.79 kcal/mol + -analytic -7.2686e1 -1.7654e-2 1.2199e4 2.8128e1 1.9037e2 +# Range 0-350 + -Vm 16.764 +# Extrapol supcrt92 +# Ref HDN+78 + +Linnaeite + Co3S4 + 4 H+ = Co+2 + 2 Co+3 + 4 HS- + log_k -106.9017 + -delta_H 420.534 kJ/mol +# deltafH -85.81 kcal/mol + -analytic -6.0034e2 -2.0179e-1 -9.2145e3 2.3618e2 -1.4361e2 +# Range 0-300 + -Vm 63.55 # Webmineral.com +# Extrapol Cp integration +# Ref 78vau/cra + +Lizardite + Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O + log_k 30.560 + -analytic 7.886e1 -2.108e-1 0 0 0 1.637e-4 +# Range 0-300 + -Vm 107.31 +# Extrapol supcrt92 +# Ref Wilson+06 + +Lopezite + K2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 K+ + log_k -17.4366 + -delta_H 81.9227 kJ/mol +# deltafH -493.003 kcal/mol + -analytic 7.8359e1 -2.2908e-2 -9.3812e3 -2.3245e1 -1.5933e2 +# Range 0-200 + -Vm 109.93 # thermo.com.V8.R6+.tdat +# Extrapol Constant H Approx +# Ref 76del/hal + +Magnesiochromite + MgCr2O4 + 8 H+ = Mg+2 + 2 Cr+3 + 4 H2O + log_k 21.6927 + -delta_H -302.689 kJ/mol +# deltafH -1783.6 kJ/mol + -analytic -1.7376e2 -8.7429e-3 2.1600e4 5.0762e1 3.6685e2 +# Range 0-200 + -Vm 43.564 # thermo.com.V8.R6+.tdat +# Extrapol Constant H Approx +# Ref WEP+82 + +Magnesite + MgCO3 + H+ = HCO3- + Mg+2 + log_k 2.2936 + -delta_H -44.4968 kJ/mol +# deltafH -265.63 kcal/mol + -analytic -1.6665e2 -4.9469e-2 6.4344e3 6.5506e1 1.0045e2 +# Range 0-350 + -Vm 28.018 +# Extrapol supcrt92 +# Ref HDN+78 + +Magnetite + Fe3O4 + 8 H+ = Fe+2 + 2 Fe+3 + 4 H2O + log_k 10.4724 + -delta_H -216.597 kJ/mol +# deltafH -267.25 kcal/mol + -analytic -3.0510e2 -7.9919e-2 1.8709e4 1.1178e2 2.9203e2 +# Range 0-350 + -Vm 44.524 +# Extrapol supcrt92 +# Ref HDN+78 + +Malachite + Cu2CO3(OH)2 + 3 H+ = HCO3- + 2 Cu+2 + 2 H2O + log_k 5.9399 + -delta_H -76.2827 kJ/mol +# deltafH -251.9 kcal/mol + -analytic -2.7189e2 -6.9454e-2 1.1451e4 1.0511e2 1.7877e2 +# Range 0-350 + -Vm 54.86 +# Extrapol supcrt92 +# Ref HDN+78 + +Manganosite + MnO + 2 H+ = H2O + Mn+2 + log_k 17.9240 + -delta_H -121.215 kJ/mol +# deltafH -92.07 kcal/mol + -analytic -8.4114e1 -1.8490e-2 8.7792e3 3.1561e1 1.3702e2 +# Range 0-350 + -Vm 13.221 +# Extrapol supcrt92 +# Ref HDN+78 + +Margarite + CaAl4Si2O10(OH)2 + 14 H+ = Ca+2 + 2 SiO2 + 4 Al+3 + 8 H2O + log_k 41.0658 + -delta_H -522.192 kJ/mol +# deltafH -1485.8 kcal/mol + -analytic -2.3138e2 -8.2788e-2 3.0154e4 7.9148e1 4.7060e2 +# Range 0-350 + -Vm 129.4 +# Extrapol supcrt92 +# Ref HDN+78 differ by 3.3 log K at 0C, 1.1 log K at 350C + +Maximum_Microcline + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k -0.2753 + -delta_H -23.9408 kJ/mol +# deltafH -949.188 kcal/mol + -analytic -9.4387 1.3561e-2 1.2656e4 -7.4925 -1.6795e6 +# Range 0-350 + -Vm 108.741 +# Extrapol supcrt92 +# Ref HDN+78 + +Mayenite + Ca12Al14O33 + 66 H+ = 12 Ca+2 + 14 Al+3 + 33 H2O + log_k 494.2199 + -delta_H -4056.77 kJ/mol +# deltafH -4644 kcal/mol + -analytic -1.4778e3 -2.9898e-1 2.4918e5 4.9518e2 4.2319e3 +# Range 0-200 + -Vm 517.41 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +Melanterite + FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O + log_k -2.3490 + -delta_H 11.7509 kJ/mol +# deltafH -3014.48 kJ/mol + -analytic -2.6230e2 -7.2469e-2 6.5854e3 1.0484e2 1.0284e2 +# Range 0-300 + -Vm 146.48 # Marion+08 +# Extrapol Cp integration +# Ref RHF79 + +Merwinite + MgCa3(SiO4)2 + 8 H+ = Mg+2 + 2 SiO2 + 3 Ca+2 + 4 H2O + log_k 68.5140 + -delta_H -430.069 kJ/mol +# deltafH -1090.8 kcal/mol + -analytic -2.2524e2 -4.2525e-2 3.5619e4 7.9984e1 -9.8259e5 +# Range 0-350 + -Vm 104.4 +# Extrapol supcrt92 +# Ref HDN+78 + +Mg + Mg + 2 H+ + 0.5 O2 = H2O + Mg+2 + log_k 122.5365 + -delta_H -745.731 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.5988e1 -1.9356e-2 4.0318e4 2.3862e1 6.2914e2 +# Range 0-300 + -Vm 13.996 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +MgOHCl + MgOHCl + H+ = Cl- + H2O + Mg+2 + log_k 15.9138 + -delta_H -118.897 kJ/mol +# deltafH -191.2 kcal/mol + -analytic -1.6614e2 -4.9715e-2 1.0311e4 6.5578e1 1.6093e2 +# Range 0-300 + -Vm 33.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 73bar/kna + +MgSO4 + MgSO4 = Mg+2 + SO4-2 + log_k 4.8781 + -delta_H -90.6421 kJ/mol +# deltafH -1284.92 kJ/mol + -analytic -2.2439e2 -7.9688e-2 9.3058e3 8.9622e1 1.4527e2 +# Range 0-300 + -Vm 45.25 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Millerite + NiS + H+ = HS- + Ni+2 + log_k -8.0345 + -delta_H 12.089 kJ/mol +# deltafH -82.171 kJ/mol + -analytic -1.4848e2 -4.8834e-2 2.6981e3 5.8976e1 4.2145e1 +# Range 0-300 + -Vm 16.89 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Minnesotaite + Fe3Si4O10(OH)2 + 6 H+ = 3 Fe+2 + 4 H2O + 4 SiO2 + log_k 13.9805 + -delta_H -105.211 kJ/mol +# deltafH -1153.37 kcal/mol + -analytic -1.8812e1 1.7261e-2 1.9804e4 -6.4410 -2.0433e6 +# Range 0-300 + -Vm 147.86 # HDN+78 +# Extrapol Cp integration +# Ref 78wol, Wilson+06 differ by 2.6 log K at 0C, 1.6 log K at 350C + +Mirabilite + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + log_k -1.1398 + -delta_H 79.4128 kJ/mol +# deltafH -4328 kJ/mol + -analytic -2.1877e2 -3.6692e-3 5.9214e3 8.0361e1 1.0063e2 +# Range 0-200 + -Vm 219.80 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref RHF79 + +Mn + Mn + 2 H+ + 0.5 O2 = H2O + Mn+2 + log_k 82.9505 + -delta_H -500.369 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.5558e1 -2.0429e-2 2.7571e4 2.5098e1 4.3024e2 +# Range 0-300 + -Vm 7.354 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Mn(OH)2(am) + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + log_k 15.3102 + -delta_H -97.1779 kJ/mol +# deltafH -695.096 kJ/mol + -analytic -7.8518e1 -7.5357e-3 8.0198e3 2.7955e1 1.3621e2 +# Range 0-200 + -Vm 22.36 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +MnCl2:2H2O + MnCl2:2H2O = Mn+2 + 2 Cl- + 2 H2O + log_k 4.0067 + -delta_H -34.4222 kJ/mol +# deltafH -1092.01 kJ/mol + -analytic -6.2823e1 -2.3959e-2 2.9931e3 2.5834e1 5.0850e1 +# Range 0-200 + -Vm 71.12 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +MnCl2:4H2O + MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O + log_k 2.7563 + -delta_H -10.7019 kJ/mol +# deltafH -1687.41 kJ/mol + -analytic -1.1049e2 -2.3376e-2 4.0458e3 4.3097e1 6.8742e1 +# Range 0-200 + -Vm 98.46 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +MnCl2:H2O + MnCl2:H2O = H2O + Mn+2 + 2 Cl- + log_k 5.5517 + -delta_H -50.8019 kJ/mol +# deltafH -789.793 kJ/mol + -analytic -4.5051e1 -2.5923e-2 2.8739e3 1.9674e1 4.8818e1 +# Range 0-200 + -Vm 42.27 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +MnSO4 + MnSO4 = Mn+2 + SO4-2 + log_k 2.6561 + -delta_H -64.8718 kJ/mol +# deltafH -1065.33 kJ/mol + -analytic -2.3088e2 -8.2694e-2 8.1653e3 9.3256e1 1.2748e2 +# Range 0-300 + -Vm 46.46 # gfw/density +# Extrapol Cp integration +# Ref RHF79 + +Mo + Mo + 1.5 O2 + H2O = MoO4-2 + 2 H+ + log_k 109.3230 + -delta_H -693.845 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.0021e2 -8.3006e-2 4.1629e4 8.0219e1 -3.4570e5 +# Range 0-300 + -Vm 9.387 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Molysite + FeCl3 = Fe+3 + 3 Cl- + log_k 13.5517 + -delta_H -151.579 kJ/mol +# deltafH -399.24 kJ/mol + -analytic -3.1810e2 -1.2357e-1 1.3860e4 1.3010e2 2.1637e2 +# Range 0-300 + -Vm 55.86 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Monohydrocalcite + CaCO3:H2O + H+ = Ca+2 + H2O + HCO3- + log_k 2.6824 + -delta_H -20.5648 kJ/mol +# deltafH -1498.29 kJ/mol + -analytic -7.2614e1 -1.7217e-2 3.1850e3 2.8185e1 5.4111e1 +# Range 0-200 + -Vm 49.62 # Webmineral.com +# Extrapol Constant H approx +# Ref RHF79 + +Monticellite + CaMgSiO4 + 4 H+ = Ca+2 + Mg+2 + SiO2 + 2 H2O + log_k 29.5852 + -delta_H -195.711 kJ/mol +# deltafH -540.8 kcal/mol + -analytic 1.5730e1 -3.5567e-3 9.0789e3 -6.3007 1.4166e2 +# Range 0-300 + -Vm 51.47 +# Extrapol supcrt92 +# Ref HDN+78 + +Montmor-Ca + Ca.175Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.175 Ca+2 + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.4952 + -delta_H -100.154 kJ/mol +# deltafH -1361.5 kcal/mol + -analytic 2.459e1 -9.080e-2 0 0 0 5.223e-5 +# Range 0-300 + -Vm 136.007 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match + +Montmor-K + K.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 K+ + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.1423 + -delta_H -88.184 kJ/mol +# deltafH -1362.83 kcal/mol + -analytic 2.022e1 -7.624e-2 0 0 0 4.102e-5 +# Range 0-300 + -Vm 140.140 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match + +Montmor-Mg + Mg.525Al1.65Si4O10(OH)2 + 6 H+ = 0.525 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.3879 + -delta_H -102.608 kJ/mol +# deltafH -1357.87 kcal/mol + -analytic 2.381e1 -9.031e-2 0 0 0 5.203e-5 +# Range 0-300 + -Vm 135.042 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match + +Montmor-Na + Na.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 Mg+2 + 0.35 Na+ + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.4844 + -delta_H -93.2165 kJ/mol +# deltafH -1360.69 kcal/mol + -analytic 2.348e1 -8.604e-2 0 0 0 4.951e-5 +# Range 0-300 + -Vm 137.449 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match, but differ from Wilson+06 by 3.4 log K at 0C, 1.7 log K at 300C + +Morenosite + NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O + log_k -2.0140 + -delta_H 12.0185 kJ/mol +# deltafH -2976.46 kJ/mol + -analytic -2.6654e2 -7.2132e-2 6.7983e3 1.0636e2 1.0616e2 +# Range 0-300 + -Vm 144.17 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Muscovite + KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 SiO2 + 6 H2O + log_k 13.5858 + -delta_H -243.224 kJ/mol +# deltafH -1427.41 kcal/mol + -analytic 3.3085e1 -1.2425e-2 1.2477e4 -2.0865e1 -5.4692e5 +# Range 0-350 + -Vm 140.71 +# Extrapol supcrt92 +# Ref HDN+78 + +Na + Na + H+ + 0.25 O2 = 0.5 H2O + Na+ + log_k 67.3804 + -delta_H -380.185 kJ/mol +# deltafH 0 kJ/mol + -analytic -4.0458e1 -8.7899e-3 2.1223e4 1.5927e1 -1.2715e4 +# Range 0-300 + -Vm 23.812 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Na2CO3 + Na2CO3 + H+ = HCO3- + 2 Na+ + log_k 11.1822 + -delta_H -39.8526 kJ/mol +# deltafH -1130.68 kJ/mol + -analytic -1.5495e2 -4.3374e-2 6.4821e3 6.3571e1 1.0119e2 +# Range 0-300 + -Vm 41.86 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Na2CO3:7H2O + Na2CO3:7H2O + H+ = HCO3- + 2 Na+ + 7 H2O + log_k 9.9459 + -delta_H 27.7881 kJ/mol +# deltafH -3199.19 kJ/mol + -analytic -2.0593e2 -3.4509e-3 8.1601e3 7.6594e1 1.3864e2 +# Range 0-200 + -Vm 153.71 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Na2Cr2O7 + Na2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 Na+ + log_k -10.1597 + -delta_H 21.9702 kJ/mol +# deltafH -473 kcal/mol + -analytic 4.4885e1 -2.4919e-2 -5.0321e3 -1.2430e1 -8.5468e1 +# Range 0-200 + -Vm 103.96 # gfw/density +# Extrapol Constant H approx +# Ref 76del/hal + +Na2CrO4 + Na2CrO4 = CrO4-2 + 2 Na+ + log_k 2.9103 + -delta_H -19.5225 kJ/mol +# deltafH -320.8 kcal/mol + -analytic 5.4985 -9.9008e-3 1.0510e2 +# Range 0-200 + -Vm 59.48 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +Na2O + Na2O + 2 H+ = H2O + 2 Na+ + log_k 67.4269 + -delta_H -351.636 kJ/mol +# deltafH -99.14 kcal/mol + -analytic -6.3585e1 -8.4695e-3 2.0923e4 2.5601e1 3.2651e2 +# Range 0-350 + -Vm 25 +# Extrapol supcrt92 +# Ref HDN+78 + +Na2SiO3 + Na2SiO3 + 2 H+ = H2O + SiO2 + 2 Na+ + log_k 22.2418 + -delta_H -82.7093 kJ/mol +# deltafH -373.19 kcal/mol + -analytic -3.4928e1 5.6905e-3 1.0284e4 1.1197e1 -6.0134e5 +# Range 0-300 + -Vm 50.86 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 73bar/kna + +Na2U2O7 + Na2U2O7 + 6 H+ = 2 Na+ + 2 UO2+2 + 3 H2O + log_k 22.5917 + -delta_H -172.314 kJ/mol +# deltafH -3203.8 kJ/mol + -analytic -8.6640e1 -1.0903e-2 1.1841e4 2.9406e1 1.8479e2 +# Range 0-300 + -Vm 95.34 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +NaFeO2 + NaFeO2 + 4 H+ = Fe+3 + Na+ + 2 H2O + log_k 19.8899 + -delta_H -163.339 kJ/mol +# deltafH -698.218 kJ/mol + -analytic -7.0047e1 -9.6226e-3 1.0647e4 2.3071e1 1.8082e2 +# Range 0-200 + -Vm 33.48 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +NaUO3 + NaUO3 + 2 H+ = H2O + Na+ + UO2+ + log_k 8.3371 + -delta_H -56.365 kJ/mol +# deltafH -1494.9 kJ/mol + -analytic -3.6363e1 7.0505e-4 4.5359e3 1.1828e1 7.0790e1 +# Range 0-300 + -Vm 42.56 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +Nahcolite + NaHCO3 = HCO3- + Na+ + log_k -0.1118 + -delta_H 17.0247 kJ/mol +# deltafH -226.4 kcal/mol + -analytic -2.2282e2 -5.9693e-2 5.4887e3 8.9744e1 8.5712e1 +# Range 0-300 + -Vm 38.62 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 73bar/kna + +Nantokite + CuCl = Cl- + Cu+ + log_k -6.7623 + -delta_H 41.9296 kJ/mol +# deltafH -137.329 kJ/mol + -analytic -2.2442e1 -1.1201e-2 -1.8709e3 1.0221e1 -3.1763e1 +# Range 0-200 + -Vm 23.92 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Natron + Na2CO3:10H2O + H+ = HCO3- + 2 Na+ + 10 H2O + log_k 9.6102 + -delta_H 50.4781 kJ/mol +# deltafH -4079.39 kJ/mol + -analytic -1.9981e2 -2.9247e-2 5.2937e3 8.0973e1 8.2662e1 +# Range 0-300 + -Vm 195.99 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Natrosilite + Na2Si2O5 + 2 H+ = H2O + 2 Na+ + 2 SiO2 + log_k 18.1337 + -delta_H -51.7686 kJ/mol +# deltafH -590.36 kcal/mol + -analytic -2.7628e1 1.6865e-2 1.3302e4 4.2356 -1.2828e6 +# Range 0-300 + -Vm 72.57 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 77bar/kna + +Nepheline + NaAlSiO4 + 4 H+ = Al+3 + Na+ + SiO2 + 2 H2O + log_k 13.8006 + -delta_H -135.068 kJ/mol +# deltafH -500.241 kcal/mol + -analytic -2.4856e1 -8.8171e-3 8.5653e3 6.0904 -2.2786e5 +# Range 0-350 + -Vm 54.16 +# Extrapol supcrt92 +# Ref HDN+78 + +Nesquehonite + MgCO3:3H2O + H+ = HCO3- + Mg+2 + 3 H2O + log_k 4.9955 + -delta_H -36.1498 kJ/mol +# deltafH -472.576 kcal/mol + -analytic 1.3771e2 -6.0397e-2 -3.5049e4 -1.8831e1 4.4213e6 +# Range 0-50 + -Vm 74.79 +# Extrapol supcrt92 +# Ref HDN+78 + +NH4Cl + NH4Cl = NH4+ + Cl- + log_k 1.3252 + -analytic -3.078 1.550e-2 0 0 0 -3.451e-6 +# Range 0-30 + -Vm 34.96 +# Extrapol Marion+12 +# Ref Marion+12, WangLi11 match + +NH4-feldspar # Buddingtonite (sometimes with +0.5 H2O, especially at low temp) + NH4AlSi3O8 + 4H+ = NH4+ + Al+3 + 3 SiO2 + 2 H2O + log_k -2.7243 + -analytic -7.434e1 3.080e-1 0 0 0 -2.270e-4 +# Range 25-325 + -Vm 114.78 # Webmineral.com (Hovis04: 109.08-112.23) +# Extrapol N17 +# Ref Wat81 + +NH4HCO3 + NH4HCO3 = NH4+ + HCO3- + log_k -0.0207 + -analytic -1.587e1 9.703e-2 0 0 0 -1.472e-4 +# Range 0-40 + -Vm 50.04 +# Extrapol Marion+12 +# Ref Marion+12 + +NH4-muscovite # Tobelite + NH4Al3Si3O10(OH)2 + 10 H+ = NH4+ + 3 Al+3 + 3 SiO2 + 6 H2O + log_k 6.8109 + -analytical -6.638e1 3.170e-1 0 0 0 -2.386e-4 +# Range 25-325 + -Vm 146.07 # Hovis04 +# Extrapol N17 +# Ref Wat81 + +Ni + Ni + 2 H+ + 0.5 O2 = H2O + Ni+2 + log_k 50.9914 + -delta_H -333.745 kJ/mol +# deltafH 0 kcal/mol + -analytic -5.8308e1 -2.0133e-2 1.8444e4 2.1590e1 2.8781e2 +# Range 0-350 + -Vm 6.588 +# Extrapol supcrt92 +# Ref HDN+78 + +Ni(OH)2 + Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O + log_k 12.7485 + -delta_H -95.6523 kJ/mol +# deltafH -529.998 kJ/mol + -analytic -6.5279e1 -5.9499e-3 7.3471e3 2.2290e1 1.2479e2 +# Range 0-200 + -Vm 22.34 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Ni2SiO4 + Ni2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Ni+2 + log_k 14.3416 + -delta_H -127.629 kJ/mol +# deltafH -341.705 kcal/mol + -analytic -4.0414e1 -1.1194e-2 9.6515e3 1.2026e1 -3.6336e5 +# Range 0-300 + -Vm 42.61 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +NiCl2 + NiCl2 = Ni+2 + 2 Cl- + log_k 8.6113 + -delta_H -82.7969 kJ/mol +# deltafH -305.336 kJ/mol + -analytic -1.2416 -2.3139e-2 2.6529e3 3.1696 4.5052e1 +# Range 0-200 + -Vm 36.70 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +NiCl2:2H2O + NiCl2:2H2O = Ni+2 + 2 Cl- + 2 H2O + log_k 3.9327 + -delta_H -37.6746 kJ/mol +# deltafH -922.135 kJ/mol + -analytic -4.8814e1 -2.2602e-2 2.5951e3 2.0518e1 4.4086e1 +# Range 0-200 + -Vm 64.07 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +NiSO4 + NiSO4 = Ni+2 + SO4-2 + log_k 5.3197 + -delta_H -90.5092 kJ/mol +# deltafH -873.066 kJ/mol + -analytic -1.8878e2 -7.6403e-2 7.9412e3 7.6866e1 1.2397e2 +# Range 0-300 + -Vm 42.05 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +NiSO4:6H2O(alpha) + NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O + log_k -2.0072 + -delta_H 4.37983 kJ/mol +# deltafH -2682.99 kJ/mol + -analytic -1.1937e2 -1.3785e-2 4.1543e3 4.3454e1 7.0587e1 +# Range 0-200 + -Vm 126.6 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Nickelbischofite + NiCl2:6H2O = Ni+2 + 2 Cl- + 6 H2O + log_k 3.1681 + -delta_H 0.064088 kJ/mol +# deltafH -2103.23 kJ/mol + -analytic -1.4340e2 -2.1257e-2 5.1858e3 5.4759e1 8.8112e1 +# Range 0-200 + -Vm 123.15 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Ningyoite + CaUP2O8:2H2O + 2 H+ = Ca+2 + U+4 + 2 H2O + 2 HPO4-2 + log_k -29.7931 + -delta_H -36.4769 kJ/mol +# deltafH -1016.65 kcal/mol + -analytic -1.0274e2 -4.9041e-2 1.7779e3 3.2973e1 3.0227e1 +# Range 0-200 + -Vm 116.77 # Webmineral.com +# Extrapol Constant H approx +# Ref 78lan + +Niter + KNO3 = K+ + NO3- + log_k -0.2061 + -delta_H 35.4794 kJ/mol +# deltafH -494.46 kJ/mol + -analytic -6.5607e1 -2.8165e-2 -4.0131e2 3.0361e1 -6.2425 +# Range 0-300 + -Vm 48.04 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Nontronite-Ca + Ca.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.5822 + -delta_H -38.138 kJ/mol +# deltafH -1166.7 kcal/mol + -analytic 3.697 -4.892e-2 0 0 0 1.489e-5 +# Range 0-300 + -Vm 137.780 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 2.6 log K at 0C, 0.2 log K at 300C + +Nontronite-K + K.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.8648 + -delta_H -26.5822 kJ/mol +# deltafH -1167.93 kcal/mol + -analytic -1.959 -3.115e-2 0 0 0 1.139e-6 +# Range 0-300 + -Vm 141.913 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 1.1 log K at 0C, 0.5 log K at 300C + +Nontronite-Mg + Mg.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.6200 + -delta_H -41.1779 kJ/mol +# deltafH -1162.93 kcal/mol + -analytic 2.476 -4.730e-2 0 0 0 1.382e-5 +# Range 0-300 + -Vm 136.815 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol + +Nontronite-Na + Na.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.5263 + -delta_H -31.5687 kJ/mol +# deltafH -1165.8 kcal/mol + -analytic 1.106 -4.045e-2 0 0 0 9.229e-6 +# Range 0-300 + -Vm 139.221 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 1.7 log K at 0C, 0.2 log K at 300C + +Okenite + CaSi2O4(OH)2:H2O + 2 H+ = Ca+2 + 2 SiO2 + 3 H2O + log_k 10.3816 + -delta_H -19.4974 kJ/mol +# deltafH -749.641 kcal/mol + -analytic -7.7353e1 1.5091e-2 1.3023e4 2.1337e1 -1.1831e6 +# Range 0-300 + -Vm 94.77 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +P + P + 1.5 H2O + 1.25 O2 = HPO4-2 + 2 H+ + log_k 132.1032 + -delta_H -848.157 kJ/mol +# deltafH 0 kJ/mol + -analytic -9.2727e1 -6.8342e-2 4.3465e4 4.0156e1 6.7826e2 +# Range 0-300 + -Vm 17.2 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Paragonite + NaAl3Si3O10(OH)2 + 10 H+ = Na+ + 3 Al+3 + 3 SiO2 + 6 H2O + log_k 17.5220 + -delta_H -275.056 kJ/mol +# deltafH -1416.96 kcal/mol + -analytic 3.5507e1 -1.0720e-2 1.3519e4 -2.2283e1 -4.5657e5 +# Range 0-350 + -Vm 132.53 +# Extrapol supcrt92 +# Ref HDN+78, differ by 2.5 log K at 0C, 0.6 log K at 350C, but match Wilson+06 + +Pargasite + NaCa2Al3Mg4Si6O22(OH)2 + 22 H+ = Na+ + 2 Ca+2 + 3 Al+3 + 4 Mg+2 + 6 SiO2 + 12 H2O + log_k 101.9939 + -delta_H -880.205 kJ/mol +# deltafH -3016.62 kcal/mol + -analytic -6.7889e1 -3.7817e-2 5.0493e4 9.2705 -1.0163e6 +# Range 0-350 + -Vm 273.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Periclase + MgO + 2 H+ = H2O + Mg+2 + log_k 21.3354 + -delta_H -150.139 kJ/mol +# deltafH -143.8 kcal/mol + -analytic -8.8465e1 -1.8390e-2 1.0414e4 3.2469e1 1.6253e2 +# Range 0-350 + -Vm 11.248 +# Extrapol supcrt92 +# Ref HDN+78 + +Petalite + LiAlSi4O10 + 4 H+ = Al+3 + Li+ + 2 H2O + 4 SiO2 + log_k -3.8153 + -delta_H -13.1739 kJ/mol +# deltafH -4886.15 kJ/mol + -analytic -6.6355 2.4316e-2 1.5949e4 -1.3341e1 -2.2265e6 +# Range 0-300 + -Vm 128.4 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Phlogopite + KAlMg3Si3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 SiO2 + 6 H2O + log_k 37.4400 + -delta_H -310.503 kJ/mol +# deltafH -1488.07 kcal/mol + -analytic -8.7730e1 -1.7253e-2 2.3748e4 2.4465e1 -8.9045e5 +# Range 0-350 + -Vm 149.66 +# Extrapol supcrt92 +# Ref HDN+78 + +Polydymite + Ni3S4 + 2 H+ = S2-2 + 2 HS- + 3 Ni+2 + log_k -48.9062 +# deltafH -78.014 kcal/mol + -analytic -1.8030e1 -4.6945e-2 -1.1557e4 8.8339 -1.9625e2 +# Range 0-200 + -Vm 64.14 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 78vau/cra + +Portlandite + Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O + log_k 22.5552 + -delta_H -128.686 kJ/mol +# deltafH -986.074 kJ/mol + -analytic -8.3848e1 -1.8373e-2 9.3154e3 3.2584e1 1.4538e2 +# Range 0-300 + -Vm 33.056 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Prehnite + Ca2Al2Si3O10(OH)2 + 10 H+ = 2 Al+3 + 2 Ca+2 + 3 SiO2 + 6 H2O + log_k 32.9305 + -delta_H -311.875 kJ/mol +# deltafH -1481.65 kcal/mol + -analytic -3.5763e1 -2.1396e-2 2.0167e4 6.3554 -7.4967e5 +# Range 0-350 + -Vm 140.33 +# Extrapol supcrt92 +# Ref HDN+78 + +Pseudowollastonite + CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 + log_k 13.9997 + -delta_H -79.4625 kJ/mol +# deltafH -388.9 kcal/mol + -analytic 2.6691e1 6.3323e-3 5.5723e3 -1.1822e1 -3.6038e5 +# Range 0-300 + -Vm 40.08 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 77bar/kna + +Pyridine + C5H5N + 6.25 O2 = 5 CO2 + 2.5 H2O + 0.5 N2 + log_k 490.7474 + -delta_H -669.9574 kcal/mol + -analytic 1071.04 -2.50773 0 0 0 0.00188 +# Range 0-350 + -Vm 64.4 +# Extrapol supcrt92 +# Ref Hel+98 + +Pyrite + FeS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Fe+2 + 1.75 HS- + log_k -24.6534 + -delta_H 109.535 kJ/mol +# deltafH -41 kcal/mol + -analytic -2.4195e2 -8.7948e-2 -6.2911e2 9.9248e1 -9.7454 +# Range 0-350 + -Vm 23.94 +# Extrapol supcrt92 +# Ref HDN+78 + +Pyrolusite + MnO2 = 0.5 Mn+2 + 0.5 MnO4-2 + log_k -17.6439 + -delta_H 83.3804 kJ/mol +# deltafH -520.031 kJ/mol + -analytic -1.1541e2 -4.1665e-2 -1.8960e3 4.7094e1 -2.9551e1 +# Range 0-300 + -Vm 18.38 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Pyrophyllite + Al2Si4O10(OH)2 + 6 H+ = 2 Al+3 + 4 H2O + 4 SiO2 + log_k 0.4397 + -delta_H -102.161 kJ/mol +# deltafH -1345.31 kcal/mol + -analytic 1.1066e1 1.2707e-2 1.6417e4 -1.9596e1 -1.8791e6 +# Range 0-350 + -Vm 126.6 +# Extrapol supcrt92 +# Ref HDN+78, Wilson+06 match + +Pyrrhotite + FeS + H+ = Fe+2 + HS- + log_k -3.7193 + -delta_H -7.9496 kJ/mol +# deltafH -24 kcal/mol + -analytic -1.5785e2 -5.2258e-2 3.9711e3 6.3195e1 6.2012e1 +# Range 0-350 + -Vm 18.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Quartz + SiO2 = SiO2 + log_k -3.9993 + -delta_H 32.949 kJ/mol +# deltafH -217.65 kcal/mol + -analytic 7.7698e-2 1.0612e-2 3.4651e3 -4.3551 -7.2138e5 +# Range 0-350 + -Vm 22.68 +# Extrapol supcrt92 +# Ref HDN+78 + +Rankinite + Ca3Si2O7 + 6 H+ = 2 SiO2 + 3 Ca+2 + 3 H2O + log_k 51.9078 + -delta_H -302.089 kJ/mol +# deltafH -941.7 kcal/mol + -analytic -9.6393e1 -1.6592e-2 2.4832e4 3.2541e1 -9.4630e5 +# Range 0-300 + -Vm 96.13 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 77bar/kna + +Rhodochrosite + MnCO3 + H+ = HCO3- + Mn+2 + log_k -0.1928 + -delta_H -21.3426 kJ/mol +# deltafH -212.521 kcal/mol + -analytic -1.6195e2 -4.9344e-2 5.0937e3 6.4402e1 7.9531e1 +# Range 0-350 + -Vm 31.075 +# Extrapol supcrt92 +# Ref HDN+78 + +Rhodonite + MnSiO3 + 2 H+ = H2O + Mn+2 + SiO2 + log_k 9.7301 + -delta_H -64.7121 kJ/mol +# deltafH -1319.42 kJ/mol + -analytic 2.0585e1 4.9941e-3 4.5816e3 -9.8212 -3.0658e5 +# Range 0-300 + -Vm 35.87 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Ripidolite + Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O + log_k 60.9638 + -delta_H -572.472 kJ/mol +# deltafH -1947.87 kcal/mol + -analytic 2.122e2 -6.025e-1 0 0 0 4.579e-4 +# Range 0-300 + -Vm 208.614 +# Extrapol supcrt92 +# Ref Catalano13 + +Rutherfordine + UO2CO3 + H+ = HCO3- + UO2+2 + log_k -4.1064 + -delta_H -19.4032 kJ/mol +# deltafH -1689.53 kJ/mol + -analytic -8.8224e1 -3.1434e-2 2.6675e3 3.4161e1 4.1650e1 +# Range 0-300 + -Vm 57.90 # Webmineral.com +# Extrapol Cp integration +# Ref 92gre/fug + +Rutile + TiO2 + 2 H2O = Ti(OH)4 + log_k -9.6452 +# deltafH -226.107 kcal/mol + -Vm 18.82 +# Ref RHF79 + +S + S + H2O = 0.5 O2 + H+ + HS- + log_k -45.0980 + -delta_H 263.663 kJ/mol +# deltafH 0 kJ/mol + -analytic -8.8928e1 -2.8454e-2 -1.1516e4 3.6747e1 -1.7966e2 +# Range 0-300 + -Vm 15.511 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Saleeite + Mg(UO2)2(PO4)2 + 2 H+ = Mg+2 + 2 HPO4-2 + 2 UO2+2 + log_k -19.4575 + -delta_H -110.816 kJ/mol +# deltafH -1189.61 kcal/mol + -analytic -6.0028e1 -4.4391e-2 3.9168e3 1.6428e1 6.6533e1 +# Range 0-200 + -Vm 285.77 # Webmineral.com +# Extrapol Constant H approx +# Ref 78lan + +Sanidine_high + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k 0.9239 + -delta_H -35.0284 kJ/mol +# deltafH -946.538 kcal/mol + -analytic -3.4889 1.4495e-2 1.2856e4 -9.8978 -1.6572e6 +# Range 0-350 + -Vm 109.008 +# Extrapol supcrt92 +# Ref HDN+78 + +Saponite-Fe-Ca + Ca.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 20.3624 + -analytic 5.992e1 -1.681e-1 0 0 0 1.174e-4 +# Range 0-300 + -Vm 143.506 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-Fe + Fe3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 18.9359 + -analytic 5.762e1 -1.630e-1 0 0 0 1.099e-4 +# Range 0-300 + -Vm 142.672 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-K + K.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 K+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 18.7937 + -analytic 5.427e1 -1.504e-1 0 0 0 1.037e-4 +# Range 0-300 + -Vm 147.639 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-Mg + Mg.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 19.5290 + -analytic 5.870e1 -1.665e-1 0 0 0 1.163e-4 +# Range 0-300 + -Vm 142.541 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-Na + Na.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 19.7977 + -analytic 5.733e1 -1.597e-1 0 0 0 1.117e-4 +# Range 0-300 + -Vm 144.947 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Mg-Ca + Ca.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.2900 + -delta_H -207.971 kJ/mol +# deltafH -1436.51 kcal/mol + -analytic 8.088e1 -2.233e-1 0 0 0 1.655e-4 +# Range 0-300 + -Vm 141.250 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol match + +Saponite-Mg-Fe + Fe.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 27.6789 + -analytic 7.825e1 -2.180e-1 0 0 0 1.612e-4 +# Range 0-300 + -Vm 140.416 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Mg-K + K.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.0075 + -delta_H -196.402 kJ/mol +# deltafH -1437.74 kcal/mol + -analytic 7.522e1 -2.055e-1 0 0 0 1.517e-4 +# Range 0-300 + -Vm 145.383 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 1.7 log K at 0C, 0.7 log K at 300C + +Saponite-Mg-Mg + Mg3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.2523 + -delta_H -210.822 kJ/mol +# deltafH -1432.79 kcal/mol + -analytic 7.965e1 -2.217e-1 0 0 0 1.644e-4 +# Range 0-300 + -Vm 140.285 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 2.2 log K at 0C, 0.6 log K at 300C + +Saponite-Mg-Na + Na.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.3459 + -delta_H -201.401 kJ/mol +# deltafH -1435.61 kcal/mol + -analytic 7.829e1 -2.148e-1 0 0 0 1.598e-4 +# Range 0-300 + -Vm 142.691 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 2.4 log K at 0C, 0.7 log K at 300C + +Sc + Sc + 3 H+ + 0.75 O2 = Sc+3 + 1.5 H2O + log_k 167.2700 + -delta_H -1033.87 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.6922e1 -2.9150e-2 5.4559e4 2.4189e1 8.5137e2 +# Range 0-300 + -Vm 15.038 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Scacchite + MnCl2 = Mn+2 + 2 Cl- + log_k 8.7785 + -delta_H -73.4546 kJ/mol +# deltafH -481.302 kJ/mol + -analytic -2.3476e2 -8.2437e-2 9.0088e3 9.6128e1 1.4064e2 +# Range 0-300 + -Vm 42.27 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Schoepite + UO3:2H2O + 2 H+ = UO2+2 + 3 H2O + log_k 4.8333 + -delta_H -50.415 kJ/mol +# deltafH -1826.1 kJ/mol + -analytic 1.3645e1 1.0884e-2 2.5412e3 -8.3167e0 3.9649e1 +# Range 0-300 + -Vm 66.08 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +Sepiolite + Mg4Si6O15(OH)2:6H2O + 8 H+ = 4 Mg+2 + 6 SiO2 + 11 H2O + log_k 30.4439 + -delta_H -157.339 kJ/mol +# deltafH -2418 kcal/mol + -analytic 1.8690e1 4.7544e-2 2.6765e4 -2.5301e1 -2.6498e6 +# Range 0-350 + -Vm 285.6 +# Extrapol supcrt92 +# Ref HDN+78 + +Si + Si + O2 = SiO2 + log_k 148.9059 + -delta_H -865.565 kJ/mol +# deltafH 0 kJ/mol + -analytic -5.7245e2 -7.6302e-2 8.3516e4 2.0045e2 -2.8494e6 +# Range 0-300 + -Vm 12.056 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Sillimanite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 16.3080 + -delta_H -238.442 kJ/mol +# deltafH -615.099 kcal/mol + -analytic -7.1610e1 -3.2196e-2 1.2493e4 2.2449e1 1.9496e2 +# Range 0-350 + -Vm 49.9 +# Extrapol supcrt92 +# Ref HDN+78 + +SiO2(am) + SiO2 = SiO2 + log_k -2.7136 + -delta_H 20.0539 kJ/mol +# deltafH -214.568 kcal/mol + -analytic 1.2109 7.0767e-3 2.3634e3 -3.4449 -4.8591e5 +# Range 0-325 + -Vm 29 +# Extrapol supcrt92 +# Ref HDN+78 + +Sm + Sm + 2 H+ + 0.5 O2 = H2O + Sm+2 + log_k 133.1614 + -delta_H -783.944 kJ/mol +# deltafH 0 kJ/mol + -analytic -7.1599e1 -2.0083e-2 4.2693e4 2.7291e1 6.6621e2 +# Range 0-300 + -Vm 19.98 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Smectite-high-Fe-Mg + Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 + 8 H+ = 0.025 Ca+2 + 0.1 Na+ + 0.2 Fe+3 + 0.2 K+ + 0.5 Fe+2 + 1.15 Mg+2 + 1.25 Al+3 + 3.5 SiO2 + 5 H2O + log_k 17.4200 + -delta_H -199.841 kJ/mol +# deltafH -1351.39 kcal/mol + -analytic -9.6102 1.2551e-3 1.8157e4 -7.9862 -1.3005e6 +# Range 0-300 + -Vm 139.07 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78wol + +Smectite-low-Fe-Mg + Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 + 7 H+ = 0.02 Ca+2 + 0.15 Na+ + 0.16 Fe+3 + 0.2 K+ + 0.29 Fe+2 + 0.9 Mg+2 + 1.25 Al+3 + 3.75 SiO2 + 4.5 H2O + log_k 11.0405 + -delta_H -144.774 kJ/mol +# deltafH -1352.12 kcal/mol + -analytic -1.7003e1 6.9848e-3 1.8359e4 -6.8896 -1.6637e6 +# Range 0-300 + -Vm 139.39 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78wol + +Smithsonite + ZnCO3 + H+ = HCO3- + Zn+2 + log_k 0.4633 + -delta_H -30.5348 kJ/mol +# deltafH -194.26 kcal/mol + -analytic -1.6452e2 -5.0231e-2 5.5925e3 6.5139e1 8.7314e1 +# Range 0-350 + -Vm 28.275 +# Extrapol supcrt92 +# Ref HDN+78 + +Sphaerocobaltite + CoCO3 + H+ = Co+2 + HCO3- + log_k -0.2331 + -delta_H -30.7064 kJ/mol +# deltafH -171.459 kcal/mol + -analytic -1.5709e2 -4.8957e-2 5.3158e3 6.2075e1 8.2995e1 +# Range 0-300 + -Vm 28.8 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 84sve + +Sphalerite + ZnS + H+ = HS- + Zn+2 + log_k -11.4400 + -delta_H 35.5222 kJ/mol +# deltafH -49 kcal/mol + -analytic -1.5497e2 -4.8953e-2 1.7850e3 6.1472e1 2.7899e1 +# Range 0-350 + -Vm 23.83 +# Extrapol supcrt92 +# Ref HDN+78 + +Spinel + Al2MgO4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O + log_k 37.6295 + -delta_H -398.108 kJ/mol +# deltafH -546.847 kcal/mol + -analytic -3.3895e2 -8.3595e-2 2.9251e4 1.2260e2 4.5654e2 +# Range 0-350 + -Vm 39.71 +# Extrapol supcrt92 +# Ref HDN+78 + +Spinel-Co + Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O + log_k -6.4852 + -delta_H -126.415 kJ/mol +# deltafH -891 kJ/mol + -analytic -3.2239e2 -8.0782e-2 1.4635e4 1.1755e2 2.2846e2 +# Range 0-300 + -Vm 39.41 # gfw/density +# Extrapol Cp integration +# Ref WEP+82 + +Spodumene + LiAlSi2O6 + 4 H+ = Al+3 + Li+ + 2 H2O + 2 SiO2 + log_k 6.9972 + -delta_H -89.1817 kJ/mol +# deltafH -3054.75 kJ/mol + -analytic -9.8111 2.1191e-3 9.6920e3 -3.0484 -7.8822e5 +# Range 0-300 + -Vm 58.37 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Stilbite + Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O + 8.72 H+ = 0.006 K+ + 0.136 Na+ + 1.019 Ca+2 + 2.18 Al+3 + 6.82 SiO2 + 11.69 H2O + log_k 1.0545 + -delta_H -83.0019 kJ/mol +# deltafH -11005.7 kJ/mol + -analytic -2.4483e1 3.0987e-2 2.8013e4 -1.5802e1 -3.4491e6 +# Range 0-300 + -Vm 333.50 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 90how/joh + +Strengite + FePO4:2H2O + H+ = Fe+3 + HPO4-2 + 2 H2O + log_k -11.3429 + -delta_H -37.107 kJ/mol +# deltafH -1876.23 kJ/mol + -analytic -2.7752e2 -9.4014e-2 7.6862e3 1.0846e2 1.2002e2 +# Range 0-300 + -Vm 65.10 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Sylvite + KCl = Cl- + K+ + log_k 0.8459 + -delta_H 17.4347 kJ/mol +# deltafH -104.37 kcal/mol + -analytic -8.1204e1 -3.3074e-2 8.2819e2 3.6014e1 1.2947e1 +# Range 0-350 + -Vm 37.524 +# Extrapol supcrt92 +# Ref HDN+78 + +Talc + Mg3Si4O10(OH)2 + 6 H+ = 3 Mg+2 + 4 H2O + 4 SiO2 + log_k 21.1383 + -delta_H -148.737 kJ/mol +# deltafH -1410.92 kcal/mol + -analytic 1.1164e1 2.4724e-2 1.9810e4 -1.7568e1 -1.8241e6 +# Range 0-350 + -Vm 136.25 +# Extrapol supcrt92 +# Ref HDN+78, Wilson+06 match + +Tarapacaite + K2CrO4 = CrO4-2 + 2 K+ + log_k -0.4037 + -delta_H 17.8238 kJ/mol +# deltafH -335.4 kcal/mol + -analytic 2.7953e1 -1.0863e-2 -2.7589e3 -6.4154e0 -4.6859e1 +# Range 0-200 + -Vm 70.87 # Webmineral.com +# Extrapol Constant H approx +# Ref 76del/hal + +Tenorite + CuO + 2 H+ = Cu+2 + H2O + log_k 7.6560 + -delta_H -64.5047 kJ/mol +# deltafH -37.2 kcal/mol + -analytic -8.9899e1 -1.8886e-2 6.0346e3 3.3517e1 9.4191e1 +# Range 0-350 + -Vm 12.22 +# Extrapol supcrt92 +# Ref HDN+78 + +Tephroite + Mn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mn+2 + log_k 23.0781 + -delta_H -160.1 kJ/mol +# deltafH -1730.47 kJ/mol + -analytic -3.2440e1 -1.1023e-2 8.8910e3 1.1691e1 1.3875e2 +# Range 0-300 + -Vm 47.52 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Th + Th + 4 H+ + O2 = Th+4 + 2 H2O + log_k 209.6028 + -delta_H -1328.56 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.8256e1 -1.1963e-2 6.8870e4 4.2068e0 1.0747e3 +# Range 0-300 + -Vm 19.83 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Th(NO3)4:5H2O + Th(NO3)4:5H2O = Th+4 + 4 NO3- + 5 H2O + log_k 1.7789 + -delta_H -18.1066 kJ/mol +# deltafH -3007.35 kJ/mol + -analytic -1.2480e2 -2.0405e-2 5.1601e3 4.6613e1 8.7669e1 +# Range 0-200 + -Vm 203.62 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Th(SO4)2 + Th(SO4)2 = Th+4 + 2 SO4-2 + log_k -20.3006 + -delta_H -46.1064 kJ/mol +# deltafH -2542.12 kJ/mol + -analytic -8.4525 -3.5442e-2 0 0 -1.1540e5 +# Range 0-200 + -Vm 100.39 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Th2S3 + Th2S3 + 5 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 HS- + log_k 95.2290 + -delta_H -783.243 kJ/mol +# deltafH -1082.89 kJ/mol + -analytic -3.2969e2 -1.1090e-1 4.6877e4 1.2152e2 7.3157e2 +# Range 0-300 + -Vm 71.19 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Th7S12 + Th7S12 + 16 H+ + O2 = 2 H2O + 7 Th+4 + 12 HS- + log_k 204.0740 + -delta_H -1999.4 kJ/mol +# deltafH -4136.58 kJ/mol + -analytic -2.1309e2 -1.4149e-1 9.8550e4 5.2042e1 1.6736e3 +# Range 0-200 + -Vm 248.02 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +ThCl4 + ThCl4 = Th+4 + 4 Cl- + log_k 23.8491 + -delta_H -251.094 kJ/mol +# deltafH -283.519 kcal/mol + -analytic -5.9340 -4.1640e-2 9.8623e3 3.6804 1.6748e2 +# Range 0-200 + -Vm 81.45 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 80lan/her + +ThS2 + ThS2 + 2 H+ = Th+4 + 2 HS- + log_k 10.7872 + -delta_H -175.369 kJ/mol +# deltafH -625.867 kJ/mol + -analytic -3.7691e1 -2.3714e-2 8.4673e3 1.0970e1 1.4380e2 +# Range 0-200 + -Vm 40.57 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Thenardite + Na2SO4 = SO4-2 + 2 Na+ + log_k -0.3091 + -delta_H -2.33394 kJ/mol +# deltafH -1387.87 kJ/mol + -analytic -2.1202e2 -7.1613e-2 5.1083e3 8.7244e1 7.9773e1 +# Range 0-300 + -Vm 53.33 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Thermonatrite + Na2CO3:H2O + H+ = H2O + HCO3- + 2 Na+ + log_k 10.9623 + -delta_H -27.5869 kJ/mol +# deltafH -1428.78 kJ/mol + -analytic -1.4030e2 -3.5263e-2 5.7840e3 5.7528e1 9.0295e1 +# Range 0-300 + -Vm 54.92 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Thorianite + ThO2 + 4 H+ = Th+4 + 2 H2O + log_k 1.8624 + -delta_H -114.296 kJ/mol +# deltafH -1226.4 kJ/mol + -analytic -1.4249e1 -2.4645e-3 4.3110e3 -1.6605e-2 2.1598e5 +# Range 0-300 + -Vm 26.373 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Ti + Ti + 2 H2O + O2 = Ti(OH)4 + log_k 149.2978 +# deltafH 0 kJ/mol + -Vm 10.631 # thermo.com.V8.R6+.tdat +# Ref CWM89 + +Ti2O3 + Ti2O3 + 4 H2O + 0.5 O2 = 2 Ti(OH)4 + log_k 42.9866 +# deltafH -1520.78 kJ/mol + -Vm 32.02 # gfw/density +# Ref WEP+82 + +Ti3O5 + Ti3O5 + 6 H2O + 0.5 O2 = 3 Ti(OH)4 + log_k 34.6557 +# deltafH -2459.24 kJ/mol + -Vm 48.93 # gfw/density +# Ref WEP+82 + +TiB2 + TiB2 + 5 H2O + 2.5 O2 = Ti(OH)4 + 2 B(OH)3 + log_k 312.4194 +# deltafH -323.883 kJ/mol + -Vm 15.37 # gfw/density +# Ref WEP+82 + +TiC + TiC + 3 H2O + 2 O2 = H+ + HCO3- + Ti(OH)4 + log_k 181.8139 +# deltafH -184.346 kJ/mol + -Vm 12.15 # gfw/density +# Ref WEP+82 + +TiCl2 + TiCl2 + 3 H2O + 0.5 O2 = Ti(OH)4 + 2 Cl- + 2 H+ + log_k 70.9386 +# deltafH -514.012 kJ/mol + -Vm 37.95 # gfw/density +# Ref WEP+82 + +TiCl3 + TiCl3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Cl- + 3 H+ + log_k 39.3099 +# deltafH -720.775 kJ/mol + -Vm 58.42 # gfw/density +# Ref WEP+82 + +TiN + TiN + 3.5 H2O + 0.25 O2 = NH3 + Ti(OH)4 + log_k 35.2344 +# deltafH -338.304 kJ/mol + -Vm 11.46 # gfw/density +# Ref WEP+82 + +Titanite + CaTiSiO5 + 2 H+ + H2O = Ca+2 + SiO2 + Ti(OH)4 + log_k 719.5839 +# deltafH 0 kcal/mol + -Vm 55.65 +# Ref RHF79 + +Tobermorite-11A + Ca5Si6H11O22.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 10.5 H2O + log_k 65.6121 + -delta_H -286.861 kJ/mol +# deltafH -2556.42 kcal/mol + -analytic 7.9123e1 3.9150e-2 2.9429e4 -3.9191e1 -2.4122e6 +# Range 0-300 + -Vm 286.81 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Tremolite + Ca2Mg5Si8O22(OH)2 + 14 H+ = 2 Ca+2 + 5 Mg+2 + 8 H2O + 8 SiO2 + log_k 61.2367 + -delta_H -406.404 kJ/mol +# deltafH -2944.04 kcal/mol + -analytic 8.5291e1 4.6337e-2 3.9465e4 -5.4414e1 -3.1913e6 +# Range 0-350 + -Vm 272.92 +# Extrapol supcrt92 +# Ref HDN+78 + +Trevorite + NiFe2O4 + 8 H+ = Ni+2 + 2 Fe+3 + 4 H2O + log_k 9.7876 + -delta_H -215.338 kJ/mol +# deltafH -1081.15 kJ/mol + -analytic -1.4322e2 -2.9429e-2 1.4518e4 4.5698e1 2.4658e2 +# Range 0-200 + -Vm 44.89 # Webmineral.com +# Extrapol Constant H approx +# Ref RHF79 + +Tridymite + SiO2 = SiO2 + log_k -3.8278 + -delta_H 31.3664 kJ/mol +# deltafH -909.065 kJ/mol + -analytic 3.1594e2 6.9315e-2 -1.1358e4 -1.2219e2 -1.9299e2 +# Range 0-200 + -Vm 26.12 # Webmineral.com +# Extrapol Constant H approx +# Ref WEP+82 + +Troilite + FeS + H+ = Fe+2 + HS- + log_k -3.8184 + -delta_H -7.3296 kJ/mol +# deltafH -101.036 kJ/mol + -analytic -1.6146e2 -5.3170e-2 4.0461e3 6.4620e1 6.3183e1 +# Range 0-300 + -Vm 19.07 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +U + U + 2 H+ + 1.5 O2 = H2O + UO2+2 + log_k 212.7800 + -delta_H -1286.64 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.4912e2 -4.7104e-2 8.1115e4 8.7008e1 -1.0158e6 +# Range 0-300 + -Vm 12.49 # Webelements.com +# Extrapol Cp integration +# Ref CWM89 + +U2O2Cl5 + U2O2Cl5 = U+4 + UO2+ + 5 Cl- + log_k 19.2752 + -delta_H -254.325 kJ/mol +# deltafH -2197.4 kJ/mol + -analytic -4.3945e2 -1.6239e-1 2.1694e4 1.7551e2 3.3865e2 +# Range 0-300 + -Vm 142.48 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +U3S5 + U3S5 + 5 H+ = U+4 + 2 U+3 + 5 HS- + log_k -0.3680 + -delta_H -218.942 kJ/mol +# deltafH -1431 kJ/mol + -analytic -1.1011e2 -6.7959e-2 1.0369e4 3.8481e1 1.7611e2 +# Range 0-200 + -Vm 106.12 # gfw/density +# Extrapol Constant H approx +# Ref 92gre/fug + +UC + UC + 2 H+ + 1.75 O2 = 0.5 H2O + HCO3- + U+3 + log_k 194.8241 + -delta_H -1202.82 kJ/mol +# deltafH -97.9 kJ/mol + -analytic -4.6329e1 -4.4600e-2 6.1417e4 1.9566e1 9.5836e2 +# Range 0-300 + -Vm 18.34 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UCl3 + UCl3 = U+3 + 3 Cl- + log_k 13.0062 + -delta_H -126.639 kJ/mol +# deltafH -863.7 kJ/mol + -analytic -2.6388e2 -1.0241e-1 1.1629e4 1.0846e2 1.8155e2 +# Range 0-300 + -Vm 62.62 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UCl4 + UCl4 = U+4 + 4 Cl- + log_k 21.9769 + -delta_H -240.719 kJ/mol +# deltafH -1018.8 kJ/mol + -analytic -3.6881e2 -1.3618e-1 1.9685e4 1.4763e2 3.0727e2 +# Range 0-300 + -Vm 78.00 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UCl6 + UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl- + log_k 57.5888 + -delta_H -383.301 kJ/mol +# deltafH -1066.5 kJ/mol + -analytic -4.5589e2 -1.9203e-1 2.8029e4 1.9262e2 4.3750e2 +# Range 0-300 + -Vm 125.21 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UH3(beta) + UH3 + 3 H+ + 1.5 O2 = U+3 + 3 H2O + log_k 199.7683 + -delta_H -1201.43 kJ/mol +# deltafH -126.98 kJ/mol + -analytic 5.2870e1 4.2151e-3 6.0167e4 -2.2701e1 1.0217e3 +# Range 0-200 + -Vm 22.01 # gfw/density +# Extrapol Constant H approx +# Ref 92gre/fug + +UN + UN + 3 H+ = NH3 + U+3 + log_k 41.7130 + -delta_H -280.437 kJ/mol +# deltafH -290 kJ/mol + -analytic -1.6393e2 -1.1679e-3 2.8845e3 6.5637e1 3.0122e6 +# Range 0-300 + -Vm 45.85 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UO2(NO3)2 + UO2(NO3)2 = UO2+2 + 2 NO3- + log_k 11.9598 + -delta_H -81.6219 kJ/mol +# deltafH -1351 kJ/mol + -analytic -1.2216e1 -1.1261e-2 3.9895e3 5.7166 6.7751e1 +# Range 0-200 + -Vm 140.23 # gfw/density +# Extrapol Constant H approx +# Ref 92gre/fug + +UO2(NO3)2:6H2O + UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O + log_k 2.3189 + -delta_H 19.8482 kJ/mol +# deltafH -3167.5 kJ/mol + -analytic -1.4019e2 -4.3682e-2 2.7842e3 5.9070e1 4.3486e1 +# Range 0-300 + -Vm 178.88 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +UO2(OH)2(beta) + UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O + log_k 4.9457 + -delta_H -56.8767 kJ/mol +# deltafH -1533.8 kJ/mol + -analytic -1.7478e1 -1.6806e-3 3.4226e3 4.6260 5.3412e1 +# Range 0-300 + -Vm 51.31 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +UO2SO4 + UO2SO4 = SO4-2 + UO2+2 + log_k 1.9681 + -delta_H -83.4616 kJ/mol +# deltafH -1845.14 kJ/mol + -analytic -1.5677e2 -6.5310e-2 6.7411e3 6.2867e1 1.0523e2 +# Range 0-300 + -Vm 111.61 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UO2SO4:3H2O + UO2SO4:3H2O = SO4-2 + UO2+2 + 3 H2O + log_k -1.4028 + -delta_H -34.6176 kJ/mol +# deltafH -2751.5 kJ/mol + -analytic -5.0134e1 -1.0321e-2 3.0505e3 1.6799e1 5.1818e1 +# Range 0-200 + -Vm 108.34 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 92gre/fug + +UO3(beta) + UO3 + 2 H+ = H2O + UO2+2 + log_k 8.3095 + -delta_H -84.5383 kJ/mol +# deltafH -1220.3 kJ/mol + -analytic -1.2298e1 -1.7800e-3 4.5621e3 2.3593 7.1191e1 +# Range 0-300 + -Vm 34.46 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 92gre/fug + +Uraninite + UO2 + 4 H+ = U+4 + 2 H2O + log_k -4.8372 + -delta_H -77.8767 kJ/mol +# deltafH -1085 kJ/mol + -analytic -7.5776e1 -1.0558e-2 5.9677e3 2.1853e1 9.3142e1 +# Range 0-325 + -Vm 24.638 +# Extrapol Cp integration +# Ref CWM89, SSB97 match + +Vaesite + NiS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Ni+2 + 1.75 HS- + log_k -26.7622 + -delta_H 110.443 kJ/mol +# deltafH -32.067 kcal/mol + -analytic 1.6172e1 -2.2673e-2 -8.2514e3 -3.4392 -1.4013e2 +# Range 0-200 + -Vm 27.697 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 78vau/cra + +Wollastonite + CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 + log_k 13.7605 + -delta_H -76.5756 kJ/mol +# deltafH -389.59 kcal/mol + -analytic 3.0931e1 6.7466e-3 5.1749e3 -1.3209e1 -3.4579e5 +# Range 0-350 + -Vm 39.93 +# Extrapol supcrt92 +# Ref HDN+78 + +Wurtzite + ZnS + H+ = HS- + Zn+2 + log_k -9.1406 + -delta_H 22.3426 kJ/mol +# deltafH -45.85 kcal/mol + -analytic -1.5446e2 -4.8874e-2 2.4551e3 6.1278e1 3.8355e1 +# Range 0-350 + -Vm 23.846 +# Extrapol supcrt92 +# Ref HDN+78 + +Wustite + Fe.947O + 2 H+ = 0.106 Fe+3 + 0.841 Fe+2 + H2O + log_k 12.4113 + -delta_H -102.417 kJ/mol +# deltafH -266.265 kJ/mol + -analytic -7.6919e1 -1.8433e-2 7.3823e3 2.8312e1 1.1522e2 +# Range 0-300 + -Vm 12.04 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Xonotlite + Ca6Si6O17(OH)2 + 12 H+ = 6 Ca+2 + 6 SiO2 + 7 H2O + log_k 91.8267 + -delta_H -495.457 kJ/mol +# deltafH -2397.25 kcal/mol + -analytic 1.6080e3 3.7309e-1 -2.2548e4 -6.2716e2 -3.8346e2 +# Range 0-200 + -Vm 264.81 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +Zincite + ZnO + 2 H+ = H2O + Zn+2 + log_k 11.2087 + -delta_H -88.7638 kJ/mol +# deltafH -350.46 kJ/mol + -analytic -8.6681e1 -1.9324e-2 7.1034e3 3.2256e1 1.1087e2 +# Range 0-350 + -Vm 14.338 +# Extrapol supcrt92, Cp integration +# Ref SSW+97, CWM89 match + +Zn + Zn + 2 H+ + 0.5 O2 = H2O + Zn+2 + log_k 68.8035 + -delta_H -433.157 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.4131e1 -2.0009e-2 2.3921e4 2.3702e1 3.7329e2 +# Range 0-300 + -Vm 9.162 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Zn(NO3)2:6H2O + Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O + log_k 3.4102 + -delta_H 24.7577 kJ/mol +# deltafH -2306.8 kJ/mol + -analytic -1.7152e2 -1.6875e-2 5.6291e3 6.5094e1 9.5649e1 +# Range 0-200 + -Vm 144.06 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zn(OH)2(beta) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.9341 + -delta_H -83.2111 kJ/mol +# deltafH -641.851 kJ/mol + -analytic -7.7810e1 -7.8548e-3 7.1994e3 2.7455e1 1.2228e2 +# Range 0-200 + -Vm 32.60 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zn(OH)2(epsilon) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.6625 + -delta_H -81.7811 kJ/mol +# deltafH -643.281 kJ/mol + -analytic -7.7938e1 -7.8767e-3 7.1282e3 2.7496e1 1.2107e2 +# Range 0-200 + -Vm 32.60 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zn2SiO4 + Zn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Zn+2 + log_k 13.8695 + -delta_H -119.399 kJ/mol +# deltafH -1636.75 kJ/mol + -analytic 2.0970e2 5.3663e-2 -1.2724e2 -8.5445e1 -2.2336 +# Range 0-200 + -Vm 55.03 # Webmineral.com +# Extrapol Constant H approx +# Ref WEP+82 + +ZnCl2 + ZnCl2 = Zn+2 + 2 Cl- + log_k 7.0880 + -delta_H -72.4548 kJ/mol +# deltafH -415.09 kJ/mol + -analytic -1.6157e1 -2.5405e-2 2.6505e3 8.8584 4.5015e1 +# Range 0-200 + -Vm 46.84 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +ZnCr2O4 + ZnCr2O4 + 8 H+ = Zn+2 + 2 Cr+3 + 4 H2O + log_k 7.9161 + -delta_H -221.953 kJ/mol +# deltafH -370.88 kcal/mol + -analytic -1.7603e2 -1.0217e-2 1.7414e4 5.1966e1 2.9577e2 +# Range 0-200 + -Vm 44.03 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +ZnSO4 + ZnSO4 = SO4-2 + Zn+2 + log_k 3.5452 + -delta_H -80.132 kJ/mol +# deltafH -982.855 kJ/mol + -analytic 6.9905 -1.8046e-2 2.2566e3 -2.2819 3.8318e1 +# Range 0-200 + -Vm 45.61 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +ZnSO4:6H2O + ZnSO4:6H2O = SO4-2 + Zn+2 + 6 H2O + log_k -1.6846 + -delta_H -0.412008 kJ/mol +# deltafH -2777.61 kJ/mol + -analytic -1.4506e2 -1.8736e-2 5.2179e3 5.3121e1 8.8657e1 +# Range 0-200 + -Vm 130.08 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zoisite + Ca2Al3(SiO4)3OH + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O + log_k 43.3017 + -delta_H -458.131 kJ/mol +# deltafH -1643.69 kcal/mol + -analytic 2.5321 -3.5886e-2 1.9902e4 -6.2443 3.1055e2 +# Range 0-350 + -Vm 135.9 +# Extrapol supcrt92 +# Ref HDN+78 differ by 2.5 log K at 0C, 0.6 log K at 350C + +#--------------------------- +# carbfix.dat additions and changes +#--------------------------- + +Ankerite + CaFe(CO3)2 = Ca+2 + Fe+2 + 2 CO3-2 + log_k -20.8732 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic 6743.140988642074 2.3089611210263445 -252723.63251182728 -2681.493160205648 9.661065201605685e6 -0.0008807525923414785 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 66.060 # HP11 + +Dolomite + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -17.5755 # carbfix.dat + -analytic 29.3854 -0.08464 -6474.23 0 0 0 # carbfix.dat + -Vm 64.365 # core10.dat + +Siderite #M 115.856 + FeCO3 = Fe+2 + CO3-2 + log_k -11.0441 # carbfix.dat + -analytic 349.4317054926304 0.03628114046578195 -13573.811090861998 -131.65143185871804 0 0 # carbfix.dat + -Vm 29.378 # core10.dat + +Vaterite + CaCO3 = Ca+2 + CO3-2 + log_k -7.913 # PB82 + -analytic -172.1295 -0.077993 3074.688 71.595 # PB82 + -Vm 37.628 # Webmineral + +Chamosite + Fe5Al2Si3O10(OH)8 + 16 H+ = 3 SiO2 + 2 Al+3 + 5 Fe+2 + 12 H2O + log_k 51.0989 # Wilson+06 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2261.8191086219654 -0.05624157931775312 177907.89284663578 751.8600225754568 -1.0016051707895715e7 -0.00016619114943726155 # Wilson+06 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 213.42 # Wilson+06 + +Ferroactinolite + Ca2Fe5Si8O24H2 + 14 H+ = 8 H2O + 2 Ca++ + 5 Fe++ + 8 SiO2 + log_k 53.8577 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -6166.998542330102 -1.037219798091501 365861.8176639852 2233.6116457595454 -2.0884200268246245e7 0.00012380655710718727 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 284.20 # HP11 + +Analcime + Na0.96Al0.96Si2.04O6:1H2O + 3.84 H+ = 0.96 Al+3 + 2.04 SiO2 + 0.96 Na+ + 2.92 H2O + log_k 6.46778 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -1607.397164637225 -0.20244882417823173 100724.95781836317 567.7196058320366 -6.033769323248515e6 -5.813879879598253e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 97.43 # Neu00 + +Chabazite-Ca + CaAl2Si4O12:6H2O + 8 H+ = 2 Al+3 + Ca+2 + 4 SiO2 + 10 H2O + log_k 14.7771 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -3008.8025156663593 -0.3755910460310381 188997.49544842725 1062.7947084349842 -1.1188005391588064e7 -0.00002583123991650134 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 247.45 # Neu00 + +Chabazite-Na + Na2Al2Si4O12:6H2O + 8 H+ = 2 Al+3 + 2 Na+ + 4 SiO2 + 10 H2O + log_k 16.9077 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -3186.8278093507747 -0.418380143168157 196138.93487499916 1132.2901846509246 -1.157949755113691e7 -0.000010048464434853268 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 247.45 # Neu00 + +Clinoptilolite-Ca + Ca1.5Al3Si15O36:12H2O + 12 H+ = 3 Al+3 + 1.5 Ca+2 + 15 SiO2 + 18 H2O + log_k -6.46186 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -9671.715446207168 -1.2994995558734899 586051.6056233725 3435.4387233980556 -3.6938991496076465e7 0.000020765835897886403 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 628.14 # Neu00 + +Clinoptilolite-Na + Na3Al3Si15O36:10H2O + 12 H+ = 3 Al+3 + 3 Na+ + 15 SiO2 + 16 H2O + log_k -9.10501 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -9935.986589349232 -1.3651421045919674 595717.5272789554 3537.941435564227 -3.7574827008609205e7 0.00004659640445273473 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 628.14 # Neu00 + +Heulandite-Ca + CaAl2Si7O18:6H2O + 8 H+ = 2 Al+3 + Ca+2 + 7 SiO2 + 10 H2O + log_k 3.436 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -4716.20373811867 -0.6097204104617631 290361.2230601926 1669.4918855360143 -1.8033731828280084e7 -7.066268784616783e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 319.27 # Neu00 + +Heulandite-Na + Na2Al2Si7O18:5H2O + 8 H+ = 2 Al+3 + 2 Na+ + 7 SiO2 + 9 H2O + log_k 6.5703 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -4893.663438946976 -0.6527198597381667 298513.6715970333 1737.9764230580004 -1.846214573574453e7 9.017353510490205e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 314.27 # Neu00 + +Laumontite + CaAl2Si4O12:4.5H2O + 8 H+ = 2 Al+3 + 4 SiO2 + 1 Ca+2 + 8.5 H2O + log_k 14.7774 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2953.1864248185643 -0.3460678860757567 189179.5402824526 1037.3497867115404 -1.133807260140713e7 -0.000030091905800782725 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 209.68 # Neu00 + +Leonhardite + CaAl2Si4O12:3.5H2O + 8 H+ = 2 Al+3 + 4 SiO2 + 1 Ca+2 + 7.5 H2O + log_k 14.8743 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2952.1293972721705 -0.34742048679718 189640.4641323959 1036.5589592559031 -1.1353314773495251e7 -0.00002980389895752243 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 204.6 # Neu00 + +Mesolite + Ca0.667Na0.666Al2Si3O10:2.667H2O + 8 H+ = 2 Al+3 + 0.667 Ca+2 + 3 SiO2 + 0.666Na+ + 6.667 H2O + log_k 17.4218 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2514.705149002807 -0.29384113565312087 161655.70641411358 883.4921843216846 -9.406741691291668e6 -0.00003131384483046101 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 171.60 # Neu00 + +Mordenite-Ca + Ca0.5AlSi5O12:4H2O + 4 H+ = 1 Al+3 + 0.5 Ca+2 + 5 SiO2 + 6 H2O + log_k -7.0717 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -3209.8424385413937 -0.42341047224966527 194516.0226403748 1137.819893904924 -1.2397691837671977e7 6.8216657981027104e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 208.74 # Neu00 + +Mordenite-Na + NaAlSi5O12:3H2O + 4 H+ = 1 Al+3 + 1 Na+ + 5 SiO2 + 5 H2O + log_k -1.64368 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -3304.0194429277494 -0.44813101451196 199814.8259786772 1174.547352199426 -1.2617592209620891e7 0.00001579003538196579 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 208.74 # Neu00 + +Natrolite + Na2Al2Si3O10:2H2O + 8 H+ = 2 Al+3 + 3 SiO2 + 2 Na+ + 6 H2O + log_k 19.1579 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2597.197018319145 -0.31602003400891093 165224.20445157515 915.9259126075954 -9.615658410718244e6 -0.000020437594207700833 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 169.22 # Neu00 + +Scolecite + CaAl2Si3O10:3H2O + 8 H+ = 2 Al+3 + Ca+2 + 3 SiO2 + 7 H2O + log_k 16.5484 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2472.9848254242747 -0.282577973571597 159852.11641836836 867.0866007988283 -9.301702517122421e6 -0.00003682208544087395 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 172.29 # Neu00 + +Stilbite-Ca + CaAl2Si7O18:7H2O + 8 H+ = 2 Al+3 + Ca+2 + 7 SiO2 + 11 H2O + log_k 3.25107 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -4700.580605084462 -0.6041316785312421 289527.09790938033 1663.141867840657 -1.795058537490787e7 -5.933631409739997e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 333.48 # Neu00 + +Thomsonite + Ca2NaAl5Si5O20:6H2O + 20 H+ = 5 Al+3 + 2 Ca+2 + 5 SiO2 + Na+ + 16 H2O + log_k 53.2914 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -4574.622243877597 -0.4696926814639755 308149.84600719286 1591.2127911035302 -1.7223826926743384e7 -0.00010328397531931611 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 338.10 # Neu00 + +Wairakite + CaAl2Si4O12:2H2O + 8 H+ = 2 Al+3 + 4 SiO2 + 1 Ca+2 + 6 H2O + log_k 18.7266 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -3019.9452775460704 -0.35597487369231395 196047.2234609314 1059.0051267650902 -1.159849076955757e7 -0.000030402580312874294 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 190.35 # Neu00 + +Yugawaralite + CaAl2Si6O16:4H2O + 8 H+ = 2 Al+3 + 6 SiO2 + 1 Ca+2 + 8 H2O + log_k 7.98228 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -4107.23434950416 -0.5135363017836825 257073.67049534645 1449.0996243850718 -1.5841096694718203e7 -0.000015762141005939227 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 265.79 # Neu00 + +#---------- +# 15 gases +#---------- + +C2H4(g) + C2H4 = C2H4 + log_k -2.323631 + -delta_H -3.930 kcal/mol + -analytic -14.5616 0.0176 2192.2 0 0 -3.8657e-6 +# Range 0-350 + -T_c 283 # K + -P_c 50.53 + -Omega 0.085 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref Sho93 + +C2H6(g) + C2H6 = C2H6 + log_k -2.93276 + -delta_H -4.509 kcal/mol + -analytic -23.1154 0.0354 3289.1 0 0 -1.5637e-5 +# Range 0-350 + -T_c 305 # K + -P_c 48.16 + -Omega 0.100 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref HOK+98 + +C3H8(g) + C3H8 = C3H8 + log_k -2.876 + -analytic 1.885 -2.55e-2 0 0 0 3.20e-5 # Not the best +# Range 0-350 + -T_c 369.522 # K + -P_c 42.4924 + -Omega 0.152 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref HOK+98 + +CH4(g) + CH4 = CH4 + log_k -2.8502 + -delta_H -13.0959 kJ/mol +# deltafH -17.88 kcal/mol + -analytic -24.027 4.7146e-3 372.27 6.4264 2.3362e5 +# Range 0-350 + -T_c 190.6 # K + -P_c 45.40 + -Omega 0.008 # phreeqc.dat +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +CO(g) + CO = CO + log_k -3.0068 + -delta_H -10.4349 kJ/mol +# deltafH -26.416 kcal/mol + -analytic -8.0849 9.2114e-3 0 0 2.0813e5 +# Range 0-350 + -T_c 133 # K + -P_c 34.54 + -Omega 0.049 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref Sho93 + +CO2(g) + CO2 + H2O = H+ + HCO3- + log_k -7.8136 + -delta_H -10.5855 kJ/mol +# deltafH -94.051 kcal/mol + -analytic -8.5938e1 -3.0431e-2 2.0702e3 3.2427e1 3.2328e1 +# Range 0-350 + -T_c 304.25 # K + -P_c 72.83 # atm, 7.38 MPa, http://webbook.nist.gov/cgi/cbook.cgi?ID=C124389&Units=SI&Mask=4#Thermo-Phase + -Omega 0.225 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +H2(g) + H2 = H2 + log_k -3.1050 + -delta_H -4.184 kJ/mol +# deltafH 0 kcal/mol + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 +# Range 0-350 + -T_c 33.2 # K + -P_c 12.80 + -Omega 0.225 # phreeqc.dat +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +H2O(g) # HP98 + H2O = 1.000 H2O + -log_k 1.5108 + -analytic -1.4782e1 1.0752e-3 2.7519e3 2.7548 4.2945e1 + -T_c 647.3 + -P_c 220.9 + -Omega 0.344 + +H2S(g) + H2S = H+ + HS- + log_k -7.9759 + -delta_H 4.5229 kJ/mol +# deltafH -4.931 kcal/mol + -analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56 +# Range 0-350 + -T_c 373.2 # K + -P_c 88.20 + -Omega 0.1 +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +N2(g) + N2 = N2 + log_k -3.1864 + -delta_H -10.4391 kJ/mol +# deltafH 0 kcal/mol + -analytic -58.453 1.818e-3 3199 17.909 -27460 # phreeqc.dat +# Range 0-350 + -T_c 126.2 # K + -P_c 33.50 + -Omega 0.039 +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +NH3(g) + NH3 = NH3 + log_k 1.7966 + -delta_H -35.2251 kJ/mol +# deltafH -11.021 kcal/mol + -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192 +# Range 0-350 + -T_c 405.6 # K + -P_c 111.3 + -Omega 0.25 +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +NO(g) + NO + 0.5 H2O + 0.25 O2 = H+ + NO2- + log_k 0.7554 + -delta_H -48.8884 kJ/mol +# deltafH 90.241 kJ/mol + -analytic 8.2147 -1.2708e-1 -6.0593e3 2.0504e1 -9.4551e1 +# Range 0-300 + -T_c 180 # K + -P_c 64.64 + -Omega 0.607 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92, Cp integration +# Ref AS01, WEP+82 differ by 0.2 log K at 0C, 17 log K at 350C !! flag + +NO2(g) + NO2 + 0.5 H2O + 0.25 O2 = H+ + NO3- + log_k 8.3673 + -delta_H -94.0124 kJ/mol +# deltafH 33.154 kJ/mol + -analytic 9.4389e1 -2.7511e-1 -1.6783e4 2.1127e1 -2.6191e2 +# Range 0-300 + -T_c 431 # K + -P_c 99.67 + -Omega 0 # Not found +# Extrapol Cp integration +# Ref WEP+82 + +O2(g) + O2 = O2 + log_k -2.8983 + -delta_H -12.1336 kJ/mol +# deltafH 0 kcal/mol + -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 +# Range 0-300 + -T_c 154.6 # K phreeqc.dat + -P_c 49.80 # phreeqc.dat + -Omega 0.021 # phreeqc.dat +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +SO2(g) + SO2 = SO2 + log_k 0.1700 + -delta_H 0 +# deltafH 0 kcal/mol + -analytic -2.0205e1 2.8861e-3 1.4862e3 5.2958 1.2721e5 +# Range 0-300 + -T_c 430 # K + -P_c 77.67 + -Omega 0.251 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +#---------- +# Additional phases added for the purpose of the kinetics +#---------- + +#Basaltic glass leached layer solubility - calculated from a stoichiometric mixture of amorphous SiO2 and Al(OH)3 in this database. +#NOTE: The analytical expression was calculated assuming a constant Cp for Al(OH)3(am), so that significant systematic errors occur at high temperatures! +Glass_Basalt_leached_layer + Si1.00Al0.35O2(OH)1.05 + 0.35 OH- = 0.35 Al(OH)4- + SiO2 + log_k -2.36449 + -analytic 77.82514814711445 0.032450265390183614 -1502.5932036570116 -33.02705435543141 -216815.051931841 -7.454186812457974e-6 + +#Rhyolite glass leached layer solubility - calculated from a stoichiometric mixture of amorphous SiO2 and Al(OH)3 in this database. +#NOTE: The analytical expression was calculated assuming a constant Cp for Al(OH)3(am), so that significant systematic errors occur at high temperatures! +Glass_Rhyolite_leached_layer +Si1.00Al0.23O2(OH)0.69 + 0.23 OH- = 0.23 Al(OH)4- + SiO2 + log_k -2.49416 + -analytic 5.1557406e+01 2.3750757e-02 -1.7710982e+02 -2.2884601e+01 -3.0907618e+05 -4.8984656e-06 + +#---------- +# Additional phases +##Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals#### +# 16 added solids +# The thermodynmaic propeties are from the llnl.data database expet for Gaspite +#------------ + + +Anglesite + PbSO4 = + Pb+2 + SO4-2 + log_k -7.8527 + -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Anglesite +# Enthalpy of formation: -219.87 kcal/mol + -analytic -1.8583e+002 -7.3849e-002 2.8528e+003 7.6936e+001 4.4570e+001 + -Vm 47.950 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Barite + BaSO4 = + Ba++ + SO4-2 + log_k -9.9711 + -delta_H 25.9408 kJ/mol # Calculated enthalpy of reaction Barite +# Enthalpy of formation: -352.1 kcal/mol + -analytic -1.8747e+002 -7.5521e-002 2.0790e+003 7.7998e+001 3.2497e+001 + -Vm 52.1 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Celestite + SrSO4 = + SO4-2 + Sr+2 + log_k -5.6771 + -delta_H -7.40568 kJ/mol # Calculated enthalpy of reaction Celestite +# Enthalpy of formation: -347.3 kcal/mol + -analytic -1.9063e+002 -7.4552e-002 3.9050e+003 7.8416e+001 6.0991e+001 + -Vm 46.25 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Cerussite + PbCO3 + H+ = + HCO3- + Pb+2 + log_k -3.2091 + -delta_H 13.8992 kJ/mol # Calculated enthalpy of reaction Cerussite +# Enthalpy of formation: -168 kcal/mol + -analytic -1.2887e+002 -4.4372e-002 2.2336e+003 5.3091e+001 3.4891e+001 +# -Range: 0-300 + +Fluorapatite + Ca5(PO4)3F +3.0 H+ = + F- + 3.0 HPO4-2 + 5.0 Ca++ + log_k -24.9940 + -delta_H -90.8915 kJ/mol # Calculated enthalpy of reaction Fluorapatite +# Enthalpy of formation: -6836.12 kJ/mol + -analytic -9.3648e+002 -3.2688e-001 2.4398e+004 3.7461e+002 3.8098e+002 + -Vm 157.56 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Fluorite + CaF2 = + Ca++ + 2.0 F- + log_k -10.0370 + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction Fluorite +# Enthalpy of formation: -293 kcal/mol + -analytic -2.5036e+002 -8.4183e-002 4.9525e+003 1.0054e+002 7.7353e+001 + -Vm 24.542 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Gaspite # M 118.702 https://thermoddem.brgm.fr/ +NiCO3 + H+ = HCO3- + Ni+2 + log_k -0.74 + -analytic -909.497277 -0.146985 50789.653398 329.221149 -2880194.459776 + -Vm 26.978 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Otavite + CdCO3 + H+ = + Cd++ + HCO3- + log_k -1.7712 + -delta_H 0 # Not possible to calculate enthalpy of reaction Otavite +# Enthalpy of formation: 0 kcal/mol + +Pyromorphite + Pb5(PO4)3Cl +3.0 H+ = + Cl- + 3.0 HPO4-2 + 5.0 Pb+2 + log_k -47.8954 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite +# Enthalpy of formation: 0 kcal/mol + +Pyromorphite-OH + Pb5(OH)(PO4)3 +4.0 H+ = + H2O + 3.0 HPO4-2 + 5.0 Pb+2 + log_k -26.2653 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite-OH + -Vm 188.40 #https://thermoddem.brgm.fr/ +# Enthalpy of formation: 0 kcal/mol + +Rhodochrosite + MnCO3 + H+ = + HCO3- + Mn+2 + log_k -0.1928 + -delta_H -21.3426 kJ/mol # Calculated enthalpy of reaction Rhodochrosite +# Enthalpy of formation: -212.521 kcal/mol + -analytic -1.6195e+002 -4.9344e-002 5.0937e+003 6.4402e+001 7.9531e+001 + -Vm 31.075 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Smithsonite + ZnCO3 + H+ = + HCO3- + Zn+2 + log_k 0.4633 + -delta_H -30.5348 kJ/mol # Calculated enthalpy of reaction Smithsonite +# Enthalpy of formation: -194.26 kcal/mol + -analytic -1.6452e+002 -5.0231e-002 5.5925e+003 6.5139e+001 8.7314e+001 +# -Range: 0-300 + + +Strontianite + SrCO3 + H+ = + HCO3- + Sr+2 + log_k -0.3137 + -delta_H -8.23411 kJ/mol # Calculated enthalpy of reaction Strontianite +# Enthalpy of formation: -294.6 kcal/mol + -analytic -1.3577e+002 -4.4884e-002 3.5729e+003 5.5296e+001 5.5791e+001 +# -Range: 0-300 + +Witherite + BaCO3 + H+ = + Ba+2 + HCO3- + log_k -2.9965 + -delta_H 17.1628 kJ/mol # Calculated enthalpy of reaction Witherite +# Enthalpy of formation: -297.5 kcal/mol + -analytic -1.2585e+002 -4.4315e-002 2.0227e+003 5.2239e+001 3.1600e+001 +# -Range: 0-300 + +# A.P. Gysi et al. / Geochimica et Cosmochimica Acta 242 (2018) 143–164 +Monazite-Ce # M 235.087 g/mol + CePO4 + H+ = Ce+3 + HPO4-2 + log_k -18.12 + -analytic 0.968 0.0474 4.384E+03 + +Variscite # M 157.983 #https://thermoddem.brgm.fr/ + AlPO4:2H2O + 2H+ = Al+3 + H2PO4- + 2 H2O + log_k -2.16 + -analytic -1069.095997 -0.173224 59751.042067 386.011849 -3287463.862916 + -Vm 61.953 + +## +Illite + K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 +8.0000 H+ = + 0.2500 Mg++ + 0.6000 K+ + 2.3000 Al+++ + 3.5000 SiO2 + 5.0000 H2O + log_k 9.0260 + -delta_H -171.764 kJ/mol # Calculated enthalpy of reaction Illite +# Enthalpy of formation: -1394.71 kcal/mol + -analytic 2.6069e+001 -1.2553e-003 1.3670e+004 -2.0232e+001 -1.1204e+006 +# -Range: 0-300 + + + +#---------- +# List of the RATE blocks (details in Hermanska et al. 2022, 2023) +#---------- + + +RATES + +Albite #NaAlSi3O8; M 262.219 g/mol +-start +1 name$ = "Albite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.7 #mol.m-2.s-1 +1001 An = 2.05e-1 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.3 +1010 nb = -0.3 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Albite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Albite_high #NaAlSi3O8; M 262.219 g/mol +-start +1 name$ = "Albite_high" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.7 #mol.m-2.s-1 +1001 An = 2.05e-1 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.3 +1010 nb = -0.3 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Albite_high")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Albite_low #NaAlSi3O8; M 262.219 g/mol +-start +1 name$ = "Albite_low" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.7 #mol.m-2.s-1 +1001 An = 2.05e-1 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.3 +1010 nb = -0.3 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Albite_low")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Almandine#Fe3Al2(SiO4)3, M 500.4 g/mol +-start +1 name$ = "Almandine" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.0e5#mol/m2/s +1001 An = 2.31e-4#mol/m2/s +1002 Ab = 6.0e-8#mol/m2/s +1003 na = 1 +1004 nb = -0.4 +1005 Ea = 60000 +1006 En = 43200 +1007 Eb = 42300 +1008 R = 8.314 #J.deg-1.mol-1 +1009 ACTI = act("H+") +10010 Sig = 3 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Almandine")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Analcime#Na0.96Al0.96Si2.04O6:1H2O; 219.27 g/mol +-start +1 name$ = "Analcime" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5.0e7#mol.m-2.s-1 +1001 An = 1.0e-1 #mol.m-2.s-1 +1002 Ab = 7.5e-5 #mol.m-2.s-1 +1003 Ea = 63000 #J.mol-1 +1004 En = 58500 #J.mol-1 +1005 Eb = 58000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1 +1010 nb = -0.4 +1011 Sig = 2.04 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Analcime")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + + +Andalusite#Al2SiO5, M 162.9 g/mol +-start +1 name$ = "Andalusite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.39#mol/m2/s +1001 An = 8.0e-3#mol/m2/s +1002 Ab = 8.8e-15#mol/m2/s +1003 na = 0.15 +1004 nb = -1.2 +1005 Ea = 58000 +1006 En = 60000 +1007 Eb = 50000 +1008 R = 8.314 #J.deg-1.mol-1 +1009 ACTI = act("H+") +1001 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusn = An* (exp(-En/ (R * Tk)))* S +2004 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Andalusite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Andesine_ss#Ca0.4Na0.6Al1.4Si2.6O8 , M 268.613 g/mol +-start +1 name$ = "Andesine_ss" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 268.613 else S = m0 * ((m/m0)^(2/3)) * 268.613 * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +10 SR_Andesine=(SR ("Albite")*0.6)*(SR ("Anorthite")*0.4) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Andesine < 1) Then GoTo 5000 # warning no dissolution reaction +200 If (SR_Andesine > 1) Then GoTo 5000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 146.75#mol.m-2.s-1 +1001 An = 0.19 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.67 +1010 nb = -0.35 +1011 Sig = 2.6 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR_Andesine^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Andradite#Ca3Fe2(SiO4)3, M 510.9 g/mol +-start +1 name$ = "Andradite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.6e5#mol/m2/s +1001 An = 3.2e-4#mol/m2/s +1003 na = 1 +1005 Ea = 60000 +1006 En = 43200 +1008 R = 8.314 #J.deg-1.mol-1 +1009 ACTI = act("H+") +10010 Sig = 3 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusn = An* (exp(-En/ (R * Tk)))* S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Andradite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + + +Annite #KFe3AlSi3O10(OH)2; M 511.85 g/mol +-start +1 name$ = "Annite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.90e-7 #mol.m-2.s-1 +1001 An = 5e-9 #mol.m-2.s-1 +1002 Ab = 4e-10 #mol.m-2.s-1 +1003 Ea = 18200 #J.mol-1 +1004 En = 22000 #J.mol-1 +1005 Eb = 25500 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.5 +1009 nb = -0.16 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Annite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Anorthite #CaAl2Si2O8; M 278.204 g/mol +-start +1 name$ = "Anorthite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3))* GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 9.82e4 #mol.m-2.s-1 +1001 An = 1.5E-1 #mol.m-2.s-1 +1002 Ab = 1.5E-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1.22 +1010 nb = -0.35 +1011 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Anorthite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Anthophyllite #Mg7Si8O22(OH)2, M 780.807 g/mol +-start +1 name$ = "Anthophyllite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.7e-4 #mol.m-2.s-1 +1001 An = 5.0e-6 #mol.m-2.s-1 +1002 Ea = 52000 #J.mol-1 +1003 En = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.42 +1006 Sig = 8 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR ("Anthophyllite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Antigorite #Mg3Si2O5(OH4); M 277 g/mol +-start +1 name$ = "Antigorite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +#------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.8e-6 #mol.m-2.s-1 +1001 An = 2.0e-8 #mol.m-2.s-1 +1003 Ea = 27000 #J.mol-1 +1004 En = 27000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.25 +1011 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Antigorite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Augite_ss#Mg0.45Fe0.275Ca0.275SiO3;M 113.4 g/mol +-start + 2 if (PARM(1) = 0) then goto 3 else goto 5 + 3 if PARM(3) = 0 then S = PARM(2) * m * 113.4 else S = m0 * ((m/m0)^(2/3)) * 113.4 * PARM(2) + 4 GOTO 1000 + 5 S = PARM(2)*TOT("water") + 10 SR_Augite=(SR ("Wollastonite")*0.45)*(SR ("Ferrosilite")*0.275)*(SR ("Enstatite")*0.275) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Augite < 1) Then GoTo 5000 # warning no dissolution reaction +200 If (SR_Augite > 1) Then GoTo 5000 # warning no precipitation reaction +#------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.52e6 +1001 An =350 +1002 Ea =81834 +1003 En =83000 +1004 R = 8.314 +1006 Sig = 1 +1007 na =0.7 +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR_Augite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Beidellite-Ca#Ca.175Al2.35Si3.65O10(OH)2; M 366.9 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Beidellite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +#------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Beidellite-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Beidellite-Fe# Fe.175Al2.35Si3.65O10(OH)2 369.7 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Beidellite-Fe" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Beidellite-Fe")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Beidellite-K# K.35Al2.35Si3.65O10(OH)2; M 373.6 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Beidellite-K" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Beidellite-K")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Beidellite-Mg# Mg.175Al2.35Si3.65O10(OH)2; M 364.2 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Beidellite-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Beidellite-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Beidellite-Na# Na.35Al2.35Si3.65O10(OH)2 ; M 368.0 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Beidellite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Beidellite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Biotite_ss #KFe1.5Mg1.5AlSi3O10(OH)2; M 464.564 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 464.564 else S = m0 * ((m/m0)^(2/3)) * 464.564 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Biotite=(SR ("Annite")*0.5)*(SR ("Phlogopite")*0.5) + +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Biotite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Biotite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.90e-7 #mol.m-2.s-1 +1001 An = 5e-9 #mol.m-2.s-1 +1002 Ab = 4e-10 #mol.m-2.s-1 +1003 Ea = 18200 #J.mol-1 +1004 En = 22000 #J.mol-1 +1005 Eb = 25500 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.5 +1009 nb = -0.16 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR_Biotite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Bronzite_ss#Mg0.77Fe0.23SiO3, M 107.6 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 107.6 else S = m0 * ((m/m0)^(2/3)) * 107.6 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Bronzite=(SR ("Enstatite")*0.77)*(SR ("Ferrosilite")*0.23) + +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Bronzite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Bronzite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 9.5e-4# mol.m-2.s-1 +1001 An = 7.6e-1# mol.m-2.s-1 +1002 Ea = 38548# J/mol +1003 En = 66100# J/mol +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1011 Sig = 1 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR_Bronzite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Bytownite_ss#Ca0.77Na0.23Al1.77Si2.23O8, M 243.67 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 243.67 else S = m0 * ((m/m0)^(2/3)) * 243.67 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Bytownite=(SR ("Albite")*0.23)*(SR ("Anorthite")*0.77) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Bytownite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Bytownite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 18838.52 #mol.m-2.s-1 +1001 An = 0.17 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1.105 +1010 nb = -0.35 +1011 Sig = 2.23 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR_Bytownite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Chabazite-Ca# CaAl2Si4O12:6H2O +-start +1 name$ = "Chabazite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.221 #mol.m-2.s-1 +1001 An = 1.56e-4 #mol.m-2.s-1 +1002 Ab = 4.94e-5 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Chabazite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Chabazite-Na# Na2Al2Si4O12:6H2O +-start +1 name$ = "Chabazite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.221 #mol.m-2.s-1 +1001 An = 1.56e-4 #mol.m-2.s-1 +1002 Ab = 4.94e-5 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Chabazite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Chalcedony# SiO2 M 60.08 g/mol #listed as Amorphous SiO2 in DB part 1 +-start +1 name$ = "Chalcedony" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 4.563e-4#mol/m2/s +1001 Ab = 0.0353#mol/m2/s +1002 na = 0.309 +1003 nb = -0.41 +1004 Ea = 41610 +1005 Eb = 73000 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1009 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Chalcedony")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Chrysotile # Mg3Si2O5(OH4); M 278.9 g/mol +-start +1 name$ = "Chrysotile" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.8e-6 #mol.m-2.s-1 +1001 An = 2.0e-8 #mol.m-2.s-1 +1003 Ea = 27000 #J.mol-1 +1004 En = 27000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.25 +1011 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Chrysotile")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Chamosite# Fe5Al(AlSi3O10)(OH)8; M 713.44 g/mol +-start +1 name$ = "Chamosite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.5e-4 #mol.m-2.s-1 +1001 An = 4.7e-11 #mol.m-2.s-1 +1002 Ab = 2.0e-12 #mol.m-2.s-1 +1003 Ea = 30000 #J.mol-1 +1004 En = 15000 #J.mol-1 +1005 Eb = 15000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 nA = 0.74 +1009 nb = -0.19 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Chamosite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Clinochlore-14A#Mg5Al(AlSi3O10)(OH)8; M 555.79 g/mol +-start +1 name$ = "Clinochlore-14A" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.5e-4 #mol.m-2.s-1 +1001 An = 4.7e-11 #mol.m-2.s-1 +1002 Ab = 2.0e-12 #mol.m-2.s-1 +1003 Ea = 30000 #J.mol-1 +1004 En = 15000 #J.mol-1 +1005 Eb = 15000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 nA = 0.74 +1009 nb = -0.19 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Clinochlore-14A")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Clinochlore-7A# Mg5Al(AlSi3O10)(OH)8; M 555.79 g/mol +-start +1 name$ = "Clinochlore-7A" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.5e-4 #mol.m-2.s-1 +1001 An = 4.7e-11 #mol.m-2.s-1 +1002 Ab = 2.0e-12 #mol.m-2.s-1 +1003 Ea = 30000 #J.mol-1 +1004 En = 15000 #J.mol-1 +1005 Eb = 15000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 nA = 0.74 +1009 nb = -0.19 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Clinochlore-7A")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Clinoptilolite-Ca# Ca1.5Al3Si15O36:12H2O +-start +1 name$ = "Clinoptilolite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 15 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR ("Clinoptilolite-Ca") +/Sig)) +4000 moles = rate * time +5000 save moles +-end + +Clinoptilolite-Na# Na3Al3Si15O36:10H2O +-start +1 name$ = "Clinoptilolite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 15 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Clinoptilolite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Cristobalite(alpha)#SiO2; M 60.08 g/mol +-start +1 name$ = "Cristobalite(alpha)" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 4.03e-4#mol/m2/s +1001 Ab = 0.105#mol/m2/s +1002 na = 0.309 +1003 nb = -0.41 +1004 Ea = 45600 +1005 Eb = 80000 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1009 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Cristobalite(alpha)")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Cristobalite(beta)#SiO2, M 60.08 g/mol +-start +1 name$ = "Cristobalite(beta)" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 4.03e-4#mol/m2/s +1001 Ab = 0.105#mol/m2/s +1002 na = 0.309 +1003 nb = -0.41 +1004 Ea = 45600 +1005 Eb = 80000 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1009 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR ("Cristobalite(beta)")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Daphnite-14A#Fe5Al(AlSi3O10)(OH)8;M 713.44 g/mol +-start +1 name$ = "Daphnite-14A" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.5e-4 #mol.m-2.s-1 +1001 An = 4.7e-11 #mol.m-2.s-1 +1002 Ab = 2.0e-12 #mol.m-2.s-1 +1003 Ea = 30000 #J.mol-1 +1004 En = 15000 #J.mol-1 +1005 Eb = 15000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 nA = 0.74 +1009 nb = -0.19 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Daphnite-14A")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Daphnite-7A#Fe5Al(AlSi3O10)(OH)8; M 713.44 g/mol +-start +1 name$ = "Daphnite-7A" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.5e-4 #mol.m-2.s-1 +1001 An = 4.7e-11 #mol.m-2.s-1 +1002 Ab = 2.0e-12 #mol.m-2.s-1 +1003 Ea = 30000 #J.mol-1 +1004 En = 15000 #J.mol-1 +1005 Eb = 15000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 nA = 0.74 +1009 nb = -0.19 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Daphnite-7A")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Diopside #CaMgSi2O6; M 216.55 g/mol +-start +1 name$ = "Diopside" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 8.55e-5 #mol.m-2.s-1 +1001 An = 4.30e-4 #mol.m-2.s-1 +1003 Ea = 32654 #J.mol-1 +1004 En = 43866 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.25 +1009 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR ("Diopside")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Enstatite#MgSiO3;M 100.387 g/mol +-start +1 name$ = "Enstatite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 0.574 #mol.m-2.s-1 +1001 An = 6252 #mol.m-2.s-1 +1003 Ea = 46080 #J.mol-1 +1004 En = 89538 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.5 +1010 Sig = 1 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR ("Enstatite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Epidote#Ca2FeAl2Si3O12OH;M 483.215 g/mol +-start +1 name$ = "Epidote" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.09 #mol.m-2.s-1 +1001 An = 5.13e-5 #mol.m-2.s-1 +1002 Ab = 1.40e-9 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 43200 #J.mol-1 +1005 Eb = 42300 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.30 +1009 nb = -0.4 +1010 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Epidote")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Epidote-ord#Ca2FeAl2Si3O12OH;M 483.215 g/mol +-start +1 name$ = "Epidote-ord" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.14e1 #mol.m-2.s-1 +1001 An = 5.13e-5 #mol.m-2.s-1 +1002 Ab = 1.40e-9 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 43200 #J.mol-1 +1005 Eb = 42300 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.56 +1009 nb = -0.4 +1010 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Epidote-ord")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Fayalite #Fe2SiO4;M 203.771 g/mol +-start +1 name$ = "Fayalite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.20e6# mol.m-2.s-1 +1001 Ab =1.91e3# mol.m-2.s-1 +1002 Ea =70400# J/mol +1003 Eb =60900# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =0.44 +1008 nb =0.22 +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb)* S +2002 rplus = rplusa + rplusb +4000 rate = rplus * (1 - SR("Fayalite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Ferroactinolite #Ca2Fe5Si8O22(OH)2, M 970.053 g/mol, kinetic parameters from Tremolite +-start +1 name$ = "Ferroactinolite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +5 S = PARM(2)*TOT("water") +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 3.0e-3 #mol.m-2.s-1 +1001 An = 2.0e-5 #mol.m-2.s-1 +1002 Ea = 50000 #J.mol-1 +1003 En = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.22 +1006 Sig = 8 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Ferroactinolite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Forsterite #Mg2SiO4, M 140.692 g/mol +-start +1 name$ = "Forsterite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =14.8e4# mol.m-2.s-1 +1001 Ab =220# mol.m-2.s-1 +1002 Ea =70400# J/mol +1003 Eb =60900# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na = 0.44 +1008 nb = 0.22 + #Rate Equation +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusb +4000 rate = rplus * (1 - SR("Forsterite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Glass_Basalt#SiTi0.02Al0.36Fe0.19Mg0.28Ca0.26Na0.08K0.008O3.364 , M 122.566 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 122.566 else S = m0 * ((m/m0)^(2/3)) * 122.566 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR ("Glass_Basalt_leached_layer") < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR ("Glass_Basalt_leached_layer") > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 if (m0<=0) then go to 5000 +1001 Aa = 1.08e-4 #mol.m-2.s-1 +1003 Ea = 21500 #J.mol-1 +1006 R = 8.3144 #J.deg-1.mol-1 +1007 ACTI = (ACT ("H+")^3)/(ACT("Al+3")) +1008 n = 1/3 +1009 Sig = 1 + #rate equation +2000 rplus = Aa * ACTI^n * exp(-Ea/ (R * Tk)) * S +3000 rate = rplus * (1 - (SR ("Glass_Basalt_leached_layer")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Glass_Rhyolite#SiAl0.23Na0.13Fe0.05K0.05Ca0.03Mg0.007Ti0.004O2.536; M 84.165 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 84.165 else S = m0 * ((m/m0)^(2/3)) * 84.165 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR("Glass_Rhyolite_leached_layer") < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR("Glass_Rhyolite_leached_layer") > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.6e-3 #mol.m-2.s-1 +1002 Ab = 7.0e-8 #mol.m-2.s-1 +1003 Ea = 36000 #J.mol-1 +1005 Eb = 52000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.48 +1010 nb = -0.6 +1011 Sig = 1 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Glass_Rhyolite_leached_layer")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Glaucophane_ss#Na2Mg3Al2Si8O22(OH)2, M 783.531 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 783.531 else S = m0 * ((m/m0)^(2/3)) * 783.531 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Glaucophane =((SR ("Anthophyllite")*1)*(SR ("Jadeite")*2))*(SR ("Enstatite")*(-4)) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Glaucophane < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Glaucophane > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 220 #mol.m-2.s-1 +1001 Ab = 1.0e-4 #mol.m-2.s-1 +1002 Ea = 50000 #J.mol-1 +1003 Eb = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 na = 0.7 +1006 nb = -0.12 +1007 Sig = 8 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR_Glaucophane^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Grossular#Ca3Al2(SiO4)3, M 453 g/mol +-start +1 name$ = "Grossular" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.0e5#mol/m2/s +1001 An = 2.31e-4#mol/m2/s +1002 Ab = 6.0e-8#mol/m2/s +1003 na = 1 +1004 nb = -0.4 +1005 Ea = 60000 +1006 En = 43200 +1007 Eb = 42300 +1008 R = 8.314 #J.deg-1.mol-1 +1009 ACTI = act("H+") +10010 Sig = 3 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Grossular")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Heulandite-Ca# CaAl2Si7O18:6H2O +-start +1 name$ = "Heulandite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 7 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Heulandite-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Heulandite-Na# Na2Al2Si7O18:5H2O +-start +1 name$ = "Heulandite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 7 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Heulandite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Hornblende_ss#Ca2(Mg4Al)(Si7Al)O22(OH)2, M 813.927 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 813.927 else S = m0 * ((m/m0)^(2/3)) * 813.927 * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +10 SR_Hornblende =((SR ("Tremolite")*1)*(SR ("Corundum")*1))*(SR ("Enstatite")*(-1)) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Hornblende < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Hornblende > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5.0e-3 #mol.m-2.s-1 +1001 Ab = 2.1e-5 #mol.m-2.s-1 +1002 Ea = 50000 #J.mol-1 +1003 Eb = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 na = 0.17 +1006 nb = -0.12 +1007 Sig = 7 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR_Hornblende^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Illite# K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 +-start +1 name$ = "Illite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 7.3e-4 #mol.m-2.s-1 +1001 An = 3.348e-3 #mol.m-2.s-1 +1002 Ab = 6.0e-8 #mol.m-2.s-1 +1003 Ea = 50000 #J.mol-1 +1004 En = 70000 #J.mol-1 +1005 Eb = 74000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1009 nb = -0.6 +1011 Sig = 3.5 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Illite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Jadeite# NaAl(SiO3)2;M 203.9 g/mol +-start +1 name$ = "Jadeite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 25 #mol.m-2.s-1 +1001 An = 2.70e5 #mol.m-2.s-1 +1003 Ea = 46080 #J.mol-1 +1004 En = 89538 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.5 +1010 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Jadeite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Kaolinite # Al2Si2O5(OH)4; M 258.16 g/mol +-start +1 name$ = "Kaolinite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.85 #mol.m-2.s-1 +1001 An = 4.15e-3 #mol.m-2.s-1 +1002 Ab = 2.40e-11 #mol.m-2.s-1 +1003 Ea = 73000 #J.mol-1 +1004 En = 67000 #J.mol-1 +1005 Eb = 61000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.45 +1010 nb = -0.76 +1011 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 -SR("Kaolinite")^(1/Sig)) +4000 moles = rate * time +5000 save moles +-end + +K-Feldspar #KAlSi3O8; M 278.33 g/mol +-start +1 name$ = "K-Feldspar" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.05 # mol.m-2.s-1 +1001 An = 1.08e-2 # mol.m-2.s-1 +1002 Ab = 1.2e-10 # mol.m-2.s-1 +1003 Ea = 51700 # J/mol +1004 En = 60000 # J/mol +1005 Eb = 62195 # J/mol +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") # +1008 Sig = 3 +1009 nA = 0.45 +1010 nb = -0.75 + #Rate Equation +3000 rplusa = Aa * ACTI^nA * exp (-Ea/ (R * Tk)) * S +3001 rplusn = An * exp (-En/ (R * Tk)) * S +3002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* ACTI^(nC) * S +3003 rplus = rplusa + rplusn + rplusb +4000 rate = rplus * (1 - SR("K-Feldspar")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Kyanite# Al2SiO5, M 162.9 g/mol +-start +1 name$ = "Kyanite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.115#mol/m2/s +1001 An = 1e-3#mol/m2/s +1002 Ab = 1.5e-13#mol/m2/s +1003 na = 0.15 +1004 nb = -1 +1005 Ea = 58000 +1006 En = 60000 +1007 Eb = 50000 +1008 R = 8.314 #J.deg-1.mol-1 +1009 ACTI = act("H+") +1001 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusn = An* (exp(-En/ (R * Tk)))* S +2004 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Kyanite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Larnite #Ca2SiO4;M 172.237 g/mol +-start +1 name$ = "Larnite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5.25e8# mol.m-2.s-1 +1001 Ab = 8.25e5# mol.m-2.s-1 +1002 Ea = 70400# J/mol +1003 Eb = 60900# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =0.44 +1008 nb =0.22 +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb)* S +2002 rplus = rplusa + rplusb +4000 rate = rplus * (1 - SR ("Larnite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Labradorite_ss# Ca0.68Na0.32Al1.68Si2.32O8, M 245.84 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 245.84 else S = m0 * ((m/m0)^(2/3)) * 245.84 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Labradorite=(SR ("Albite")*0.32)*(SR ("Anorthite")*0.68) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Labradorite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Labradorite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5886.557 #mol.m-2.s-1 +1001 An = 0.17 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1.0 +1010 nb = -0.35 +1011 Sig = 2.32 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +2010 SR_Labradorite=(SR ("Albite")*0.32)*(SR ("Anorthite")*0.68) +3000 rate = rplus * (1 - (SR_Labradorite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Labradorite_ss_an55# Ca0.55Na0.45Al1.68Si2.32O8, M 245.84 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 245.84 else S = m0 * ((m/m0)^(2/3)) * 245.84 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 Labradorite_ss_an55=(SR ("Albite")*0.55)*(SR ("Anorthite")*0.55) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Labradorite_an55 < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Labradorite_an55 > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5886.557 #mol.m-2.s-1 +1001 An = 0.17 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1.0 +1010 nb = -0.35 +1011 Sig = 2.32 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (Labradorite_ss_an55^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Laumontite# CaAl2Si4O12:4.5H2O +-start +1 name$ = "Laumontite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.25 #mol.m-2.s-1 +1001 An = 1.39e-3 #mol.m-2.s-1 +1002 Ab = 7.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Laumontite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Lizardite #Mg3Si2O5(OH4); M 277 g/mol +-start +1 name$ = "Lizardite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.8e-6 #mol.m-2.s-1 +1001 An = 2.0e-8 #mol.m-2.s-1 +1003 Ea = 27000 #J.mol-1 +1004 En = 27000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.25 +1011 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Lizardite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Leonhardite# CaAl2Si4O12:3.5H2O +-start +1 name$ = "Leonhardite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.25 #mol.m-2.s-1 +1001 An = 1.39e-3 #mol.m-2.s-1 +1002 Ab = 7.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Leonhardite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Maximum_Microcline #KAlSi3O8; M 278.33 g/mol +-start +1 name$ = "Maximum_Microcline" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.05 # mol.m-2.s-1 +1001 An = 1.08e-2 # mol.m-2.s-1 +1002 Ab = 1.2e-10 # mol.m-2.s-1 +1003 Ea = 51700 # J/mol +1004 En = 60000 # J/mol +1005 Eb = 62195 # J/mol +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") # +1008 Sig = 3 +1009 nA = 0.45 +1010 nb = -0.75 + #Rate Equation +3000 rplusa = Aa * ACTI^nA * exp (-Ea/ (R * Tk)) * S +3001 rplusn = An * exp (-En/ (R * Tk)) * S +3002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* ACTI^(nC) * S +3003 rplus = rplusa + rplusn + rplusb +4000 rate = rplus * (1 - SR("Maximum_Microcline")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Mesolite# Ca0.667Na0.666Al2Si3O10:2.667H2O +-start +1 name$ = "Mesolite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.97 #mol.m-2.s-1 +1001 An = 1.11e-3 #mol.m-2.s-1 +1002 Ab = 5.54e-4 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Mesolite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Montmor-Ca# Ca.175Mg.35Al1.65Si4O10(OH)2 +-start +1 name$ = "Montmor-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Montmor-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Montmor-Mg# Mg.525Al1.65Si4O10(OH)2; M 363.6 g/mol +-start +1 name$ = "Montmor-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Montmor-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Montmor-K# +-start +1 name$ = "Montmor-K" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Montmor-K")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Mordenite-Ca# Ca0.5AlSi5O12:4H2O +-start +1 name$ = "Mordenite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000 else goto 1000 # warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 else goto 1000# warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 5 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Mordenite-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Mordenite-Na# NaAlSi5O12:3H2O +-start +1 name$ = "Mordenite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 5 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Mordenite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Muscovite #KAl3Si3O10(OH)2, M 398.303 g/mol +-start +1 name$ = "Muscovite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 0.000126#mol.m-2.s-1 +1001 An = 0.00000631#mol.m-2.s-1 +1002 Ab = 0.0000316#mol.m-2.s-1 +1004 Ea = 41311 #J.mol-1 +1005 En = 39301 #J.mol-1 +1006 Eb = 56950 #J.mol-1 +1008 R = 8.314 #J.deg-1.mol-1 +1009 nA = 0.37 +1010 nb = -0.22 +2000 Sig = 3 + #rate equations +2005 rplusa = Aa* (exp(-Ea/ (R * Tk)))*((act("H+"))^nA )* S +2006 rplusn = An* (exp(-En/ (R * Tk)))* S +2007 rplusb = Ab* (exp(-Eb/ (R * Tk)))*((act("H+"))^nb)* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Muscovite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Natrolite# Na2Al2Si3O10:2H2O +-start +1 name$ = "Natrolite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.97 #mol.m-2.s-1 +1001 An = 1.11e-3 #mol.m-2.s-1 +1002 Ab = 5.54e-4 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Natrolite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Nepheline #NaAlSiO4 +-start +1 name$ = "NaAlSiO4" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5e7 #mol.m-2.s-1 +1001 An = 0.1 #mol.m-2.s-1 +1002 Ab = 7.5e-5 #mol.m-2.s-1 +1003 Ea = 63000 #J.mol-1 +1004 En = 58500 #J.mol-1 +1005 Eb = 58000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1.0 +1009 nb = -0.4 +1011 Sig = 1 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("NaAlSiO4")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Nontronite-Ca# Ca.175Fe2Al.35Si3.65H2O12; M 424.7 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Nontronite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Nontronite-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Nontronite-K# K.35Fe2Al.35Si3.65H2O12; M 431.3 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Nontronite-K" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Nontronite-K")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Nontronite-Mg# Mg.175Fe2Al.35Si3.65H2O12; M 421.9 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Nontronite-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Nontronite-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Nontronite-Na# Na.35Fe2Al.35Si3.65H2O12; M 425.7 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Nontronite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Nontronite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Oligoclase_ss#Ca0.186Na0.814Al1.186Si2.814O8, M 265.2 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 265.2 else S = m0 * ((m/m0)^(2/3)) * 265.2 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Oligoclase=(SR ("Albite")*0.814)*(SR ("Anorthite")*0.186) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Oligoclase < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Oligoclase > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 6.8 #mol.m-2.s-1 +1001 An = 0.2 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.38 +1010 nb = -0.35 +1011 Sig = 2.814 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR_Oligoclase^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Olivine_ss#Mg1.8Fe0.2SiO4;M 147.31 g/mol +-start + 2 if (PARM(1) = 0) then goto 3 else goto 5 + 3 if PARM(3) = 0 then S = PARM(2) * m * 147.31 else S = m0 * ((m/m0)^(2/3)) * 113.4 * PARM(2) + 4 GOTO 1000 + 5 S = PARM(2)*TOT("water") +10 SR_Olivine=(SR ("Forsterite")*0.9)*(SR ("Fayalite")*0.1) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Olivine < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Olivine > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =14.8e4# mol.m-2.s-1 # Forsterite rate! +1001 Ab =220# mol.m-2.s-1 # Forsterite rate! +1002 Ea =70400# J/mol +1003 Eb =60900# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na = 0.44 +1008 nb = 0.22 +#Rate Equation +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR_Olivine^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Paragonite # NaAl3Si3O10(OH)2 +-start +1 name$ = "Paragonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 7.3e-4 #mol.m-2.s-1 +1001 An = 3.48e-3 #mol.m-2.s-1 +1002 Ab = 6.0e-8 #mol.m-2.s-1 +1003 Ea = 50000 #J.mol-1 +1004 En = 70000 #J.mol-1 +1005 Eb = 74000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1009 nb = -0.6 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Paragonite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Pargasite #NaCa2Al3Mg4Si6O22(OH)2, M 835.814 g/mol, kinetic parameters from glaucophane in DB P1 +-start +1 name$ = "Pargasite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 3.327e8 #mol.m-2.s-1 +1001 Ab = 5000 #mol.m-2.s-1 +1002 Ea = 85000 #J.mol-1 +1003 Eb = 94400 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 na = 0.7 +1006 nb = -0.12 +1007 Sig = 6 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2010 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Pargasite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Phlogopite #KAlMg3Si3O10(OH)2; M 417.25 +-start +1 name$ = "Phlogopite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.90e-7 #mol.m-2.s-1 +1001 An = 5e-9 #mol.m-2.s-1 +1002 Ab = 4e-10 #mol.m-2.s-1 +1003 Ea = 18200 #J.mol-1 +1004 En = 22000 #J.mol-1 +1005 Eb = 25500 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.5 +1009 nb = -0.16 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Phlogopite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Prehnite#Ca2Al2Si3O10(OH)2 ;M 415.1 g/mol +-start +1 name$ = "Prehnite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.30e3 #mol.m-2.s-1 +1001 An = 1.0 #mol.m-2.s-1 +1002 Ab = 1.53e1 #mol.m-2.s-1 +1003 Ea = 77000 #J.mol-1 +1004 En = 80000 #J.mol-1 +1005 Eb = 80000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.35 +1009 nb = -0.075 +1010 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Prehnite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Pyrophyllite#Al2Si4O10(OH)2, M 363.908 g/mol +-start +1 name$ = "Pyrophyllite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.60e4 #mol.m-2.s-1 +1001 An = 1.5e-1 #mol.m-2.s-1 +1002 Ab = 2.0e-8 #mol.m-2.s-1 +1003 Ea = 73000 #J.mol-1 +1004 En = 67000 #J.mol-1 +1005 Eb = 61000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.7 +1010 nb = -0.7 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Pyrophyllite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Quartz#SiO2; M 60.08 g/mol +-start +1 name$ = "Quartz" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 4.03e-4#mol/m2/s +1001 Ab = 0.105#mol/m2/s +1002 na = 0.309 +1003 nb = -0.41 +1004 Ea = 45600 +1005 Eb = 80000 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1009 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Quartz")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Riebeckite_ss#Na2Fe5Si8O22(OH)2, M 935.877 g/mol, kinetic parameters from tremolite +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 935.877 else S = m0 * ((m/m0)^(2/3)) * 935.877 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Riebeckite =((SR ("Wollastonite")*1)*(SR ("Jadeite")*2))*(SR ("Sillimanite")*(-2)) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Riebeckite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Riebeckite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 3.0e-3 #mol.m-2.s-1 +1001 An = 2.0e-5 #mol.m-2.s-1 +1002 Ea = 50000 #J.mol-1 +1003 En = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.22 +1006 Sig = 8 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR_Riebeckite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Sanidine_high #KAlSi3O8; M 278.33 g/mol, kinetic parameters from K-feldspar in DB P1 +-start +1 name$ = "Sanidine_high" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.05 # mol.m-2.s-1 +1001 An = 1.08e-2 # mol.m-2.s-1 +1002 Ab = 1.2e-10 # mol.m-2.s-1 +1003 Ea = 51700 # J/mol +1004 En = 60000 # J/mol +1005 Eb = 62195 # J/mol +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") # +1008 Sig = 3 +1009 nA = 0.45 +1010 nb = -0.75 + #Rate Equation +3000 rplusa = Aa * ACTI^nA * exp (-Ea/ (R * Tk)) * S +3001 rplusn = An * exp (-En/ (R * Tk)) * S +3002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* ACTI^(nC) * S +3003 rplus = rplusa + rplusn + rplusb +4000 rate = rplus * (1 - SR("Sanidine_high")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Saponite-Fe-Ca#Ca.175Fe3Al.35Si3.65O10(OH)2; M 480.5 g/mol +-start +1 name$ = "Saponite-Fe-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Fe-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Fe-Fe#Fe3.175Al.35Si3.65O10(OH)2; M 483.3 g/mol +-start +1 name$ = "Saponite-Fe-Fe" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Fe-Fe")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Fe-K#K.35Fe3Al.35Si3.65O10(OH)2; M 487.2 g/mol +-start +1 name$ = "Saponite-Fe-K" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Fe-K")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Fe-Mg#Mg.175Fe3Al.35Si3.65O10(OH)2 ; M 477.7 g/mol +-start +1 name$ = "Saponite-Fe-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Fe-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Fe-Na#Na.35Fe3Al.35Si3.65O10(OH)2; M 481.5 g/mol +-start +1 name$ = "Saponite-Fe-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Fe-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Mg-Ca#Ca.175Mg3Al.35Si3.65O10(OH)2 ; M 385.9 g/mol +-start +1 name$ = "Saponite-Mg-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Mg-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Mg-Fe#Fe.175Mg3Al.35Si3.65O10(OH)2 ; M 388.6 g/mol +-start +1 name$ = "Saponite-Mg-Fe" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Mg-Fe")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Mg-K#K.35Mg3Al.35Si3.65O10(OH)2 ; M 392.6 g/mol +-start +1 name$ = "Saponite-Mg-K" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Mg-K")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Mg-Mg#Mg3.175Al.35Si3.65O10(OH)2 ; M 383.0 g/mol +-start +1 name$ = "Saponite-Mg-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Mg-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Mg-Na#Na.35Mg3Al.35Si3.65O10(OH)2; M 386.9 g/mol +-start +1 name$ = "Saponite-Mg-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Mg-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Scolecite# CaAl2Si3O10:3H2O +-start +1 name$ = "Scolecite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.97 #mol.m-2.s-1 +1001 An = 1.11e-3 #mol.m-2.s-1 +1002 Ab = 5.54e-4 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR ("Scolecite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Sepiolite #Mg4Si6O15(OH)2:6H2O,653.22 g/mol +-start +1 name$ = "Sepiolite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.89e-3 #mol.m-2.s-1 +1001 An = 8.0e-7 #mol.m-2.s-1 +1002 Ea = 50200 #J.mol-1 +1003 En = 40700 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.248 +1006 Sig = 6 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Sepiolite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +SiO2(am)#M 60.08 g/mol +-start +1 name$ = "SiO2(am)" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 4.563e-4#mol/m2/s +1001 Ab = 0.0353#mol/m2/s +1002 na = 0.309 +1003 nb = -0.41 +1004 Ea = 41610 +1005 Eb = 73000 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1009 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("SiO2(am)") ^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Smectite-high-Fe-Mg# Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 +-start +1 name$ = "Smectite-high-Fe-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.5 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Smectite-high-Fe-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Smectite-low-Fe-Mg# Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12; 395.5 g/mol +-start +1 name$ = "Smectite-low-Fe-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.75 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Smectite-low-Fe-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Spodumene# LiAlSi2O6;M 187.9 g/mol +-start +1 name$ = "Spodumene" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 490 #mol.m-2.s-1 +1001 An = 5.40e6 #mol.m-2.s-1 +1003 Ea = 46080 #J.mol-1 +1004 En = 89538 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.5 +1010 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Spodumene")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Stilbite# Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 +-start +1 name$ = "Stilbite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 3.75 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Stilbite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Stilbite-Ca# CaAl2Si7O18:7H2O +-start +1 name$ = "Stilbite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Stilbite-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Talc #Mg3Si4O10(OH)2,379.259 g/mol +-start +1 name$ = "Talc" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 0.004424914 #mol.m-2.s-1 +1001 An = 1.56e-6 #mol.m-2.s-1 +1002 Ea = 50200 #J.mol-1 +1003 En = 40700 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.36 +1006 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Talc")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Tremolite #Ca2Mg5Si8O22(OH)2, 812.353 g/mol +-start +1 name$ = "Tremolite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 3.0e-3 #mol.m-2.s-1 +1001 An = 2.0e-5 #mol.m-2.s-1 +1002 Ea = 50000 #J.mol-1 +1003 En = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.22 +1006 Sig = 8 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Tremolite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Thomsonite# Ca2NaAl5Si5O20:6H2O +-start +1 name$ = "Thomsonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.97 #mol.m-2.s-1 +1001 An = 1.11e-3 #mol.m-2.s-1 +1002 Ab = 5.54e-4 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 5 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Thomsonite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Wollastonite#CaSiO3;M 117.1 g/mol +-start +1 name$ = "Wollastonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 700 #mol.m-2.s-1 +1001 Ab = 20 #mol.m-2.s-1 +1003 Ea = 56000 #J.mol-1 +1004 Eb = 52000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.4 +1009 nb = 0.15 +1010 Sig = 1 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Wollastonite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Zoisite#Ca2Al3(SiO4)3OH;M 457.1 g/mol +-start +1 name$ = "Zoisite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.09 #mol.m-2.s-1 +1001 An = 5.13e-5 #mol.m-2.s-1 +1002 Ab = 1.40e-9 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 43200 #J.mol-1 +1005 Eb = 42300 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.30 +1009 nb = -0.4 +1010 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Zoisite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +#### Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals############################### + +Anglesite #PbSO4; M 303.264 g/mol +-start +1 name$ = "Anglesite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.0e-2 #mol.m-2.s-1 +1002 Ab = 2e-14 #mol.m-2.s-1 +1003 Ea = 26000 #J.mol-1 +1005 Eb = 26000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.11 +1009 nb = -1.0 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR ("Anglesite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Anhydrite #CaSO4; M 136.14 g/mol +-start +1 name$ = "Anhydrite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.30e3 #mol.m-2.s-1 +1003 Ea = 37700 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.11 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Anhydrite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Fluorapatite #Ca5(PO4)3F ; M 504.302 g/mol +-start +1 name$ = "Fluorapatite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 80 #mol.m-2.s-1 +1002 Ab = 3e-2 #mol.m-2.s-1 +1003 Ea = 43000 #J.mol-1 +1005 Eb = 43000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.8 +1009 nb = 0.2 +1010 Sig = 5 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR ("Fluorapatite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Hydroxyapatite #Ca5(OH)(PO4)3 ; M 502.31 g/mol +-start +1 name$ = "Hydroxyapatite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 80 #mol.m-2.s-1 +1002 Ab = 3e-2 #mol.m-2.s-1 +1003 Ea = 43000 #J.mol-1 +1005 Eb = 43000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.8 +1009 nb = 0.2 +1010 Sig = 5 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR ("Hydroxyapatite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Barite #BaSO4 ; M 233.404 g/mol +-start +1 name$ = "Barite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 2.5e-3 #mol.m-2.s-1 +1003 Ea = 26000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.11 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Barite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Boehmite #AlO2H : M 59.988 g/mol +-start +1 name$ = "Boehmite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 2.85 #mol.m-2.s-1 +1001 An = 4.2e-3 #mol.m-2.s-1 +1002 Ab = 5.4e-11 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 60000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 1.0 +1009 nb = -1 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Boehmite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Brucite #Mg(OH)2 ; M 58.32 g/mol +-start +1 name$ = "Brucite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.2e4 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.19 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Brucite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Celestite #SrSO4 ; M 183.684 g/mol +-start +1 name$ = "Celestite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 3.8e-2 #mol.m-2.s-1 +1003 Ea = 24000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.11 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Celestite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Diaspore #AlHO2 : M 59.99 g/mol +-start +1 name$ = "Diaspore" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 2.85 #mol.m-2.s-1 +1001 An = 4.2e-3 #mol.m-2.s-1 +1002 Ab = 5.4e-11 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 60000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 1.0 +1009 nb = -1.0 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Diaspore")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Fluorite #CaF2 ; M 78.075 g/mol +-start +1 name$ = "Fluorite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.2e6 #mol.m-2.s-1 +1003 Ea = 75000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.12 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Fluorite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Gibbsite #Al(OH)3 : M 78.00 g/mol +-start +1 name$ = "Gibbsite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 20.0 #mol.m-2.s-1 +1001 An = 3.0e-2 #mol.m-2.s-1 +1002 Ab = 3.0e-10 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 60000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 1.0 +1009 nb = -1.0 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Gibbsite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Gypsum #CaSO4:2H2O : M 172.17 g/mol +-start +1 name$ = "Gypsum" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.8e4 #mol.m-2.s-1 +1003 Ea = 37700 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.11 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Gypsum")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Halite #NaCl : M 58.44 g/mol +-start +1 name$ = "Halite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1001 An = 3.3e-4 #mol.m-2.s-1 +1004 En = -22340 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1010 Sig = 1 + #rate equation +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2003 rplus =rplusn +3000 rate = rplus * (1 - (SR ("Halite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Monazite-Ce #CePO4 : M 235.087 g/mol +-start +1 name$ = "Monazite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.0e-4 #mol.m-2.s-1 +1001 An = 1.0e-7 #mol.m-2.s-1 +1002 Ab = 1.2e-11 #mol.m-2.s-1 +1003 Ea = 43000 #J.mol-1 +1004 En = 43000 #J.mol-1 +1005 Eb = 43000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.7 +1009 nb = -0.5 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Monazite-Ce")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Periclase #MgO : M 40.304 g/mol +-start +1 name$ = "Periclase" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.2e4 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.19 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Periclase")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Pyromorphite #Pb5(PO4)3Cl ; M 1356.365 g/mol +-start +1 name$ = "Pyromorphite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 58 #mol.m-2.s-1 +1003 Ea = 43000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.68 +1010 Sig = 5 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Pyromorphite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Variscite #AlPO4:2H2O ; M 157.983 g/mol +-start +1 name$ = "Variscite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.0e-4 #mol.m-2.s-1 +1002 Ab = 2.4e-7 #mol.m-2.s-1 +1003 Ea = 43000 #J.mol-1 +1005 Eb = 43000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.3 +1009 nb = -0.3 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR ("Variscite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +## carbonates + +Aragonite #CaCO3; M 100.0869 g/mol +-start +1 name$ = "Aragonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =11.025# mol.m-2.s-1 +1001 Ac = 122.5 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Aragonite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Calcite #CaCO3; M 100.0869 g/mol +-start +1 name$ = "Calcite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =5.625# mol.m-2.s-1 +1001 Ac = 62.5 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Calcite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Cerussite #PbCO3; M 267.2089 g/mol +-start +1 name$ = "Cerussite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =2.55# mol.m-2.s-1 +1001 Ac = 45.45 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Cerussite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Dawsonite # NaAlCO3(OH)2 : M 144.0 g/mol +-start +1 name$ = "Dawsonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.6e5# mol.m-2.s-1 +1001 Ac = 0.3 # mol.m-2.s-1 +1002 Ea =55000# J/mol +1003 Eac =55000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =0 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Dawsonite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Dolomite # CaMg(CO3)2: M 184.40 g/mol !!! +-start +1 name$ = "Dolomite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.2e-3# mol.m-2.s-1 +1001 Ac = 650 # mol.m-2.s-1 +1002 Ea =10000# J/mol +1003 Eac =65000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1.9 +1007 na =0.5 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Dolomite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Gaspite # NiCO3: M 118.702 g/mol +-start +1 name$ = "Gaspite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =2.6e-6# mol.m-2.s-1 +1001 Ac = 6.73e-3 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 3.73 +1007 na =0.55 +1008 kc =1000 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Gaspite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Magnesite # MgCO3: M 84.314 g/mol +-start +1 name$ = "Magnesite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =5e-4# mol.m-2.s-1 +1001 Ac = 2.7e-2 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =45000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 3.94 +1007 na =0.66 +1008 kc =380 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Magnesite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Otavite # CdCO3: M 172.419 g/mol +-start +1 name$ = "Otavite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.02# mol.m-2.s-1 +1001 Ac = 11.36 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Otavite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Rhodochrosite #MnCO3 : M 114.95 g/mol +-start +1 name$ = "Rhodochrosite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =2.28e-3# mol.m-2.s-1 +1001 Ac = 0.4 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 4.65 +1007 na =0.5 +1008 kc =1000 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Rhodochrosite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Siderite # FeCO3: M 115.856 g/mol !!! +-start +1 name$ = "Siderite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =2e-3# mol.m-2.s-1 +1001 Ac = 0.2 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 4 +1007 na =0.7 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Siderite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Smithsonite # ZnCO3: M 125.399 g/mol !!! +-start +1 name$ = "Smithsonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.94# mol.m-2.s-1 +1001 Ac = 8.89 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 2 +1007 na =1 +1008 kc =200 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Smithsonite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Strontianite # ZnCO3: M 125.399 g/mol +-start +1 name$ = "Strontianite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =2.2e-3# mol.m-2.s-1 +1001 Ac = 8.89 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =240 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Strontianite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Witherite # BaCO3: M 197.349 g/mol !!! +-start +1 name$ = "Witherite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =35# mol.m-2.s-1 +1001 Ac = 12 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Witherite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +###! + + + diff --git a/Makefile.am b/Makefile.am index 1c468a37..b16ff718 100644 --- a/Makefile.am +++ b/Makefile.am @@ -12,11 +12,13 @@ DATABASE=\ core10.dat\ frezchem.dat\ iso.dat\ + Kinec.v2.dat\ llnl.dat\ minteq.dat\ minteq.v4.dat\ PHREEQC_ThermoddemV1.10_15Dec2020.dat\ phreeqc.dat\ + phreeqc_rates.dat\ pitzer.dat\ sit.dat\ Tipping_Hurley.dat\ diff --git a/kinetic_rates.dat b/kinetic_rates.dat deleted file mode 100644 index 6f9ae3e6..00000000 --- a/kinetic_rates.dat +++ /dev/null @@ -1,152 +0,0 @@ -# Subroutines for calculating mineral dissolution rates from compilations by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023. -# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters. - # The data are entered in a KINETICS block with -parms. For example for the Albite rate of Palandri and Kharaka, Table 13: - - # KINETICS 1 - # Albite_PK - # -formula NaAlSi3O8 - - # # parms affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH - # # parm number 1 2 3, 4 5 6, 7 8, 9 10 11 - - # -parms 0 1 1, -10.16 65.0 0.457, -12.56 69.8, -15.60 71.0 -0.572 # parms 4-11 from TABLE 13 - - # In the RATES block, they are stored in memory, and retrieved by the subroutine calc_value("Palandri_rate"). - - # RATES - # Albite_PK # Palandri and Kharaka, 2004 - # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END - # 20 put(affinity, -99, 1) # store value in memory - # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i - # 40 SAVE calc_value("Palandri_rate") - # -end - -# For an example file using the rates, see: kinetic_rates.phr in https://www.hydrochemistry.eu/exmpls/kin_silicates.html - -# References -# Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068. -# Sverdrup, H.U., Oelkers, E., Erlandsson Lampa, M., Belyazid, S., Kurz, D. and Akselsson, C. (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58. -# Hermanská, 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, p.120807 -# Hermanská, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2023. A comprehensive and consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology, p.121632. - -CALCULATE_VALUES -Palandri_rate -# in KINETICS, define 11 parms: -# affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH -# parm number 1 2 3, 4 5 6, 7 8, 9 10 11 -10 affinity = get(-99, 1) # retrieve number from memory -20 -30 REM # specific area m2/mol, surface roughness -40 sp_area = get(-99, 2) : roughness = get(-99, 3) -50 -60 REM # temperature factor, gas constant -70 dif_temp = 1 / TK - 1 / 298 : R = 2.303 * 8.314e-3 : dT_R = dif_temp / R -80 -90 REM # rate by H+ -100 lgk_H = get(-99, 4) : e_H = get(-99, 5) : nH = get(-99, 6) -110 rate_H = 10^(lgk_H - e_H * dT_R) * ACT("H+")^nH -120 -130 REM # rate by hydrolysis -140 lgk_H2O = get(-99, 7) : e_H2O = get(-99, 8) -150 rate_H2O = 10^(lgk_H2O - e_H2O * dT_R) -160 -170 REM # rate by OH- -180 lgk_OH = get(-99, 9) : e_OH = get(-99, 10) : nOH = get(-99, 11) -190 rate_OH = 10^(lgk_OH - e_OH * dT_R) * ACT("H+")^nOH -200 -210 rate = rate_H + rate_H2O + rate_OH -220 area = sp_area * M0 * (M / M0)^0.67 -230 -240 rate = area * roughness * rate * affinity -250 SAVE rate * TIME --end - -Sverdrup_rate -# in KINETICS, define 34 parms: -# affinity m^2/mol roughness, temperature_factors (TABLE 4): e_H e_H2O e_CO2 e_OA e_OH,\ -# (TABLE 3): pkH nH yAl CAl xBC CBC, pKH2O yAl CAl xBC CBC zSi CSi, pKCO2 nCO2 pkOrg nOrg COrg, pkOH wOH yAl CAl xBC CBC zSi CSi -10 affinity = get(-99, 1) -20 -30 REM # specific area m2/mol, surface roughness -40 sp_area = get(-99, 2) : roughness = get(-99, 3) -50 -60 REM # temperature factors -70 dif_temp = 1 / TK - 1 / 281 -80 e_H = get(-99, 4) : e_H2O = get(-99, 5) : e_CO2 = get(-99, 6) : e_OA = get(-99, 7) : e_OH = get(-99, 8) -90 -100 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") -110 aAl = act("Al+3") -120 aSi = act("H4SiO4") -130 R = tot("OrganicMatter") -140 -150 REM # rate by H+ -160 pkH = get(-99, 9) : nH = get(-99, 10) : yAl = get(-99, 11) : CAl = get(-99, 12) : xBC = get(-99, 13) : CBC = get(-99, 14) -170 pk_H = pkH - 3 + e_H * dif_temp -180 CAl = CAl * 1e-6 -190 CBC = CBC * 1e-6 -200 rate_H = 10^-pk_H * ACT("H+")^nH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC) -210 -220 REM # rate by hydrolysis -230 pkH2O = get(-99, 15) : yAl = get(-99, 16) : CAl = get(-99, 17) : xBC = get(-99, 18) : CBC = get(-99, 19) : zSi = get(-99, 20) : CSi = get(-99, 21) -240 CAl = CAl * 1e-6 -250 CBC = CBC * 1e-6 -260 CSi = CSi * 1e-6 -270 pk_H2O = pkH2O - 3 + e_H2O * dif_temp -280 rate_H2O = 10^-pk_H2O / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi) -290 -300 REM # rate by CO2 -310 pKCO2 = get(-99, 22) : nCO2 = get(-99, 23) -320 pk_CO2 = pkCO2 - 3 + e_CO2 * dif_temp -330 rate_CO2 = 10^-pk_CO2 * SR("CO2(g)")^nCO2 -340 -350 REM # rate by Organic Acids -360 pkOrg = get(-99, 24) : nOrg = get(-99, 25) : COrg = get(-99, 26) -370 COrg = COrg * 1e-6 -380 pk_Org = pkOrg - 3 + e_OA * dif_temp -390 rate_Org = 10^-pk_Org * (R / (1 + R / COrg))^nOrg -400 -410 REM # rate by OH- -420 pkOH = get(-99, 27) : wOH = get(-99, 28) : yAl = get(-99, 29) : CAl = get(-99, 30) : xBC = get(-99, 31) : CBC = get(-99, 32) : zSi = get(-99, 33) : CSi = get(-99, 34) -430 CAl = CAl * 1e-6 -440 CBC = CBC * 1e-6 -450 CSi = CSi * 1e-6 -460 pk_OH = pkOH - 3 + e_OH * dif_temp -470 rate_OH = 10^-pk_OH * ACT("OH-")^wOH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi)# : print rate_OH -480 -490 rate = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH -500 area = sp_area * M0 * (M / M0)^0.67 -510 -520 rate = roughness * area * rate * affinity -530 SAVE rate * TIME --end - -Hermanska_rate -# in KINETICS, define 14 parms: -# parms affinity m^2/mol roughness, (TABLE 2): (acid)logk25 Aa Ea na (neutral)logk25 Ab Eb (basic)logk25 Ac Ec nc -# (Note that logk25 values are not used, they were transformed to A's.) -10 affinity = get(-99, 1) # retrieve number from memory -20 -30 REM # specific area m2/mol, surface roughness -40 sp_area = get(-99, 2) : roughness = get(-99, 3) -50 -60 REM # gas constant * Tk, act("H+") -70 RT = 8.314e-3 * TK : aH = act("H+") -80 -90 REM # rate by H+ -100 lgk_H = get(-99, 4) : Aa = get(-99, 5) : e_H = get(-99, 6) : nH = get(-99, 7) -110 rate_H = Aa * exp(- e_H / RT) * aH^nH -120 -130 REM # rate by hydrolysis -140 lgk_H2O = get(-99, 8) : Ab = get(-99, 9) : e_H2O = get(-99, 10) -150 rate_H2O = Ab * exp(- e_H2O / RT) -160 -170 REM # rate by OH- -180 lgk_OH = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14) -190 rate_OH = Ac * exp(- e_OH / RT) * aH^nOH -200 -210 rate = rate_H + rate_H2O + rate_OH -220 area = sp_area * M0 * (M / M0)^0.67 -230 -240 rate = area * roughness * rate * affinity -250 SAVE rate * TIME --end diff --git a/phreeqc.dat b/phreeqc.dat index 81550e9e..6bfc87cd 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -63,14 +63,14 @@ SOLUTION_SPECIES H+ = H+ -gamma 9.0 0 -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 - -dw 9.31e-9 838 16.315 0.809 2.376 24.01 0 -# Dw(25 C) dw_T a a2 visc a3 a_v_dif + -dw 9.31e-9 838 16.315 0 2.376 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif -# For SC, Dw(TK) *= (viscos_0_tc / viscos)^2.376 -# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. -# a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10) (not used in this database.) +# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 2.376 for H+) +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm) +# a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.) # -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database) # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. @@ -373,10 +373,10 @@ Ca+2 + CO3-2 = CaCO3 -dw 4.46e-10 # complexes: calc'd with the Pikal formula -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt Ca+2 + CO3-2 + H+ = CaHCO3+ - -log_k 11.435; -delta_h -0.871 kcal - -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 + -log_k 10.91; -delta_h 4.38 kcal + -analytic -6.009 3.377e-2 2044 -gamma 6.0 0 - -Vm 3.1911 .0104 5.7459 -2.7794 .3084 5.4 # supcrt + -Vm 30.19 .010 5.75 -2.78 .308 5.4 -dw 5.06e-10 Ca+2 + SO4-2 = CaSO4 -log_k 2.25 @@ -1570,163 +1570,28 @@ SURFACE_SPECIES Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 - -CALCULATE_VALUES - -#INCLUDE$ \phreeqc\database\kinetic_rates.dat -# Loads subroutines for calculating mineral dissolution rates compiled by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023. -# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters. - -# For an example file using the rates, see: kinetic_rates.phr from https://www.hydrochemistry.eu/exmpls/kin_silicates.html - -# References -# Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068. -# Sverdrup, H.U., Oelkers, E., Erlandsson Lampa, M., Belyazid, S., Kurz, D. and Akselsson, C. (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58. -# Hermanská, 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, p.120807 -# Hermanská, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2023. A comprehensive and consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology, p.121632. -# Subroutines for calculating mineral dissolution rates from compilations by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023. -# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters. - # The data are entered in a KINETICS block with -parms. For example for the Albite rate of Palandri and Kharaka, Table 13: - - # KINETICS 1 - # Albite_PK - # -formula NaAlSi3O8 - - # # parms affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH - # # parm number 1 2 3, 4 5 6, 7 8, 9 10 11 - - # -parms 0 1 1, -10.16 65.0 0.457, -12.56 69.8, -15.60 71.0 -0.572 # parms 4-11 from TABLE 13 - - # In the RATES block, they are stored in memory, and retrieved by the subroutine calc_value("Palandri_rate"). - - # RATES - # Albite_PK # Palandri and Kharaka, 2004 - # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END - # 20 put(affinity, -99, 1) # store value in memory - # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i - # 40 SAVE calc_value("Palandri_rate") - # -end - -Palandri_rate -# in KINETICS, define 11 parms: -# affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH -# parm number 1 2 3, 4 5 6, 7 8, 9 10 11 -10 affinity = get(-99, 1) # retrieve number from memory -20 -30 REM # specific area m2/mol, surface roughness -40 sp_area = get(-99, 2) : roughness = get(-99, 3) -50 -60 REM # temperature factor, gas constant -70 dif_temp = 1 / TK - 1 / 298 : R = 2.303 * 8.314e-3 : dT_R = dif_temp / R -80 -90 REM # rate by H+ -100 lgk_H = get(-99, 4) : e_H = get(-99, 5) : nH = get(-99, 6) -110 rate_H = 10^(lgk_H - e_H * dT_R) * ACT("H+")^nH -120 -130 REM # rate by hydrolysis -140 lgk_H2O = get(-99, 7) : e_H2O = get(-99, 8) -150 rate_H2O = 10^(lgk_H2O - e_H2O * dT_R) -160 -170 REM # rate by OH- -180 lgk_OH = get(-99, 9) : e_OH = get(-99, 10) : nOH = get(-99, 11) -190 rate_OH = 10^(lgk_OH - e_OH * dT_R) * ACT("H+")^nOH -200 -210 rate = rate_H + rate_H2O + rate_OH -220 area = sp_area * M0 * (M / M0)^0.67 -230 -240 rate = area * roughness * rate * affinity -250 SAVE rate * TIME --end - -Sverdrup_rate -# in KINETICS, define 34 parms: -# affinity m^2/mol roughness, temperature_factors (TABLE 4): e_H e_H2O e_CO2 e_OA e_OH,\ -# (TABLE 3): pkH nH yAl CAl xBC CBC, pKH2O yAl CAl xBC CBC zSi CSi, pKCO2 nCO2 pkOrg nOrg COrg, pkOH wOH yAl CAl xBC CBC zSi CSi -10 affinity = get(-99, 1) -20 -30 REM # specific area m2/mol, surface roughness -40 sp_area = get(-99, 2) : roughness = get(-99, 3) -50 -60 REM # temperature factors -70 dif_temp = 1 / TK - 1 / 281 -80 e_H = get(-99, 4) : e_H2O = get(-99, 5) : e_CO2 = get(-99, 6) : e_OA = get(-99, 7) : e_OH = get(-99, 8) -90 -100 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") -110 aAl = act("Al+3") -120 aSi = act("H4SiO4") -130 R = tot("OrganicMatter") -140 -150 REM # rate by H+ -160 pkH = get(-99, 9) : nH = get(-99, 10) : yAl = get(-99, 11) : CAl = get(-99, 12) : xBC = get(-99, 13) : CBC = get(-99, 14) -170 pk_H = pkH - 3 + e_H * dif_temp -180 CAl = CAl * 1e-6 -190 CBC = CBC * 1e-6 -200 rate_H = 10^-pk_H * ACT("H+")^nH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC) -210 -220 REM # rate by hydrolysis -230 pkH2O = get(-99, 15) : yAl = get(-99, 16) : CAl = get(-99, 17) : xBC = get(-99, 18) : CBC = get(-99, 19) : zSi = get(-99, 20) : CSi = get(-99, 21) -240 CAl = CAl * 1e-6 -250 CBC = CBC * 1e-6 -260 CSi = CSi * 1e-6 -270 pk_H2O = pkH2O - 3 + e_H2O * dif_temp -280 rate_H2O = 10^-pk_H2O / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi) -290 -300 REM # rate by CO2 -310 pKCO2 = get(-99, 22) : nCO2 = get(-99, 23) -320 pk_CO2 = pkCO2 - 3 + e_CO2 * dif_temp -330 rate_CO2 = 10^-pk_CO2 * SR("CO2(g)")^nCO2 -340 -350 REM # rate by Organic Acids -360 pkOrg = get(-99, 24) : nOrg = get(-99, 25) : COrg = get(-99, 26) -370 COrg = COrg * 1e-6 -380 pk_Org = pkOrg - 3 + e_OA * dif_temp -390 rate_Org = 10^-pk_Org * (R / (1 + R / COrg))^nOrg -400 -410 REM # rate by OH- -420 pkOH = get(-99, 27) : wOH = get(-99, 28) : yAl = get(-99, 29) : CAl = get(-99, 30) : xBC = get(-99, 31) : CBC = get(-99, 32) : zSi = get(-99, 33) : CSi = get(-99, 34) -430 CAl = CAl * 1e-6 -440 CBC = CBC * 1e-6 -450 CSi = CSi * 1e-6 -460 pk_OH = pkOH - 3 + e_OH * dif_temp -470 rate_OH = 10^-pk_OH * ACT("OH-")^wOH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi)# : print rate_OH -480 -490 rate = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH -500 area = sp_area * M0 * (M / M0)^0.67 -510 -520 rate = roughness * area * rate * affinity -530 SAVE rate * TIME --end - -Hermanska_rate -# in KINETICS, define 14 parms: -# parms affinity m^2/mol roughness, (TABLE 2): (acid)logk25 Aa Ea na (neutral)logk25 Ab Eb (basic)logk25 Ac Ec nc -# (Note that logk25 values are not used, they were transformed to A's.) -10 affinity = get(-99, 1) # retrieve number from memory -20 -30 REM # specific area m2/mol, surface roughness -40 sp_area = get(-99, 2) : roughness = get(-99, 3) -50 -60 REM # gas constant * Tk, act("H+") -70 RT = 8.314e-3 * TK : aH = act("H+") -80 -90 REM # rate by H+ -100 lgk_H = get(-99, 4) : Aa = get(-99, 5) : e_H = get(-99, 6) : nH = get(-99, 7) -110 rate_H = Aa * exp(- e_H / RT) * aH^nH -120 -130 REM # rate by hydrolysis -140 lgk_H2O = get(-99, 8) : Ab = get(-99, 9) : e_H2O = get(-99, 10) -150 rate_H2O = Ab * exp(- e_H2O / RT) -160 -170 REM # rate by OH- -180 lgk_OH = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14) -190 rate_OH = Ac * exp(- e_OH / RT) * aH^nOH -200 -210 rate = rate_H + rate_H2O + rate_OH -220 area = sp_area * M0 * (M / M0)^0.67 -230 -240 rate = area * roughness * rate * affinity -250 SAVE rate * TIME --end +MEAN_GAMMAS +CaCl2 Ca+2 1 Cl- 2 +CaSO4 Ca+2 1 SO4-2 1 +CaCO3 Ca+2 1 CO3-2 1 +Ca(OH)2 Ca+2 1 OH- 2 +MgCl2 Mg+2 1 Cl- 2 +MgSO4 Mg+2 1 SO4-2 1 +MgCO3 Mg+2 1 CO3-2 1 +Mg(OH)2 Mg+2 1 OH- 2 +NaCl Na+ 1 Cl- 1 +Na2SO4 Na+ 2 SO4-2 1 +NaHCO3 Na+ 1 HCO3- 1 +Na2CO3 Na+ 2 CO3-2 1 +NaOH Na+ 1 OH- 1 +KCl K+ 1 Cl- 1 +K2SO4 K+ 2 SO4-2 1 +HCO3 K+ 1 HCO3- 1 +K2CO3 K+ 2 CO3-2 1 +KOH K+ 1 OH- 1 +HCl H+ 1 Cl- 1 +H2SO4 H+ 2 SO4-2 1 +HBr H+ 1 Br- 1 RATES @@ -2031,26 +1896,6 @@ Pyrolusite 200 SAVE moles * SOLN_VOL -end -Albite_PK # Palandri and Kharaka, 2004 -10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END -20 put(affinity, -99, 1) # store value in memory -30 for i = 2 to 11 : put(parm(i), -99, i) : next i -40 SAVE calc_value("Palandri_rate") --end - -Albite_Svd # Sverdrup, 2019 -10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END -20 put(affinity, -99, 1) -30 for i = 2 to 34 : put(parm(i), -99, i) : next i -40 save calc_value("Sverdrup_rate") --end - -Albite_Hermanska # Hermanska et al., 2022, 2023 -10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END -20 put(affinity, -99, 1) # store value in memory -30 for i = 2 to 14 : put(parm(i), -99, i) : next i -40 SAVE calc_value("Hermanska_rate") --end END # ============================================================================================= #(a) means amorphous. (d) means disordered, or less crystalline. diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat new file mode 100644 index 00000000..97fb40f1 --- /dev/null +++ b/phreeqc_rates.dat @@ -0,0 +1,2711 @@ +# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: +# diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. +# Details are given at the end of this file. + +SOLUTION_MASTER_SPECIES +# +#element species alk gfw_formula element_gfw +# +H H+ -1.0 H 1.008 +H(0) H2 0 H +H(1) H+ -1.0 H +E e- 0 0 0 +O H2O 0 O 16.0 +O(0) O2 0 O +O(-2) H2O 0 0 +Ca Ca+2 0 Ca 40.08 +Mg Mg+2 0 Mg 24.312 +Na Na+ 0 Na 22.9898 +K K+ 0 K 39.102 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2.0 Fe +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Al Al+3 0 Al 26.9815 +Ba Ba+2 0 Ba 137.34 +Sr Sr+2 0 Sr 87.62 +Si H4SiO4 0 SiO2 28.0843 +Cl Cl- 0 Cl 35.453 +C CO3-2 2.0 HCO3 12.0111 +C(+4) CO3-2 2.0 HCO3 +C(-4) CH4 0 CH4 +Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 +S SO4-2 0 SO4 32.064 +S(6) SO4-2 0 SO4 +S(-2) HS- 1.0 S +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N +N(+3) NO2- 0 N +N(0) N2 0 N +N(-3) NH4+ 0 N 14.0067 +#Amm AmmH+ 0 AmmH 17.031 +B H3BO3 0 B 10.81 +P PO4-3 2.0 P 30.9738 +F F- 0 F 18.9984 +Li Li+ 0 Li 6.939 +Br Br- 0 Br 79.904 +Zn Zn+2 0 Zn 65.37 +Cd Cd+2 0 Cd 112.4 +Pb Pb+2 0 Pb 207.19 +Cu Cu+2 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu +Cu(+1) Cu+1 0 Cu +# redox-uncoupled gases +Hdg Hdg 0 Hdg 2.016 # H2 gas +Oxg Oxg 0 Oxg 32 # O2 gas +Mtg Mtg 0 Mtg 16.032 # CH4 gas +Sg H2Sg 0.0 H2Sg 32.064 # H2S gas +Ntg Ntg 0 Ntg 28.0134 # N2 gas + +SOLUTION_SPECIES +H+ = H+ + -gamma 9.0 0 + -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 + -dw 9.31e-9 838 16.315 0 2.376 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif +# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc +# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif + +# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 2.376 for H+) +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm) +# a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.) +# -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database) + +# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. +e- = e- +H2O = H2O + -dw 2.299e-9 -254 +# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence +Li+ = Li+ + -gamma 6.0 0 # The apparent volume parameters are defined in ref. 1 & 2 + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 + -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl + -dw 1.03e-9 -14 4.03 0.8341 1.679 +Na+ = Na+ + -gamma 4.0 0.075 + -gamma 4.08 0.082 # halite solubility + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 + # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 # for densities (rho) when I > 3. + -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 + -dw 1.33e-9 75 3.627 0 0.7037 +K+ = K+ + -gamma 3.5 0.015 + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 + -viscosity 0.116 -0.191 1.52e-2 1.40e-2 2.59e-2 0.9028 + -dw 1.96e-9 254 3.484 0 0.1964 +Mg+2 = Mg+2 + -gamma 5.5 0.20 + -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 + -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 + -dw 0.705e-9 -4 5.569 0 1.047 +Ca+2 = Ca+2 + -gamma 5.0 0.1650 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 + -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.30 # ref. 4, CaCl2 < 6 M + -dw 0.792e-9 34 5.411 0 1.046 +Sr+2 = Sr+2 + -gamma 5.260 0.121 + -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 + -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 + -dw 0.794e-9 160 0.680 0.767 1e-9 0.912 +Ba+2 = Ba+2 + -gamma 5.0 0 + -gamma 4.0 0.153 # Barite solubility + -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 + -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 + -dw 0.848e-9 174 10.53 0 3.0 +Fe+2 = Fe+2 + -gamma 6.0 0 + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 + -dw 0.719e-9 +Mn+2 = Mn+2 + -gamma 6.0 0 + -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 + -dw 0.688e-9 +Al+3 = Al+3 + -gamma 9.0 0 + -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353. + -dw 0.559e-9 +H4SiO4 = H4SiO4 + -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 + -dw 1.10e-9 +Cl- = Cl- + -gamma 3.5 0.015 + -gamma 3.63 0.017 # cf. pitzer.dat + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 + -viscosity 0 0 0 0 0 0 1 # the reference solute + -dw 2.033e-9 216 3.160 0.2071 0.7432 +CO3-2 = CO3-2 + -gamma 5.4 0 + -Vm 6.09 -2.78 -0.405 -5.30 5.02 0 0.169 101 -1.38e-2 0.9316 + -viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147 + -dw 0.955e-9 -103 2.246 7.13e-2 0.3686 +SO4-2 = SO4-2 + -gamma 5.0 -0.04 + -Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC + -viscosity -0.30 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605 + -dw 1.07e-9 -114 17 6.02e-2 4.94e-2 +NO3- = NO3- + -gamma 3.0 0 + -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 + -viscosity 8.37e-2 -0.458 1.54e-2 0.340 1.79e-2 5.02e-2 0.7381 + -dw 1.90e-9 104 1.11 +#AmmH+ = AmmH+ +# -gamma 2.5 0 +# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 +# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 +# -dw 1.98e-9 178 3.747 0 1.220 +H3BO3 = H3BO3 + -Vm 7.0643 8.8547 3.5844 -3.1451 -0.20 # supcrt + -dw 1.1e-9 +PO4-3 = PO4-3 + -gamma 4.0 0 + -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 + -dw 0.612e-9 +F- = F- + -gamma 3.5 0 + -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 + -viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 + -dw 1.46e-9 -36 4.352 +Br- = Br- + -gamma 3.0 0 + -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 + -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.820 + -dw 2.01e-9 139 2.94 0 1.304 +Zn+2 = Zn+2 + -gamma 5.0 0 + -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 + -dw 0.715e-9 +Cd+2 = Cd+2 + -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 + -dw 0.717e-9 +Pb+2 = Pb+2 + -Vm -0.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt + -dw 0.945e-9 +Cu+2 = Cu+2 + -gamma 6.0 0 + -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 + -dw 0.733e-9 +# redox-uncoupled gases +Hdg = Hdg # H2 + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 +Oxg = Oxg # O2 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 +Mtg = Mtg # CH4 + -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 +Ntg = Ntg # N2 + -Vm 7 # Pray et al., 1952, IEC 44. 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 +H2Sg = H2Sg # H2S + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 +# aqueous species +H2O = OH- + H+ + -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 + -gamma 3.5 0 + -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 + -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH + -dw 5.27e-9 478 0.8695 +2 H2O = O2 + 4 H+ + 4 e- + -log_k -86.08 + -delta_h 134.79 kcal + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 +2 H+ + 2 e- = H2 + -log_k -3.15 + -delta_h -1.759 kcal + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 +H+ + Cl- = HCl + -log_k -0.5 + -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50°C + -gamma 0 0.4256 + -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 +CO3-2 + H+ = HCO3- + -log_k 10.329; -delta_h -3.561 kcal + -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 + -Vm 10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144 + -viscosity -0.6 1.366 -1.216e-2 0e-2 3.139e-2 -1.135 1.253 + -dw 1.18e-9 -190 11.386 +CO3-2 + 2 H+ = CO2 + H2O + -log_k 16.681 + -delta_h -5.738 kcal + -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 + -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 +2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T + -log_k -1.8 + -analytical_expression 8.68 -0.0103 -2190 + -Vm 14.58 1.84 4.14 -2.46 -3.20 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 +CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O + -log_k 41.071 + -delta_h -61.039 kcal + -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 +SO4-2 + H+ = HSO4- + -log_k 1.988; -delta_h 3.85 kcal + -analytic -56.889 0.006473 2307.9 19.8858 + -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -viscosity 0.5 -6.97e-2 6.07e-2 1e-5 -0.1333 0.4865 0.7987 + -dw 1.22e-9 1000 15.0 2.861 +HS- = S-2 + H+ + -log_k -12.918 + -delta_h 12.1 kcal + -gamma 5.0 0 + -dw 0.731e-9 +SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O + -log_k 33.65 + -delta_h -60.140 kcal + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt + -dw 1.73e-9 +HS- + H+ = H2S + -log_k 6.994; -delta_h -5.30 kcal + -analytical -11.17 0.02386 3279.0 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 +2H2S = (H2S)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 +H2Sg = HSg- + H+ + -log_k -6.994; -delta_h 5.30 kcal + -analytical_expression 11.17 -0.02386 -3279.0 + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt + -dw 1.73e-9 +2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 +NO3- + 2 H+ + 2 e- = NO2- + H2O + -log_k 28.570 + -delta_h -43.760 kcal + -gamma 3.0 0 + -Vm 5.5864 5.8590 3.4472 -3.0212 1.1847 # supcrt + -dw 1.91e-9 +2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O + -log_k 207.08 + -delta_h -312.130 kcal + -Vm 7 # Pray et al., 1952, IEC 44. 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 +NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O + -log_k 119.077 + -delta_h -187.055 kcal + -gamma 2.5 0 + -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 + -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + -dw 1.98e-9 178 3.747 0 1.220 + +#AmmH+ = Amm + H+ +NH4+ = NH3 + H+ + -log_k -9.252 + -delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 + -Vm 6.69 2.8 3.58 -2.88 1.43 + -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 + -dw 2.28e-9 +#NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O +# -log_k 119.077 +# -delta_h -187.055 kcal +# -gamma 2.5 0 +# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 +#AmmH+ + SO4-2 = AmmHSO4- +NH4+ + SO4-2 = NH4SO4- + -gamma 6.54 -0.08 + -log_k 1.106; -delta_h 4.30 kcal + -Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339 + -viscosity 0.24 0 0 3.3e-3 -0.10 0.528 0.748 + -dw 1.35e-9 500 12.50 3.0 -1 +H3BO3 = H2BO3- + H+ + -log_k -9.24 + -delta_h 3.224 kcal +H3BO3 + F- = BF(OH)3- + -log_k -0.4 + -delta_h 1.850 kcal +H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O + -log_k 7.63 + -delta_h 1.618 kcal +H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O + -log_k 13.67 + -delta_h -1.614 kcal +H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O + -log_k 20.28 + -delta_h -1.846 kcal +PO4-3 + H+ = HPO4-2 + -log_k 12.346 + -delta_h -3.530 kcal + -gamma 5.0 0 + -dw 0.69e-9 + -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 +PO4-3 + 2 H+ = H2PO4- + -log_k 19.553 + -delta_h -4.520 kcal + -gamma 5.4 0 + -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 + -dw 0.846e-9 +PO4-3 + 3H+ = H3PO4 + log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 + delta_h -10.1 kJ + -Vm 7.47 12.4 6.29 -3.29 0 +H+ + F- = HF + -log_k 3.18 + -delta_h 3.18 kcal + -analytic -2.033 0.012645 429.01 + -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt +H+ + 2 F- = HF2- + -log_k 3.76 + -delta_h 4.550 kcal + -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt +Ca+2 + H2O = CaOH+ + H+ + -log_k -12.78 +Ca+2 + CO3-2 = CaCO3 + -log_k 3.224; -delta_h 3.545 kcal + -analytic -1228.732 -0.299440 35512.75 485.818 + -dw 4.46e-10 # complexes: calc'd with the Pikal formula + -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt +Ca+2 + CO3-2 + H+ = CaHCO3+ + -log_k 10.91; -delta_h 4.38 kcal + -analytic -6.009 3.377e-2 2044 + -gamma 6.0 0 + -Vm 30.19 .010 5.75 -2.78 .308 5.4 + -dw 5.06e-10 +Ca+2 + SO4-2 = CaSO4 + -log_k 2.25 + -delta_h 1.325 kcal + -dw 4.71e-10 + -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # supcrt +Ca+2 + HSO4- = CaHSO4+ + -log_k 1.08 +Ca+2 + PO4-3 = CaPO4- + -log_k 6.459 + -delta_h 3.10 kcal + -gamma 5.4 0.0 +Ca+2 + HPO4-2 = CaHPO4 + -log_k 2.739 + -delta_h 3.3 kcal +Ca+2 + H2PO4- = CaH2PO4+ + -log_k 1.408 + -delta_h 3.4 kcal + -gamma 5.4 0.0 +# Ca+2 + F- = CaF+ + # -log_k 0.94 + # -delta_h 4.120 kcal + # -gamma 5.5 0.0 + # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt +Mg+2 + H2O = MgOH+ + H+ + -log_k -11.44 + -delta_h 15.952 kcal + -gamma 6.5 0 +Mg+2 + CO3-2 = MgCO3 + -log_k 2.98 + -delta_h 2.713 kcal + -analytic 0.9910 0.00667 + -Vm -0.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt + -dw 4.21e-10 +Mg+2 + H+ + CO3-2 = MgHCO3+ + -log_k 11.399 + -delta_h -2.771 kcal + -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 + -gamma 4.0 0 + -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt + -dw 4.78e-10 +Mg+2 + SO4-2 = MgSO4 + -gamma 0 0.20 + -log_k 2.42; -delta_h 19.0 kJ + -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm 8.65 -10.21 29.58 -18.60 1.061 + -viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.70e-3 0.696 + -dw 4.45e-10 +SO4-2 + MgSO4 = Mg(SO4)2-2 + -gamma 7 0.047 + -log_k 0.52; -delta_h -13.6 kJ + -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm -8.14 -62.20 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2 + -viscosity -0.169 5e-4 -5.69e-2 0.110 2.03e-3 2.027 -1e-3 + -dw 0.845e-9 -200 8.0 0 0.965 +Mg+2 + PO4-3 = MgPO4- + -log_k 6.589 + -delta_h 3.10 kcal + -gamma 5.4 0 +Mg+2 + HPO4-2 = MgHPO4 + -log_k 2.87 + -delta_h 3.3 kcal +Mg+2 + H2PO4- = MgH2PO4+ + -log_k 1.513 + -delta_h 3.4 kcal + -gamma 5.4 0 +Mg+2 + F- = MgF+ + -log_k 1.82 + -delta_h 3.20 kcal + -gamma 4.5 0 + -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt +Na+ + OH- = NaOH + -log_k -10 # remove this complex +Na+ + HCO3- = NaHCO3 + -log_k -0.06; -delta_h 21 kJ + -gamma 0 0.2 + -Vm 7.95 0 0 0 0.609 + -viscosity -4e-2 -2.717 1.67e-5 + -dw 6.73e-10 +Na+ + SO4-2 = NaSO4- + -gamma 5.5 0 + -log_k 0.6; -delta_h -14.4 kJ + -analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC + -Vm 1.99 -10.78 21.88 -12.70 1.601 5 32.38 501 1.565e-2 0.2325 + -viscosity 0.20 -5.93e-2 -4.0e-4 8.46e-3 1.78e-3 2.308 -0.208 + -dw 1.13e-9 -23 8.50 0.392 0.521 +Na+ + HPO4-2 = NaHPO4- + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 +Na+ + F- = NaF + -log_k -0.24 + -Vm 2.7483 -1.0708 6.1709 -2.7347 -.030 # supcrt +K+ + HCO3- = KHCO3 + -log_k -0.35; -delta_h 12 kJ + -gamma 0 9.4e-3 + -Vm 9.48 0 0 0 -0.542 + -viscosity 0.7 -1.289 9e-2 +K+ + SO4-2 = KSO4- + -gamma 5.4 0.19 + -log_k 0.6; -delta_h -10.4 kJ + -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC + -Vm 13.48 -18.03 61.74 -19.60 2.046 5.4 -17.32 0 0.1522 1.919 + -viscosity -1.0 1.06 1e-4 -0.464 3.78e-2 0.539 -0.690 + -dw 0.90e-9 63 8.48 0 1.80 +K+ + HPO4-2 = KHPO4- + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 +Fe+2 + H2O = FeOH+ + H+ + -log_k -9.5 + -delta_h 13.20 kcal + -gamma 5.0 0 +Fe+2 + 3H2O = Fe(OH)3- + 3H+ + -log_k -31.0 + -delta_h 30.3 kcal + -gamma 5.0 0 +Fe+2 + Cl- = FeCl+ + -log_k 0.14 +Fe+2 + CO3-2 = FeCO3 + -log_k 4.38 +Fe+2 + HCO3- = FeHCO3+ + -log_k 2.0 +Fe+2 + SO4-2 = FeSO4 + -log_k 2.25 + -delta_h 3.230 kcal + -Vm -13 0 123 +Fe+2 + HSO4- = FeHSO4+ + -log_k 1.08 +Fe+2 + 2HS- = Fe(HS)2 + -log_k 8.95 +Fe+2 + 3HS- = Fe(HS)3- + -log_k 10.987 +Fe+2 + HPO4-2 = FeHPO4 + -log_k 3.6 +Fe+2 + H2PO4- = FeH2PO4+ + -log_k 2.7 + -gamma 5.4 0 +Fe+2 + F- = FeF+ + -log_k 1.0 +Fe+2 = Fe+3 + e- + -log_k -13.02 + -delta_h 9.680 kcal + -gamma 9.0 0 +Fe+3 + H2O = FeOH+2 + H+ + -log_k -2.19 + -delta_h 10.4 kcal + -gamma 5.0 0 +Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ + -log_k -5.67 + -delta_h 17.1 kcal + -gamma 5.4 0 +Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ + -log_k -12.56 + -delta_h 24.8 kcal +Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ + -log_k -21.6 + -delta_h 31.9 kcal + -gamma 5.4 0 +Fe+2 + 2H2O = Fe(OH)2 + 2H+ + -log_k -20.57 + -delta_h 28.565 kcal +2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ + -log_k -2.95 + -delta_h 13.5 kcal +3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ + -log_k -6.3 + -delta_h 14.3 kcal +Fe+3 + Cl- = FeCl+2 + -log_k 1.48 + -delta_h 5.6 kcal + -gamma 5.0 0 +Fe+3 + 2 Cl- = FeCl2+ + -log_k 2.13 + -gamma 5.0 0 +Fe+3 + 3 Cl- = FeCl3 + -log_k 1.13 +Fe+3 + SO4-2 = FeSO4+ + -log_k 4.04 + -delta_h 3.91 kcal + -gamma 5.0 0 +Fe+3 + HSO4- = FeHSO4+2 + -log_k 2.48 +Fe+3 + 2 SO4-2 = Fe(SO4)2- + -log_k 5.38 + -delta_h 4.60 kcal +Fe+3 + HPO4-2 = FeHPO4+ + -log_k 5.43 + -delta_h 5.76 kcal + -gamma 5.0 0 +Fe+3 + H2PO4- = FeH2PO4+2 + -log_k 5.43 + -gamma 5.4 0 +Fe+3 + F- = FeF+2 + -log_k 6.2 + -delta_h 2.7 kcal + -gamma 5.0 0 +Fe+3 + 2 F- = FeF2+ + -log_k 10.8 + -delta_h 4.8 kcal + -gamma 5.0 0 +Fe+3 + 3 F- = FeF3 + -log_k 14.0 + -delta_h 5.4 kcal +Mn+2 + H2O = MnOH+ + H+ + -log_k -10.59 + -delta_h 14.40 kcal + -gamma 5.0 0 +Mn+2 + 3H2O = Mn(OH)3- + 3H+ + -log_k -34.8 + -gamma 5.0 0 +Mn+2 + Cl- = MnCl+ + -log_k 0.61 + -gamma 5.0 0 + -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 +Mn+2 + 2 Cl- = MnCl2 + -log_k 0.25 + -Vm 1e-5 0 144 +Mn+2 + 3 Cl- = MnCl3- + -log_k -0.31 + -gamma 5.0 0 + -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 +Mn+2 + CO3-2 = MnCO3 + -log_k 4.9 +Mn+2 + HCO3- = MnHCO3+ + -log_k 1.95 + -gamma 5.0 0 +Mn+2 + SO4-2 = MnSO4 + -log_k 2.25 + -delta_h 3.370 kcal + -Vm -1.31 -1.83 62.3 -2.7 +Mn+2 + 2 NO3- = Mn(NO3)2 + -log_k 0.6 + -delta_h -0.396 kcal + -Vm 6.16 0 29.4 0 0.9 +Mn+2 + F- = MnF+ + -log_k 0.84 + -gamma 5.0 0 +Mn+2 = Mn+3 + e- + -log_k -25.51 + -delta_h 25.80 kcal + -gamma 9.0 0 +Al+3 + H2O = AlOH+2 + H+ + -log_k -5.0 + -delta_h 11.49 kcal + -analytic -38.253 0.0 -656.27 14.327 + -gamma 5.4 0 + -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353. +Al+3 + 2 H2O = Al(OH)2+ + 2 H+ + -log_k -10.1 + -delta_h 26.90 kcal + -gamma 5.4 0 + -analytic 88.50 0.0 -9391.6 -27.121 +Al+3 + 3 H2O = Al(OH)3 + 3 H+ + -log_k -16.9 + -delta_h 39.89 kcal + -analytic 226.374 0.0 -18247.8 -73.597 +Al+3 + 4 H2O = Al(OH)4- + 4 H+ + -log_k -22.7 + -delta_h 42.30 kcal + -analytic 51.578 0.0 -11168.9 -14.865 + -gamma 4.5 0 + -dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959 +Al+3 + SO4-2 = AlSO4+ + -log_k 3.5 + -delta_h 2.29 kcal + -gamma 4.5 0 +Al+3 + 2SO4-2 = Al(SO4)2- + -log_k 5.0 + -delta_h 3.11 kcal + -gamma 4.5 0 +Al+3 + HSO4- = AlHSO4+2 + -log_k 0.46 +Al+3 + F- = AlF+2 + -log_k 7.0 + -delta_h 1.060 kcal + -gamma 5.4 0 +Al+3 + 2 F- = AlF2+ + -log_k 12.7 + -delta_h 1.980 kcal + -gamma 5.4 0 +Al+3 + 3 F- = AlF3 + -log_k 16.8 + -delta_h 2.160 kcal +Al+3 + 4 F- = AlF4- + -log_k 19.4 + -delta_h 2.20 kcal + -gamma 4.5 0 +# Al+3 + 5 F- = AlF5-2 + # log_k 20.6 + # delta_h 1.840 kcal +# Al+3 + 6 F- = AlF6-3 + # log_k 20.6 + # delta_h -1.670 kcal +H4SiO4 = H3SiO4- + H+ + -log_k -9.83 + -delta_h 6.12 kcal + -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 + -gamma 4 0 + -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1 +H4SiO4 = H2SiO4-2 + 2 H+ + -log_k -23.0 + -delta_h 17.6 kcal + -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 + -gamma 5.4 0 +H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O + -log_k 30.18 + -delta_h -16.260 kcal + -gamma 5.0 0 + -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt +Ba+2 + H2O = BaOH+ + H+ + -log_k -13.47 + -gamma 5.0 0 +Ba+2 + CO3-2 = BaCO3 + -log_k 2.71 + -delta_h 3.55 kcal + -analytic 0.113 0.008721 + -Vm .2907 -7.0717 8.5295 -2.4867 -.0300 # supcrt +Ba+2 + HCO3- = BaHCO3+ + -log_k 0.982 + -delta_h 5.56 kcal + -analytic -3.0938 0.013669 +Ba+2 + SO4-2 = BaSO4 + -log_k 2.7 +Sr+2 + H2O = SrOH+ + H+ + -log_k -13.29 + -gamma 5.0 0 +Sr+2 + CO3-2 + H+ = SrHCO3+ + -log_k 11.509 + -delta_h 2.489 kcal + -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 +Sr+2 + CO3-2 = SrCO3 + -log_k 2.81 + -delta_h 5.22 kcal + -analytic -1.019 0.012826 + -Vm -.1787 -8.2177 8.9799 -2.4393 -.0300 # supcrt +Sr+2 + SO4-2 = SrSO4 + -log_k 2.29 + -delta_h 2.08 kcal + -Vm 6.7910 -.9666 6.1300 -2.7390 -.0010 # celestite solubility +Li+ + SO4-2 = LiSO4- + -log_k 0.64 + -gamma 5.0 0 +Cu+2 + e- = Cu+ + -log_k 2.72 + -delta_h 1.65 kcal + -gamma 2.5 0 +Cu+ + 2Cl- = CuCl2- + -log_k 5.50 + -delta_h -0.42 kcal + -gamma 4.0 0 +Cu+ + 3Cl- = CuCl3-2 + -log_k 5.70 + -delta_h 0.26 kcal + -gamma 5.0 0.0 +Cu+2 + CO3-2 = CuCO3 + -log_k 6.73 +Cu+2 + 2CO3-2 = Cu(CO3)2-2 + -log_k 9.83 +Cu+2 + HCO3- = CuHCO3+ + -log_k 2.7 +Cu+2 + Cl- = CuCl+ + -log_k 0.43 + -delta_h 8.65 kcal + -gamma 4.0 0 + -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 +Cu+2 + 2Cl- = CuCl2 + -log_k 0.16 + -delta_h 10.56 kcal + -Vm 26.8 0 -136 +Cu+2 + 3Cl- = CuCl3- + -log_k -2.29 + -delta_h 13.69 kcal + -gamma 4.0 0 +Cu+2 + 4Cl- = CuCl4-2 + -log_k -4.59 + -delta_h 17.78 kcal + -gamma 5.0 0 +Cu+2 + F- = CuF+ + -log_k 1.26 + -delta_h 1.62 kcal +Cu+2 + H2O = CuOH+ + H+ + -log_k -8.0 + -gamma 4.0 0 +Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ + -log_k -13.68 +Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ + -log_k -26.9 +Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ + -log_k -39.6 +2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ + -log_k -10.359 + -delta_h 17.539 kcal + -analytical 2.497 0.0 -3833.0 +Cu+2 + SO4-2 = CuSO4 + -log_k 2.31 + -delta_h 1.220 kcal + -Vm 5.21 0 -14.6 +Cu+2 + 3HS- = Cu(HS)3- + -log_k 25.9 +Zn+2 + H2O = ZnOH+ + H+ + -log_k -8.96 + -delta_h 13.4 kcal +Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ + -log_k -16.9 +Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ + -log_k -28.4 +Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ + -log_k -41.2 +Zn+2 + Cl- = ZnCl+ + -log_k 0.43 + -delta_h 7.79 kcal + -gamma 4.0 0 + -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 +Zn+2 + 2 Cl- = ZnCl2 + -log_k 0.45 + -delta_h 8.5 kcal + -Vm -10.1 4.57 241 -2.97 -1e-3 +Zn+2 + 3Cl- = ZnCl3- + -log_k 0.5 + -delta_h 9.56 kcal + -gamma 4.0 0 + -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 +Zn+2 + 4Cl- = ZnCl4-2 + -log_k 0.2 + -delta_h 10.96 kcal + -gamma 5.0 0 + -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 +Zn+2 + H2O + Cl- = ZnOHCl + H+ + -log_k -7.48 +Zn+2 + 2HS- = Zn(HS)2 + -log_k 14.94 +Zn+2 + 3HS- = Zn(HS)3- + -log_k 16.1 +Zn+2 + CO3-2 = ZnCO3 + -log_k 5.3 +Zn+2 + 2CO3-2 = Zn(CO3)2-2 + -log_k 9.63 +Zn+2 + HCO3- = ZnHCO3+ + -log_k 2.1 +Zn+2 + SO4-2 = ZnSO4 + -log_k 2.37 + -delta_h 1.36 kcal + -Vm 2.51 0 18.8 +Zn+2 + 2SO4-2 = Zn(SO4)2-2 + -log_k 3.28 + -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 +Zn+2 + Br- = ZnBr+ + -log_k -0.58 +Zn+2 + 2Br- = ZnBr2 + -log_k -0.98 +Zn+2 + F- = ZnF+ + -log_k 1.15 + -delta_h 2.22 kcal +Cd+2 + H2O = CdOH+ + H+ + -log_k -10.08 + -delta_h 13.1 kcal +Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ + -log_k -20.35 +Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ + -log_k -33.3 +Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ + -log_k -47.35 +2Cd+2 + H2O = Cd2OH+3 + H+ + -log_k -9.39 + -delta_h 10.9 kcal +Cd+2 + H2O + Cl- = CdOHCl + H+ + -log_k -7.404 + -delta_h 4.355 kcal +Cd+2 + NO3- = CdNO3+ + -log_k 0.4 + -delta_h -5.2 kcal + -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 +Cd+2 + Cl- = CdCl+ + -log_k 1.98 + -delta_h 0.59 kcal + -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 +Cd+2 + 2 Cl- = CdCl2 + -log_k 2.6 + -delta_h 1.24 kcal + -Vm 5.53 +Cd+2 + 3 Cl- = CdCl3- + -log_k 2.4 + -delta_h 3.9 kcal + -Vm 4.6 0 83.9 0 0 0 0 0 0 1 +Cd+2 + CO3-2 = CdCO3 + -log_k 2.9 +Cd+2 + 2CO3-2 = Cd(CO3)2-2 + -log_k 6.4 +Cd+2 + HCO3- = CdHCO3+ + -log_k 1.5 +Cd+2 + SO4-2 = CdSO4 + -log_k 2.46 + -delta_h 1.08 kcal + -Vm 10.4 0 57.9 +Cd+2 + 2SO4-2 = Cd(SO4)2-2 + -log_k 3.5 + -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 +Cd+2 + Br- = CdBr+ + -log_k 2.17 + -delta_h -0.81 kcal +Cd+2 + 2Br- = CdBr2 + -log_k 2.9 +Cd+2 + F- = CdF+ + -log_k 1.1 +Cd+2 + 2F- = CdF2 + -log_k 1.5 +Cd+2 + HS- = CdHS+ + -log_k 10.17 +Cd+2 + 2HS- = Cd(HS)2 + -log_k 16.53 +Cd+2 + 3HS- = Cd(HS)3- + -log_k 18.71 +Cd+2 + 4HS- = Cd(HS)4-2 + -log_k 20.9 +Pb+2 + H2O = PbOH+ + H+ + -log_k -7.71 +Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ + -log_k -17.12 +Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ + -log_k -28.06 +Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ + -log_k -39.7 +2 Pb+2 + H2O = Pb2OH+3 + H+ + -log_k -6.36 +Pb+2 + Cl- = PbCl+ + -log_k 1.6 + -delta_h 4.38 kcal + -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt +Pb+2 + 2 Cl- = PbCl2 + -log_k 1.8 + -delta_h 1.08 kcal + -Vm 6.5402 8.1879 2.5318 -3.1175 -.0300 # supcrt +Pb+2 + 3 Cl- = PbCl3- + -log_k 1.7 + -delta_h 2.17 kcal + -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt +Pb+2 + 4 Cl- = PbCl4-2 + -log_k 1.38 + -delta_h 3.53 kcal + -Vm 16.4150 32.2997 -6.9452 -4.1143 2.3118 # supcrt +Pb+2 + CO3-2 = PbCO3 + -log_k 7.24 +Pb+2 + 2 CO3-2 = Pb(CO3)2-2 + -log_k 10.64 +Pb+2 + HCO3- = PbHCO3+ + -log_k 2.9 +Pb+2 + SO4-2 = PbSO4 + -log_k 2.75 +Pb+2 + 2 SO4-2 = Pb(SO4)2-2 + -log_k 3.47 +Pb+2 + 2HS- = Pb(HS)2 + -log_k 15.27 +Pb+2 + 3HS- = Pb(HS)3- + -log_k 16.57 +3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ + -log_k -23.88 + -delta_h 26.5 kcal +Pb+2 + NO3- = PbNO3+ + -log_k 1.17 +Pb+2 + Br- = PbBr+ + -log_k 1.77 + -delta_h 2.88 kcal +Pb+2 + 2Br- = PbBr2 + -log_k 1.44 +Pb+2 + F- = PbF+ + -log_k 1.25 +Pb+2 + 2F- = PbF2 + -log_k 2.56 +Pb+2 + 3F- = PbF3- + -log_k 3.42 +Pb+2 + 4F- = PbF4-2 + -log_k 3.1 + +PHASES +Calcite + CaCO3 = CO3-2 + Ca+2 + -log_k -8.48 + -delta_h -2.297 kcal + -analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982 + -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) +Aragonite + CaCO3 = CO3-2 + Ca+2 + -log_k -8.336 + -delta_h -2.589 kcal + -analytic -171.9773 -0.077993 2903.293 71.595 + -Vm 34.04 +Dolomite + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + -log_k -17.09 + -delta_h -9.436 kcal + -analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275. + -Vm 64.5 +Siderite + FeCO3 = Fe+2 + CO3-2 + -log_k -10.89 + -delta_h -2.480 kcal + -Vm 29.2 +Rhodochrosite + MnCO3 = Mn+2 + CO3-2 + -log_k -11.13 + -delta_h -1.430 kcal + -Vm 31.1 +Strontianite + SrCO3 = Sr+2 + CO3-2 + -log_k -9.271 + -delta_h -0.400 kcal + -analytic 155.0305 0.0 -7239.594 -56.58638 + -Vm 39.69 +Witherite + BaCO3 = Ba+2 + CO3-2 + -log_k -8.562 + -delta_h 0.703 kcal + -analytic 607.642 0.121098 -20011.25 -236.4948 + -Vm 46 +Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + -log_k -4.58 + -delta_h -0.109 kcal + -analytic 68.2401 0.0 -3221.51 -25.0627 + -analytical_expression 93.7 5.99E-03 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62 + -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) +Anhydrite + CaSO4 = Ca+2 + SO4-2 + -log_k -4.36 + -delta_h -1.710 kcal + -analytic 84.90 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323. + -Vm 46.1 # 136.14 / 2.95 +Celestite + SrSO4 = Sr+2 + SO4-2 + -log_k -6.63 + -delta_h -4.037 kcal +# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 + -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464. + -Vm 46.4 +Barite + BaSO4 = Ba+2 + SO4-2 + -log_k -9.97 + -delta_h 6.35 kcal + -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 + -Vm 52.9 +Arcanite + K2SO4 = SO4-2 + 2 K+ + log_k -1.776; -delta_h 5 kcal + -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 + # Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06 + -Vm 65.5 +Mirabilite + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 + Vm 216 +Thenardite + Na2SO4 = 2 Na+ + SO4-2 + -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 + -Vm 52.9 +Epsomite + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -1.74; -delta_h 10.57 kJ + -analytical_expression -3.59 6.21e-3 + Vm 147 +Hexahydrite + MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O + log_k -1.57; -delta_h 2.35 kJ + -analytical_expression -1.978 1.38e-3 + Vm 132 +Kieserite + MgSO4:H2O = Mg+2 + SO4-2 + H2O + log_k -1.16; -delta_h 9.22 kJ + -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 + Vm 53.8 +Hydroxyapatite + Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 + -log_k -3.421 + -delta_h -36.155 kcal + -Vm 128.9 +Fluorite + CaF2 = Ca+2 + 2 F- + -log_k -10.6 + -delta_h 4.69 kcal + -analytic 66.348 0.0 -4298.2 -25.271 + -Vm 15.7 +SiO2(a) + SiO2 + 2 H2O = H4SiO4 + -log_k -2.71 + -delta_h 3.340 kcal + -analytic -0.26 0.0 -731.0 +Chalcedony + SiO2 + 2 H2O = H4SiO4 + -log_k -3.55 + -delta_h 4.720 kcal + -analytic -0.09 0.0 -1032.0 + -Vm 23.1 +Quartz + SiO2 + 2 H2O = H4SiO4 + -log_k -3.98 + -delta_h 5.990 kcal + -analytic 0.41 0.0 -1309.0 + -Vm 22.67 +Gibbsite + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + -log_k 8.11 + -delta_h -22.800 kcal + -Vm 32.22 +Al(OH)3(a) + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + -log_k 10.8 + -delta_h -26.500 kcal +Kaolinite + Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 + -log_k 7.435 + -delta_h -35.300 kcal + -Vm 99.35 +Albite + NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 + -log_k -18.002 + -delta_h 25.896 kcal + -Vm 101.31 +Anorthite + CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 + -log_k -19.714 + -delta_h 11.580 kcal + -Vm 105.05 +K-feldspar + KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 + -log_k -20.573 + -delta_h 30.820 kcal + -Vm 108.15 +K-mica + KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 + -log_k 12.703 + -delta_h -59.376 kcal +Chlorite(14A) + Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O + -log_k 68.38 + -delta_h -151.494 kcal +Ca-Montmorillonite + Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ + -log_k -45.027 + -delta_h 58.373 kcal + -Vm 156.16 +Talc + Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 + -log_k 21.399 + -delta_h -46.352 kcal + -Vm 68.34 +Illite + K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+ + -log_k -40.267 + -delta_h 54.684 kcal + -Vm 141.48 +Chrysotile + Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 + -log_k 32.2 + -delta_h -46.800 kcal + -analytic 13.248 0.0 10217.1 -6.1894 + -Vm 106.5808 # 277.11/2.60 +Sepiolite + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 + -log_k 15.760 + -delta_h -10.700 kcal + -Vm 143.765 +Sepiolite(d) + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 + -log_k 18.66 +Hematite + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + -log_k -4.008 + -delta_h -30.845 kcal + -Vm 30.39 +Goethite + FeOOH + 3 H+ = Fe+3 + 2 H2O + -log_k -1.0 + -delta_h -14.48 kcal + -Vm 20.84 +Fe(OH)3(a) + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + -log_k 4.891 +Pyrite + FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- + -log_k -18.479 + -delta_h 11.300 kcal + -Vm 23.48 +FeS(ppt) + FeS + H+ = Fe+2 + HS- + -log_k -3.915 +Mackinawite + FeS + H+ = Fe+2 + HS- + -log_k -4.648 + -Vm 20.45 +Sulfur + S + 2H+ + 2e- = H2S + -log_k 4.882 + -delta_h -9.5 kcal +Vivianite + Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O + -log_k -36.0 +Pyrolusite # H2O added for surface calc's + MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O + -log_k 41.38 + -delta_h -65.110 kcal +Hausmannite + Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O + -log_k 61.03 + -delta_h -100.640 kcal +Manganite + MnOOH + 3 H+ + e- = Mn+2 + 2 H2O + -log_k 25.34 +Pyrochroite + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + -log_k 15.2 +Halite + NaCl = Cl- + Na+ + log_k 1.570 + -delta_h 1.37 + #-analytic -713.4616 -.1201241 37302.21 262.4583 -2106915. + -Vm 27.1 +Sylvite + KCl = K+ + Cl- + log_k 0.900 + -delta_h 8.5 + # -analytic 3.984 0.0 -919.55 + Vm 37.5 +# Gases... +CO2(g) + CO2 = CO2 + -log_k -1.468 + -delta_h -4.776 kcal + -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 + -T_c 304.2 # critical T, K + -P_c 72.86 # critical P, atm + -Omega 0.225 # acentric factor +H2O(g) + H2O = H2O + -log_k 1.506; delta_h -44.03 kJ + -T_c 647.3; -P_c 217.60; -Omega 0.344 + -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 +O2(g) + O2 = O2 + -log_k -2.8983 + -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 + -T_c 154.6; -P_c 49.80; -Omega 0.021 +H2(g) + H2 = H2 + -log_k -3.1050 + -delta_h -4.184 kJ + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + -T_c 33.2; -P_c 12.80; -Omega -0.225 +N2(g) + N2 = N2 + -log_k -3.1864 + -analytic -58.453 1.818e-3 3199 17.909 -27460 + -T_c 126.2; -P_c 33.50; -Omega 0.039 +H2S(g) + H2S = H+ + HS- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2; -P_c 88.20; -Omega 0.1 +CH4(g) + CH4 = CH4 + -log_k -2.8 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 +#Amm(g) +# Amm = Amm +NH3(g) + NH3 = NH3 + -log_k 1.7966 + -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192 + -T_c 405.6; -P_c 111.3; -Omega 0.25 +# redox-uncoupled gases +Oxg(g) + Oxg = Oxg + -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 + -T_c 154.6 ; -P_c 49.80 ; -Omega 0.021 +Hdg(g) + Hdg = Hdg + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + -T_c 33.2 ; -P_c 12.80 ; -Omega -0.225 +Ntg(g) + Ntg = Ntg + -analytic -58.453 1.81800e-3 3199 17.909 -27460 + T_c 126.2 ; -P_c 33.50 ; -Omega 0.039 +Mtg(g) + Mtg = Mtg + -log_k -2.8 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 +H2Sg(g) + H2Sg = H+ + HSg- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 +Melanterite + FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 + -log_k -2.209 + -delta_h 4.910 kcal + -analytic 1.447 -0.004153 0.0 0.0 -214949.0 +Alunite + KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O + -log_k -1.4 + -delta_h -50.250 kcal +Jarosite-K + KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2 + -log_k -9.21 + -delta_h -31.280 kcal +Zn(OH)2(e) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + -log_k 11.5 +Smithsonite + ZnCO3 = Zn+2 + CO3-2 + -log_k -10.0 + -delta_h -4.36 kcal +Sphalerite + ZnS + H+ = Zn+2 + HS- + -log_k -11.618 + -delta_h 8.250 kcal +Willemite 289 + Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 + -log_k 15.33 + -delta_h -33.37 kcal +Cd(OH)2 + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + -log_k 13.65 +Otavite 315 + CdCO3 = Cd+2 + CO3-2 + -log_k -12.1 + -delta_h -0.019 kcal +CdSiO3 328 + CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 + -log_k 9.06 + -delta_h -16.63 kcal +CdSO4 329 + CdSO4 = Cd+2 + SO4-2 + -log_k -0.1 + -delta_h -14.74 kcal +Cerussite 365 + PbCO3 = Pb+2 + CO3-2 + -log_k -13.13 + -delta_h 4.86 kcal +Anglesite 384 + PbSO4 = Pb+2 + SO4-2 + -log_k -7.79 + -delta_h 2.15 kcal +Pb(OH)2 389 + Pb(OH)2 + 2H+ = Pb+2 + 2H2O + -log_k 8.15 + -delta_h -13.99 kcal + +EXCHANGE_MASTER_SPECIES + X X- +EXCHANGE_SPECIES + X- = X- + -log_k 0.0 + + Na+ + X- = NaX + -log_k 0.0 + -gamma 4.08 0.082 + + K+ + X- = KX + -log_k 0.7 + -gamma 3.5 0.015 + -delta_h -4.3 # Jardine & Sparks, 1984 + + Li+ + X- = LiX + -log_k -0.08 + -gamma 6.0 0 + -delta_h 1.4 # Merriam & Thomas, 1956 + +# !!!!! +# H+ + X- = HX +# -log_k 1.0 +# -gamma 9.0 0 + +# AmmH+ + X- = AmmHX + NH4+ + X- = NH4X + -log_k 0.6 + -gamma 2.5 0 + -delta_h -2.4 # Laudelout et al., 1968 + + Ca+2 + 2X- = CaX2 + -log_k 0.8 + -gamma 5.0 0.165 + -delta_h 7.2 # Van Bladel & Gheyl, 1980 + + Mg+2 + 2X- = MgX2 + -log_k 0.6 + -gamma 5.5 0.2 + -delta_h 7.4 # Laudelout et al., 1968 + + Sr+2 + 2X- = SrX2 + -log_k 0.91 + -gamma 5.26 0.121 + -delta_h 5.5 # Laudelout et al., 1968 + + Ba+2 + 2X- = BaX2 + -log_k 0.91 + -gamma 4.0 0.153 + -delta_h 4.5 # Laudelout et al., 1968 + + Mn+2 + 2X- = MnX2 + -log_k 0.52 + -gamma 6.0 0 + + Fe+2 + 2X- = FeX2 + -log_k 0.44 + -gamma 6.0 0 + + Cu+2 + 2X- = CuX2 + -log_k 0.6 + -gamma 6.0 0 + + Zn+2 + 2X- = ZnX2 + -log_k 0.8 + -gamma 5.0 0 + + Cd+2 + 2X- = CdX2 + -log_k 0.8 + -gamma 0.0 0 + + Pb+2 + 2X- = PbX2 + -log_k 1.05 + -gamma 0.0 0 + + Al+3 + 3X- = AlX3 + -log_k 0.41 + -gamma 9.0 0 + + AlOH+2 + 2X- = AlOHX2 + -log_k 0.89 + -gamma 0.0 0 + +SURFACE_MASTER_SPECIES + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH +SURFACE_SPECIES +# All surface data from +# Dzombak and Morel, 1990 +# +# +# Acid-base data from table 5.7 +# +# strong binding site--Hfo_s, + + Hfo_sOH = Hfo_sOH + -log_k 0 + + Hfo_sOH + H+ = Hfo_sOH2+ + -log_k 7.29 # = pKa1,int + + Hfo_sOH = Hfo_sO- + H+ + -log_k -8.93 # = -pKa2,int + +# weak binding site--Hfo_w + + Hfo_wOH = Hfo_wOH + -log_k 0 + + Hfo_wOH + H+ = Hfo_wOH2+ + -log_k 7.29 # = pKa1,int + + Hfo_wOH = Hfo_wO- + H+ + -log_k -8.93 # = -pKa2,int +############################################### +# CATIONS # +############################################### +# +# Cations from table 10.1 or 10.5 +# +# Calcium + Hfo_sOH + Ca+2 = Hfo_sOHCa+2 + -log_k 4.97 + + Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ + -log_k -5.85 +# Strontium + Hfo_sOH + Sr+2 = Hfo_sOHSr+2 + -log_k 5.01 + + Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ + -log_k -6.58 + + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ + -log_k -17.6 +# Barium + Hfo_sOH + Ba+2 = Hfo_sOHBa+2 + -log_k 5.46 + + Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ + -log_k -7.2 # table 10.5 +# +# Cations from table 10.2 +# +# Cadmium + Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ + -log_k 0.47 + + Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ + -log_k -2.91 +# Zinc + Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ + -log_k 0.99 + + Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ + -log_k -1.99 +# Copper + Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ + -log_k 2.89 + + Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ + -log_k 0.6 # table 10.5 +# Lead + Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ + -log_k 4.65 + + Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ + -log_k 0.3 # table 10.5 +# +# Derived constants table 10.5 +# +# Magnesium + Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ + -log_k -4.6 +# Manganese + Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ + -log_k -0.4 # table 10.5 + + Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ + -log_k -3.5 # table 10.5 +# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096 + Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ + -log_k -0.95 +# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M + Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ + -log_k -2.98 + + Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ + -log_k -11.55 +############################################### +# ANIONS # +############################################### +# +# Anions from table 10.6 +# +# Phosphate + Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O + -log_k 31.29 + + Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O + -log_k 25.39 + + Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O + -log_k 17.72 +# +# Anions from table 10.7 +# +# Borate + Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O + -log_k 0.62 +# +# Anions from table 10.8 +# +# Sulfate + Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O + -log_k 7.78 + + Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 + -log_k 0.79 +# +# Derived constants table 10.10 +# + Hfo_wOH + F- + H+ = Hfo_wF + H2O + -log_k 8.7 + + Hfo_wOH + F- = Hfo_wOHF- + -log_k 1.6 +# +# Carbonate: Van Geen et al., 1994 reoptimized for D&M model +# + Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O + -log_k 12.56 + + Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O + -log_k 20.62 +# +# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422. +# + Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 + Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 + Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 +MEAN_GAMMAS +CaCl2 Ca+2 1 Cl- 2 +CaSO4 Ca+2 1 SO4-2 1 +CaCO3 Ca+2 1 CO3-2 1 +Ca(OH)2 Ca+2 1 OH- 2 +MgCl2 Mg+2 1 Cl- 2 +MgSO4 Mg+2 1 SO4-2 1 +MgCO3 Mg+2 1 CO3-2 1 +Mg(OH)2 Mg+2 1 OH- 2 +NaCl Na+ 1 Cl- 1 +Na2SO4 Na+ 2 SO4-2 1 +NaHCO3 Na+ 1 HCO3- 1 +Na2CO3 Na+ 2 CO3-2 1 +NaOH Na+ 1 OH- 1 +KCl K+ 1 Cl- 1 +K2SO4 K+ 2 SO4-2 1 +HCO3 K+ 1 HCO3- 1 +K2CO3 K+ 2 CO3-2 1 +KOH K+ 1 OH- 1 +HCl H+ 1 Cl- 1 +H2SO4 H+ 2 SO4-2 1 +HBr H+ 1 Br- 1 + +RATES + +########### +#Quartz +########### +# +####### +# Example of quartz kinetic rates block: +# KINETICS +# Quartz +# -m0 158.8 # 90 % Qu +# -parms 0.146 1.5 +# -step 3.1536e8 in 10 +# -tol 1e-12 + +Quartz + -start +1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 +2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol +3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) +4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz +5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 + +10 dif_temp = 1/TK - 1/298 +20 pk_w = 13.7 + 4700.4 * dif_temp +40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) +# Integrate... +50 SAVE moles * TIME + -end + +########### +#K-feldspar +########### +# +# Sverdrup and Warfvinge, 1995, Estimating field weathering rates +# using laboratory kinetics: Reviews in mineralogy and geochemistry, +# vol. 31, p. 485-541. +# +# As described in: +# Appelo and Postma, 2005, Geochemistry, groundwater +# and pollution, 2nd Edition: A.A. Balkema Publishers, +# p. 162-163 and 395-399. +# +# Assume soil is 10% K-feldspar by mass in 1 mm spheres (radius 0.05 mm) +# Assume density of rock and Kspar is 2600 kg/m^3 = 2.6 kg/L +# GFW Kspar 0.278 kg/mol +# +# Moles of Kspar per liter pore space calculation: +# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space +# Mass of Kspar per liter pore space 6.07x0.1 = 0.607 kg Kspar/L pore space +# Moles of Kspar per liter pore space 0.607/0.278 = 2.18 mol Kspar/L pore space +# +# Specific area calculation: +# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Kspar/sphere +# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Kspar/sphere +# Moles of Kspar in sphere 1.36e-9/0.278 = 4.90e-9 mol Kspar/sphere +# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere +# Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar +# +# +# Example of KINETICS data block for K-feldspar rate: +# KINETICS 1 +# K-feldspar +# -m0 2.18 # 10% Kspar, 0.1 mm cubes +# -m 2.18 # Moles per L pore space +# -parms 6.41 0.1 # m^2/mol Kspar, fraction adjusts lab rate to field rate +# -time 1.5 year in 40 + +K-feldspar + -start +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM K-Feldspar parameters +10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 +100 REM Generic rate follows +110 dif_temp = 1/TK - 1/281 +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +130 REM rate by H+ +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +160 REM rate by hydrolysis +170 pk_H2O = pk_H2O + e_H2O * dif_temp +180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) +190 REM rate by OH- +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +220 REM rate by CO2 +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) +280 moles = rate * TIME +290 SAVE moles + -end + + +########### +#Albite +########### +# +# Sverdrup and Warfvinge, 1995, Estimating field weathering rates +# using laboratory kinetics: Reviews in mineralogy and geochemistry, +# vol. 31, p. 485-541. +# +# As described in: +# Appelo and Postma, 2005, Geochemistry, groundwater +# and pollution, 2nd Edition: A.A. Balkema Publishers, +# p. 162-163 and 395-399. +# +# Example of KINETICS data block for Albite rate: +# KINETICS 1 +# Albite +# -m0 0.46 # 2% Albite, 0.1 mm cubes +# -m 0.46 # Moles per L pore space +# -parms 6.04 0.1 # m^2/mol Albite, fraction adjusts lab rate to field rate +# -time 1.5 year in 40 +# +# Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.05 mm) +# Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L +# GFW Albite 0.262 kg/mol +# +# Moles of Albite per liter pore space calculation: +# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space +# Mass of Albite per liter pore space 6.07x0.02 = 0.121 kg Albite/L pore space +# Moles of Albite per liter pore space 0.607/0.262 = 0.46 mol Albite/L pore space +# +# Specific area calculation: +# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Albite/sphere +# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Albite/sphere +# Moles of Albite in sphere 1.36e-9/0.262 = 5.20e-9 mol Albite/sphere +# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere +# Specific area of Albite in sphere 3.14e-8/5.20e-9 = 6.04 m^2/mol Albite + +Albite + -start +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Albite m^2/mol Albite +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM Albite parameters +10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 +100 REM Generic rate follows +110 dif_temp = 1/TK - 1/281 +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +130 REM rate by H+ +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +160 REM rate by hydrolysis +170 pk_H2O = pk_H2O + e_H2O * dif_temp +180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) +190 REM rate by OH- +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +220 REM rate by CO2 +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("Albite")) +280 moles = rate * TIME +290 SAVE moles + -end + +######## +#Calcite +######## +# Example of KINETICS data block for calcite rate, +# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257. +# KINETICS 1 +# Calcite +# -tol 1e-8 +# -m0 3.e-3 +# -m 3.e-3 +# -parms 1.67e5 0.6 # cm^2/mol calcite, exp factor +# -time 1 day + +Calcite + -start +1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite +2 REM PARM(2) = exponent for M/M0 + +10 si_cc = SI("Calcite") +20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 +30 k1 = 10^(0.198 - 444.0 / TK ) +40 k2 = 10^(2.84 - 2177.0 /TK ) +50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317.0 / TK) +60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737.0 / TK ) +80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M +110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O")) +120 rate = rate * (1 - 10^(2/3*si_cc)) +130 moles = rate * 0.001 * TIME # convert from mmol to mol +200 SAVE moles + -end + +####### +#Pyrite +####### +# +# Williamson, M.A. and Rimstidt, J.D., 1994, +# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454, +# rate equation is mol m^-2 s^-1. +# +# Example of KINETICS data block for pyrite rate: +# KINETICS 1 +# Pyrite +# -tol 1e-8 +# -m0 5.e-4 +# -m 5.e-4 +# -parms 0.3 0.67 .5 -0.11 +# -time 1 day in 10 +Pyrite + -start +1 REM Williamson and Rimstidt, 1994 +2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) +3 REM PARM(2) = exp for (M/M0) +4 REM PARM(3) = exp for O2 +5 REM PARM(4) = exp for H+ + +10 REM Dissolution in presence of DO +20 if (M <= 0) THEN GOTO 200 +30 if (SI("Pyrite") >= 0) THEN GOTO 200 +40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") +50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) +60 moles = 10^(log_area + log_rate) * TIME +200 SAVE moles + -end + +########## +#Organic_C +########## +# +# Example of KINETICS data block for SOC (sediment organic carbon): +# KINETICS 1 +# Organic_C +# -formula C +# -tol 1e-8 +# -m 5e-3 # SOC in mol +# -time 30 year in 15 +Organic_C + -start +1 REM Additive Monod kinetics for SOC (sediment organic carbon) +2 REM Electron acceptors: O2, NO3, and SO4 + +10 if (M <= 0) THEN GOTO 200 +20 mO2 = MOL("O2") +30 mNO3 = TOT("N(5)") +40 mSO4 = TOT("S(6)") +50 k_O2 = 1.57e-9 # 1/sec +60 k_NO3 = 1.67e-11 # 1/sec +70 k_SO4 = 1.e-13 # 1/sec +80 rate = k_O2 * mO2/(2.94e-4 + mO2) +90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) +100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) +110 moles = rate * M * (M/M0) * TIME +200 SAVE moles + -end + +########### +#Pyrolusite +########### +# +# Postma, D. and Appelo, C.A.J., 2000, GCA, vol. 64, pp. 1237-1247. +# Rate equation given as mol L^-1 s^-1 +# +# Example of KINETICS data block for Pyrolusite +# KINETICS 1-12 +# Pyrolusite +# -tol 1.e-7 +# -m0 0.1 +# -m 0.1 +# -time 0.5 day in 10 +Pyrolusite + -start +10 if (M <= 0) THEN GOTO 200 +20 sr_pl = SR("Pyrolusite") +30 if (sr_pl > 1) THEN GOTO 100 +40 REM sr_pl <= 1, undersaturated +50 Fe_t = TOT("Fe(2)") +60 if Fe_t < 1e-8 then goto 200 +70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) +80 GOTO 200 +100 REM sr_pl > 1, supersaturated +110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME +200 SAVE moles * SOLN_VOL + -end +# +# Additional definition of PHASES, RATE parameters, and RATES examples +# +# RATE_PARAMETERS_PK has parameters from Palandri and Kharaka (2004). +# +# RATE_PARAMETERS_SVD has two examples from Sverdrup, Oelkers, Lampa, +# Belyazid, Kurz, and Akselsson (2019). +# +# RATE_PARAMETERS_HERMANSKA has parameters from Hermanska, Voigt, Marieni, +# Declercq, and Oelkers (2023). +# +# Example RATES definitions include +# Albite_PK # Palandri and Kharaka +# Albite_Svd # Sverdrup +# Albite_Hermanska # +# Quartz_PK # Palandri and Kharaka +# Quartz_Svd # Sverdrup +# Quartz_Hermanska # +# Quartz_Rimstidt_Barnes +# +PHASES # defined for formulas and affinities of kinetic (mostly) dissolving minerals +Actinolite # Hornblende, Ferroactinolite +Ca2(Mg2.25Fe2.5Al0.25)(Si7.75Al0.25)O22(OH)2 + 15H+ + 7H2O = 0.500Al+3 + 2Ca+2 + 2.500Fe+2 + 2.250Mg+2 + 7.750H4SiO4 + log_k 7.128 + delta_h -181.662 #kJ/mol #19bla/lac + -analytic -5.0954182E+3 -6.949504E-1 3.0825312E+5 1.8133351E+3 -1.8767155E+7 +Almandine # (alpha) +Fe3Al2Si3O12 + 12H+ = 2Al+3 + 3Fe+2 + 3H4SiO4 + log_k 42.180 + delta_h -458.683 #kJ/mol #95rob/hem + -analytic -3.0848427E+3 -4.4981168E-1 1.9672956E+5 1.0990475E+3 -1.0509115E+7 +Analcime +Na0.99Al0.99Si2.01O6:H2O + 3.960H+ + 1.040H2O = 0.990Al+3 + 0.990Na+ + 2.010H4SiO4 + log_k 6.654 + delta_h -98 #kJ/mol #04neu/hov + -analytic -1.3403358E+3 -1.8135021E-1 8.3684586E+4 4.7527556E+2 -4.9476886E+6 +Andalusite +Al2SiO5 + 6H+ = 2Al+3 + 1H4SiO4 + 1H2O + log_k 16.206 + delta_h -244.610 #kJ/mol #Internal calculation + -analytic -1.339469E+3 -2.048042E-1 8.5279067E+4 4.7661954E+2 -4.3249835E+6 +Andesine # defined for elemental release +Na0.6Ca0.4Si2.6Al1.4O8 + 8 H2O = 0.6 Na+ + 0.4 Ca+2 + 2.6 H4SiO4 + 1.4 Al(OH)4- + +Andradite +Ca3Fe2Si3O12 + 12H+ = 3Ca+2 + 2Fe+3 + 3H4SiO4 + log_k 33.787 + delta_h -327.864 #kJ/mol #Internal calculation + -analytic -2.9077837E+3 -4.2372897E-1 1.7981493E+5 1.040602E+3 -9.7870213E+6 +Anglesite +PbSO4 = 1Pb+2 + 1SO4-2 + log_k -7.848 + delta_h 11.550 #kJ/mol #89cox/wag + -analytic -1.6531905E+3 -2.6395706E-1 9.1051907E+4 5.9877724E+2 -5.5987833E+6 +Annite +KFe3(AlSi3)O10(OH)2 + 10H+ = 1Al+3 + 3Fe+2 + 1K+ + 3H4SiO4 + log_k 32.771 + delta_h -306.153 #kJ/mol #92cir/nav + -analytic -2.6382558E+3 -3.7460641E-1 1.6621477E+5 9.4111433E+2 -9.2002058E+6 +Anorthite +Ca(Al2Si2)O8 + 8H+ = 2Al+3 + 1Ca+2 + 2H4SiO4 + log_k 24.235 + delta_h -303.522 #kJ/mol #95rob/hem + -analytic -1.9788284E+3 -2.9190197E-1 1.2612201E+5 7.0425974E+2 -6.7173266E+6 +Anthophyllite +Mg7Si8O22(OH)2 + 14H+ + 8H2O = 7Mg+2 + 8H4SiO4 + log_k 73.783 + delta_h -583.247 #kJ/mol #95rob/hem + -analytic -5.2321622E+3 -7.0079895E-1 3.3845592E+5 1.8579984E+3 -1.9360477E+7 +Antigorite +Mg48Si34O85(OH)62 + 96H+ = 48Mg+2 + 34H4SiO4 + 11H2O + log_k 500.080 + delta_h -3743.421 #kJ/mol #98hol/pow + -analytic -2.9383249E+4 -4.0195982E+0 1.8738549E+6 1.0481455E+4 -1.0123582E+8 +# As2S3 # Orpiment # no As in phreeqc.dat +# As2S3 + 6H2O = 2H2AsO3- + 3HS- + 5H+ + # log_k -65.110 + # delta_h 334.975 #kJ/mol #Internal calculation + # -analytic -2.5599772E+3 -4.2267991E-1 1.1988784E+5 9.3328822E+2 -8.0517057E+6 +Augite # Pyroxene(CaAl) +CaAl(AlSi)O6 + 8H+ = 2Al+3 + 1Ca+2 + 1H4SiO4 + 2H2O + log_k 36.234 + delta_h -370.792 #kJ/mol #Internal calculation + -analytic -1.5908243E+3 -2.4603865E-1 1.0453251E+5 5.681931E+2 -4.9909659E+6 +Biotite # defined for elemental release +KFe3(AlSi3)O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 H4SiO4 + +Bronzite # defined for elemental release +Mg0.8Fe0.2SiO3 + 2 H+ + H2O = 0.8 Mg+2 + 0.2 Fe+2 + H4SiO4 + +Brucite +Mg(OH)2 + 2H+ = 1Mg+2 + 2H2O + log_k 17.112 + delta_h -114.518 #kJ/mol #08bla + -analytic -3.5641635E+2 -5.3167189E-2 2.4317829E+4 1.2873122E+2 -9.5286882E+5 +Bytownite # defined for elemental release +Na0.2Ca0.8Si2.2Al1.8O8 + 8 H2O = 0.2 Na+ + 0.8 Ca+2 + 2.2 H4SiO4 + 1.8 Al(OH)4- + +Chabazite +Ca(Al2Si4)O12:6H2O + 8H+ = 2Al+3 + 1Ca+2 + 4H4SiO4 + 2H2O + log_k 11.541 + delta_h -200.464 #kJ/mol #08bla + -analytic -2.5875779E+3 -3.5298441E-1 1.6180839E+5 9.1700928E+2 -9.5494778E+6 +Chamosite(Daphnite) +Fe5Al(AlSi3)O10(OH)8 + 16H+ = 2Al+3 + 5Fe+2 + 3H4SiO4 + 6H2O + log_k 47.603 + delta_h -497.518 #kJ/mol #01vid/par + -analytic -3.7422355E+3 -5.4789298E-1 2.3185338E+5 1.338448E+3 -1.2120616E+7 +Chrysotile +Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + 1H2O + log_k 33.182 + delta_h -244.552 #kJ/mol #04eva + -analytic -1.8039877E+3 -2.4743291E-1 1.1552931E+5 6.4375706E+2 -6.1763163E+6 +Clinochlore +Mg5Al(AlSi3)O10(OH)8 + 16H+ = 2Al+3 + 5Mg+2 + 3H4SiO4 + 6H2O + log_k 61.706 + delta_h -593.773 #kJ/mol #05vid/par + -analytic -3.933293E+3 -5.6860144E-1 2.4698841E+5 1.4055516E+3 -1.2607E+7 +Clinoptilolite(Ca) +Ca0.55(Si4.9Al1.1)O12:3.9H2O + 4.400H+ + 3.700H2O = 1.100Al+3 + 0.550Ca+2 + 4.900H4SiO4 + log_k -2.085 + delta_h -58.407 #kJ/mol #09bla + -analytic -2.3815518E+3 -3.0085981E-1 1.4942318E+5 8.390927E+2 -9.6254008E+6 +Clinoptilolite(K) +K1.1(Si4.9Al1.1)O12:2.7H2O + 4.400H+ + 4.900H2O = 1.100Al+3 + 1.100K+ + 4.900H4SiO4 + log_k -1.142 + delta_h -49.035 #kJ/mol #09bla + -analytic -2.3148616E+3 -2.905299E-1 1.4612903E+5 8.1530832E+2 -9.5298429E+6 +Clinoptilolite(Na) +Na1.1(Si4.9Al1.1)O12:3.5H2O + 4.400H+ + 4.100H2O = 1.100Al+3 + 1.100Na+ + 4.900H4SiO4 + log_k -0.113 + delta_h -50.769 #kJ/mol #09bla + -analytic -2.3846087E+3 -2.9645291E-1 1.4988094E+5 8.401942E+2 -9.6738611E+6 +Cordierite +Mg2Al3(AlSi5)O18 + 16H+ + 2H2O = 4Al+3 + 2Mg+2 + 5H4SiO4 + log_k 49.433 + delta_h -648.745 #kJ/mol #95rob/hem + -analytic -4.3696636E+3 -6.2958321E-1 2.8022776E+5 1.5507866E+3 -1.5147654E+7 +Cristobalite # (alpha) +SiO2 + 2H2O = 1H4SiO4 + log_k -3.158 + delta_h 18.829 #kJ/mol #04fab/sax + -analytic -3.544017E+2 -4.1702635E-2 2.2114271E+4 1.2427357E+2 -1.6001472E+6 +# Cristobalite(beta) +# SiO2 + 2H2O = 1H4SiO4 + # log_k -3.096 + # #delta_h 0 #kJ/mol + # -analytic -3.6088361E+2 -4.1957223E-2 2.2873339E+4 1.2628239E+2 -1.6799304E+6 +Dawsonite +NaAlCO3(OH)2 + 3H+ = 1Al+3 + 1HCO3- + 1Na+ + 2H2O + log_k 4.327 + delta_h -76.330 #kJ/mol #76fer/stu + -analytic -1.21599E+3 -1.9110794E-1 6.8919359E+4 4.3970018E+2 -3.7220307E+6 +Diaspore +AlO(OH) + 3H+ = 1Al+3 + 2H2O + log_k 6.866 + delta_h -108.760 #kJ/mol #95rob/hem + -analytic -4.8201662E+2 -7.7930965E-2 2.9964822E+4 1.7237439E+2 -1.3257386E+6 +Diopside +CaMg(SiO3)2 + 4H+ + 2H2O = 1Ca+2 + 1Mg+2 + 2H4SiO4 + log_k 21.743 + delta_h -153.574 #kJ/mol #Internal calculation + -analytic -1.332806E+3 -1.8198553E-1 8.603858E+4 4.749095E+2 -4.8802351E+6 +Dolomite(disordered) +CaMg(CO3)2 + 2H+ = 2HCO3- + 1Ca+2 + 1Mg+2 + log_k 4.299 + delta_h -73.162 #kJ/mol #78hel/del,92ajoh + -analytic -1.7814432E+3 -2.8852695E-1 9.9263747E+4 6.4714027E+2 -5.5533944E+6 +Edenite # (alpha) +Na(Ca2Mg5)(AlSi7)O22(OH)2 + 18H+ + 4H2O = 1Al+3 + 2Ca+2 + 5Mg+2 + 1Na+ + 7H4SiO4 + log_k 81.946 + delta_h -679.296 #kJ/mol #97got + -analytic -5.4623009E+3 -7.5241996E-1 3.5051336E+5 1.9444511E+3 -1.942E+7 +Enstatite # (alpha) +MgSiO3 + 2H+ + 1H2O = 1Mg+2 + 1H4SiO4 + log_k 11.844 + delta_h -93.265 #kJ/mol #78hel/del + -analytic -7.0139177E+2 -9.4618096E-2 4.5846726E+4 2.4912172E+2 -2.5565294E+6 +Epidote +Ca2FeAl2Si3O12(OH) + 13H+ = 2Al+3 + 2Ca+2 + 1Fe+3 + 3H4SiO4 + 1H2O + log_k 32.230 + delta_h -411.613 #kJ/mol #04got + -analytic -3.1567388E+3 -4.6487997E-1 1.9676775E+5 1.1260692E+3 -1.0558252E+7 +Fayalite +Fe2SiO4 + 4H+ = 2Fe+2 + 1H4SiO4 + log_k 19.030 + delta_h -157.157 #kJ/mol #Internal calculation + -analytic -1.0258478E+3 -1.4618015E-1 6.6129821E+4 3.6618221E+2 -3.5053712E+6 +Ferroactinolite # = Ferrotremolite +(Ca2Fe5)Si8O22(OH)2 + 14H+ + 8H2O = 2Ca+2 + 5Fe+2 + 8H4SiO4 + log_k 53.699 + delta_h -412.225 #kJ/mol #Internal calculation + -analytic -4.942592E+3 -6.6976495E-1 3.1400258E+5 1.7585882E+3 -1.8552107E+7 +Fluorapatite # (Natur) +Ca5(PO4)3F + 6H+ = 5Ca+2 + 1F- + 3H2PO4- + log_k -0.910 + delta_h -115.601 #kJ/mol #Internal calculation + -analytic -3.7675938E+3 -6.2227437E-1 2.0719593E+5 1.369906E+3 -1.1775417E+7 +Forsterite +Mg2SiO4 + 4H+ = 2Mg+2 + 1H4SiO4 + log_k 28.609 + delta_h -217.115 #kJ/mol #Internal calculation + -analytic -1.0983766E+3 -1.5385695E-1 7.321503E+4 3.91599E+2 -3.7061609E+6 +Glauconite +(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 + 7H+ + 3H2O = 0.500Al+3 + 1.250Fe+3 + 0.750K+ + 0.250Mg+2 + 3.750H4SiO4 + 0.250Fe+2 + log_k 1.873 + delta_h -120.903 #kJ/mol #15bla/vie + -analytic -2.3976207E+3 -3.2091227E-1 1.4807364E+5 8.4865741E+2 -9.0151175E+6 +Glaucophane +Na2(Mg3Al2)Si8O22(OH)2 + 14H+ + 8H2O = 2Al+3 + 3Mg+2 + 2Na+ + 8H4SiO4 + log_k 37.026 + delta_h -378.727 #kJ/mol #95rob/hem + -analytic -5.095188E+3 -6.8518568E-1 3.2040873E+5 1.8087612E+3 -1.9006796E+7 +Grossular +Ca3Al2Si3O12 + 12H+ = 2Al+3 + 3Ca+2 + 3H4SiO4 + log_k 49.372 + delta_h -442.383 #kJ/mol #95rob/hem + -analytic -2.9566754E+3 -4.3410622E-1 1.8868769E+5 1.057027E+3 -1.0038715E+7 +# Hornblende # see Actinolite, Edenite, Pargasite, Ferroactinolite + +Heulandite(Na) +Na2.14Al2.14Si6.86O18:6.17H2O + 8.560H+ + 3.270H2O = 2.140Al+3 + 2.140Na+ + 6.860H4SiO4 + log_k 2.797 + delta_h -126.775 #kJ/mol #09bla + -analytic -3.7890714E+3 -4.9720069E-1 2.3269508E+5 1.3423841E+3 -1.4400431E+7 +Heulandite(Ca) +Ca1.07Al2.14Si6.86O18:6.17H2O + 8.560H+ + 3.270H2O = 2.140Al+3 + 1.070Ca+2 + 6.860H4SiO4 + log_k 2.457 + delta_h -139.108 #kJ/mol #09bla + -analytic -3.7607701E+3 -5.0483789E-1 2.3083824E+5 1.3337643E+3 -1.4294418E+7 +# Ilmenite # Ti not in phreeqc.dat +# FeTiO3 + 2H+ + 1H2O = 1Fe+2 + 1Ti(OH)4 + # log_k 1.816 + # delta_h -87.445 #kJ/mol #Internal calculation + # -analytic -7.7719505E+2 -8.1479565E-2 4.34898E+4 2.7302259E+2 -1.612373E+6 +Jadeite +NaAl(SiO3)2 + 4H+ + 2H2O = 1Al+3 + 1Na+ + 2H4SiO4 + log_k 7.561 + delta_h -95.502 #kJ/mol #95rob/hem + -analytic -1.3237509E+3 -1.8118316E-1 8.2628986E+4 4.7016122E+2 -4.9060741E+6 +Kyanite +Al2SiO5 + 6H+ = 2Al+3 + 1H4SiO4 + 1H2O + log_k 15.936 + delta_h -240.322 #kJ/mol #Internal calculation + -analytic -1.3447799E+3 -2.0581745E-1 8.5324148E+4 4.7877192E+2 -4.3369481E+6 +Labradorite # defined for elemental release +Na0.4Ca0.6Si2.4Al1.6O8 + 8 H2O = 0.4 Na+ + 0.6 Ca+2 + 2.4 H4SiO4 + 1.6 Al(OH)4- + +Larnite(alpha) +Ca2SiO4 + 4H+ = 2Ca+2 + 1H4SiO4 + log_k 39.044 + delta_h -238.161 #kJ/mol #95rob/hem + -analytic -8.9908942E+2 -1.301379E-1 6.3335055E+4 3.2296168E+2 -3.0793446E+6 +Larnite(beta) +Ca2SiO4 + 4H+ = 2Ca+2 + 1H4SiO4 + log_k 39.322 + #delta_h 0 #kJ/mol + -analytic -9.0365527E+2 -1.3027777E-1 6.4015139E+4 3.243254E+2 -3.1477489E+6 +Larnite(gamma) +Ca2SiO4 + 4H+ = 2Ca+2 + 1H4SiO4 + log_k 41.444 + #delta_h 0 #kJ/mol + -analytic -8.7896206E+2 -1.2907359E-1 6.3430487E+4 3.1585123E+2 -3.1477489E+6 +Laumontite +Ca(Al2Si4)O12:4H2O + 8H+ = 2Al+3 + 1Ca+2 + 4H4SiO4 + log_k 11.695 + delta_h -204.244 #kJ/mol #96kis/nav + -analytic -2.6447429E+3 -3.6684244E-1 1.6419074E+5 9.3900001E+2 -9.6343473E+6 +Leonhardtite +MgSO4:4H2O = 1Mg+2 + 1SO4-2 + 4H2O + log_k -0.886 + delta_h -24.030 #kJ/mol #74nau/ryz + -analytic -1.8009396E+3 -2.6450971E-1 9.9216758E+4 6.5010323E+2 -5.5554353E+6 +Leucite # minteq.dat + KAlSi2O6 + 2H2O + 4H+ = 2H4SiO4 + Al+3 + K+ + log_k 6.423 + delta_h -22.085 kcal +Lizardite +Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + 1H2O + log_k 33.093 + delta_h -242.552 #kJ/mol #04eva + -analytic -1.8045338E+3 -2.475614E-1 1.1546724E+5 6.4405193E+2 -6.1786442E+6 +Magnetite +Fe3O4 + 8H+ = 2Fe+3 + 1Fe+2 + 4H2O + log_k 10.362 + delta_h -215.594 #kJ/mol #90hem + -analytic -1.3520774E+3 -2.1498134E-1 8.0017747E+4 4.8502632E+2 -3.7344997E+6 +Microcline +K(AlSi3)O8 + 4H+ + 4H2O = 1Al+3 + 1K+ + 3H4SiO4 + log_k 0.015 + delta_h -49.203 #kJ/mol #95rob/hem + -analytic -1.6018728E+3 -2.1339241E-1 9.9207574E+4 5.6723025E+2 -6.2943433E+6 +Montmorillonite(HcCa) +Ca0.3Mg0.6Al1.4Si4O10(OH)2 + 6H+ + 4H2O = 1.400Al+3 + 0.300Ca+2 + 0.600Mg+2 + 4H4SiO4 + log_k 6.903 + delta_h -154.564 #kJ/mol #15bla/vie + -analytic -2.3616529E+3 -3.1379357E-1 1.4899818E+5 8.3431323E+2 -9.0744862E+6 +Montmorillonite(HcK) +K0.6Mg0.6Al1.4Si4O10(OH)2 + 6H+ + 4H2O = 1.400Al+3 + 0.600K+ + 0.600Mg+2 + 4H4SiO4 + log_k 4.449 + delta_h -119.628 #kJ/mol #15bla/vie + -analytic -2.3324885E+3 -3.0832834E-1 1.4605682E+5 8.2462838E+2 -9.022722E+6 +Montmorillonite(HcMg) +Mg0.3Mg0.6Al1.4Si4O10(OH)2 + 6H+ + 4H2O = 1.400Al+3 + 0.900Mg+2 + 4H4SiO4 + log_k 5.996 + delta_h -156.964 #kJ/mol #15bla/vie + -analytic -2.3909331E+3 -3.1726069E-1 1.5070041E+5 8.4429278E+2 -9.163021E+6 +Montmorillonite(HcNa) +Na0.6Mg0.6Al1.4Si4O10(OH)2 + 6H+ + 4H2O = 1.400Al+3 + 0.600Mg+2 + 0.600Na+ + 4H4SiO4 + log_k 5.472 + delta_h -135.658 #kJ/mol #15bla/vie + -analytic -2.3671642E+3 -3.1193536E-1 1.486659E+5 8.3634354E+2 -9.1085654E+6 +Montmorillonite(MgCa) +Ca0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.170Ca+2 + 0.340Mg+2 + 4H4SiO4 + log_k 4.222 + delta_h -146.668 #kJ/mol #15bla/vie + -analytic -2.3648299E+3 -3.1580182E-1 1.4861699E+5 8.3532612E+2 -9.0862785E+6 +Montmorillonite(MgK) +K0.34Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.340K+ + 0.340Mg+2 + 4H4SiO4 + log_k 2.830 + delta_h -126.865 #kJ/mol #15bla/vie + -analytic -2.3483045E+3 -3.1270489E-1 1.4694997E+5 8.2983827E+2 -9.056946E+6 +Montmorillonite(MgMg) +Mg0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.510Mg+2 + 4H4SiO4 + log_k 3.708 + delta_h -148.028 #kJ/mol #15bla/vie + -analytic -2.3814282E+3 -3.1776702E-1 1.4958186E+5 8.4098328E+2 -9.1364559E+6 +Montmorillonite(MgNa) +Na0.34Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.340Mg+2 + 0.340Na+ + 4H4SiO4 + log_k 3.411 + delta_h -135.953 #kJ/mol #15bla/vie + -analytic -2.3679565E+3 -3.1474933E-1 1.4842879E+5 8.3647775E+2 -9.1055977E+6 +MordeniteB # (Ca) +Ca0.515Al1.03Si4.97O12:3.1H2O + 4.120H+ + 4.780H2O = 1.030Al+3 + 0.515Ca+2 + 4.970H4SiO4 + log_k -2.898 + delta_h -56.278 #kJ/mol #09bla + -analytic -2.3577543E+3 -2.9682032E-1 1.4847577E+5 8.2993876E+2 -9.6241393E+6 +MordeniteJ +Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O + 3.760H+ + 4.772H2O = 0.940Al+3 + 0.289Ca+2 + 0.362Na+ + 5.060H4SiO4 + log_k -4.160 + delta_h -29.442 #kJ/mol #92joh/tas + -analytic -2.3112502E+3 -2.9430315E-1 1.4403365E+5 8.1541676E+2 -9.418252E+6 +Muscovite # (ordered) +KAl2(AlSi3)O10(OH)2 + 10H+ = 3Al+3 + 1K+ + 3H4SiO4 + log_k 11.353 + delta_h -253.923 #kJ/mol #06bla/pia + -analytic -2.5862792E+3 -3.7607072E-1 1.5907562E+5 9.2024545E+2 -8.9668534E+6 +Natrolite +Na2(Al2Si3)O10:2H2O + 8H+ = 2Al+3 + 2Na+ + 3H4SiO4 + log_k 19.326 + delta_h -215.463 #kJ/mol #83joh/flo + -analytic -2.303612E+3 -3.1993458E-1 1.4352482E+5 8.1980235E+2 -8.1431211E+6 +Nepheline +Na(AlSi)O4 + 4H+ = 1Al+3 + 1Na+ + 1H4SiO4 + log_k 14.077 + delta_h -144.506 #kJ/mol #Internal calculation + -analytic -9.7409139E+2 -1.3955693E-1 6.2423687E+4 3.467383E+2 -3.3400695E+6 +Oligoclase # defined for elemental release +Na0.8Ca0.2Si2.8Al1.2O8 + 8 H2O = 0.8 Na+ + 0.2 Ca+2 + 2.8 H4SiO4 + 1.2 Al(OH)4- + +Palygorskite # defined for elemental release +Mg2Al2Si8O20(OH)2:8H2O + 10 H+ + 2 H2O = 2 Mg+2 + 2 Al+3 + 8 H4SiO4 + +Paragonite +NaAl2(AlSi3)O10(OH)2 + 10H+ = 3Al+3 + 1Na+ + 3H4SiO4 + log_k 16.804 + delta_h -294.623 #kJ/mol #96rou/hov + -analytic -2.6452559E+3 -3.8247258E-1 1.64246E+5 9.4070011E+2 -9.1107641E+6 +Pargasite # Hornblende +Na(Ca2Mg4Al)(Al2Si6)O22(OH)2 + 22H+ = 3Al+3 + 2Ca+2 + 4Mg+2 + 1Na+ + 6H4SiO4 + log_k 104.557 + delta_h -940.614 #kJ/mol #Internal calculation + -analytic -5.7962939E+3 -8.2700886E-1 3.7555969E+5 2.0652064E+3 -1.9772394E+7 +Phlogopite +KMg3(AlSi3)O10(OH)2 + 10H+ = 1Al+3 + 1K+ + 3Mg+2 + 3H4SiO4 + log_k 41.098 + delta_h -353.123 #kJ/mol #92cir/nav + -analytic -2.7194067E+3 -3.8106546E-1 1.7318081E+5 9.69566E+2 -9.4102646E+6 +Prehnite +Ca2Al2Si3O10(OH)2 + 10H+ = 2Al+3 + 2Ca+2 + 3H4SiO4 + log_k 32.596 + delta_h -339.617 #kJ/mol #98cha/kru + -analytic -2.6255465E+3 -3.8041883E-1 1.6586587E+5 9.3642007E+2 -9.0549681E+6 +Pyrophyllite +Al2Si4O10(OH)2 + 6H+ + 4H2O = 2Al+3 + 4H4SiO4 + log_k -0.418 + delta_h -128.924 #kJ/mol #95rob/hem + -analytic -2.3595061E+3 -3.237303E-1 1.4585394E+5 8.3524091E+2 -8.9193526E+6 +Pyrrhotite(Hx) # Pyrrhotite +FeS + 1H+ = 1Fe+2 + 1HS- + log_k -3.679 + delta_h -10.009 #kJ/mol #05wal/pel + -analytic -1.1321823E+3 -1.8235764E-1 6.1304821E+4 4.1103628E+2 -3.5403537E+6 +Pyrrhotite(Mc) # Pyrrhotite +FeS + 1H+ = 1Fe+2 + 1HS- + log_k -3.679 + delta_h -10.009 #kJ/mol #05wal/pel + -analytic -1.1321823E+3 -1.8235764E-1 6.1304821E+4 4.1103628E+2 -3.5403537E+6 +Rhyolite # a mixture of minerals, defined for elemental release... +Na0.078K0.046Al0.26Si1.23O2.912 + 3.048 H2O = 0.136 H+ + 0.078 Na+ + 0.046 K+ + 0.26 Al(OH)4- + 1.23 H4SiO4 + +Riebeckite +Na2(Fe3Fe2)Si8O22(OH)2 + 14H+ + 8H2O = 3Fe+2 + 2Na+ + 8H4SiO4 + 2Fe+3 + log_k 9.199 + delta_h -197.377 #kJ/mol #98hol/pow + -analytic -5.0079102E+3 -6.7170777E-1 3.0608951E+5 1.7785742E+3 -1.8686839E+7 +Saponite(Ca) +Ca0.17Mg3Al0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 0.170Ca+2 + 3Mg+2 + 3.660H4SiO4 + log_k 29.355 + delta_h -262.766 #kJ/mol #15bla/vie + -analytic -2.5667428E+3 -3.4039957E-1 1.6475488E+5 9.099285E+2 -9.472597E+6 +Saponite(FeCa) +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 0.170Ca+2 + 1Fe+2 + 2Mg+2 + 3.660H4SiO4 + log_k 26.569 + delta_h -250.636 #kJ/mol #15bla/vie + -analytic -2.5356344E+3 -3.373844E-1 1.6236385E+5 8.9871835E+2 -9.386812E+6 +Saponite(FeK) +K0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1Fe+2 + 0.340K+ + 2Mg+2 + 3.660H4SiO4 + log_k 25.398 + delta_h -232.093 #kJ/mol #15bla/vie + -analytic -2.515955E+3 -3.3384661E-1 1.6058454E+5 8.9209651E+2 -9.3470003E+6 +Saponite(FeMg) +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1Fe+2 + 2.170Mg+2 + 3.660H4SiO4 + log_k 26.022 + delta_h -251.806 #kJ/mol #15bla/vie + -analytic -2.5507675E+3 -3.3914471E-1 1.6323608E+5 9.0384868E+2 -9.4321235E+6 +Saponite(FeNa) +Na0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1Fe+2 + 2Mg+2 + 0.340Na+ + 3.660H4SiO4 + log_k 25.896 + delta_h -240.711 #kJ/mol #15bla/vie + -analytic -2.5368817E+3 -3.3606965E-1 1.6211086E+5 8.9919435E+2 -9.3999007E+6 +Saponite(K) +K0.33Mg3Al0.33Si3.67O10(OH)2 + 7.320H+ + 2.680H2O = 0.330Al+3 + 0.330K+ + 3Mg+2 + 3.670H4SiO4 + log_k 27.430 + delta_h -239.483 #kJ/mol #15bla/vie + -analytic -2.544416E+3 -3.3629993E-1 1.6263915E+5 9.0231366E+2 -9.4312976E+6 +Saponite(Mg) +Mg0.17Mg3Al0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 3.170Mg+2 + 3.660H4SiO4 + log_k 28.810 + delta_h -263.946 #kJ/mol #15bla/vie + -analytic -2.5818719E+3 -3.4215988E-1 1.6562747E+5 9.1505763E+2 -9.5179085E+6 +Saponite(Na) +Na0.33Mg3Al0.33Si3.67O10(OH)2 + 7.320H+ + 2.680H2O = 0.330Al+3 + 3Mg+2 + 0.330Na+ + 3.670H4SiO4 + log_k 27.971 + delta_h -248.219 #kJ/mol #15bla/vie + -analytic -2.5647603E+3 -3.3846001E-1 1.6414122E+5 9.0921188E+2 -9.482682E+6 +Saponite(SapCa) +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.055)O10(OH)2 + 7.724H+ + 2.276H2O = 0.397Al+3 + 0.038Ca+2 + 0.034Fe+3 + 0.021K+ + 2.949Mg+2 + 0.394Na+ + 3.569H4SiO4 + 0.021Fe+2 + log_k 31.473 + delta_h -277.172 #kJ/mol #13gai/bla + -analytic -2.5790231E+3 -3.508959E-1 1.6429225E+5 9.168404E+2 -9.2969386E+6 +Scolecite +CaAl2Si3O10:3H2O + 8H+ = 2Al+3 + 1Ca+2 + 3H4SiO4 + 1H2O + log_k 16.647 + delta_h -233.213 #kJ/mol #83joh/flo + -analytic -2.3692738E+3 -3.4026162E-1 1.4623007E+5 8.4431312E+2 -8.2035956E+6 +Smectite # (MX80) +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2 + 7.048H+ + 2.952H2O = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 + log_k 5.278 + delta_h -175.308 #kJ/mol #12gai/bla + -analytic -2.4267042E+3 -3.3712249E-1 1.5038583E+5 8.6021197E+2 -8.9284687E+6 +Smectite(MX80:3.989H2O) +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:3.989H2O + 7.048H+ = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 + 1.037H2O + log_k 1.774 + delta_h -148.524 #kJ/mol #12gai/bla + -analytic -2.3838609E+3 -3.2232449E-1 1.4844358E+5 8.4261556E+2 -8.9910004E+6 +Smectite(MX80:5.189H2O) +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:5.189H2O + 7.048H+ = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 + 2.237H2O + log_k 1.435 + delta_h -140.430 #kJ/mol #12gai/bla + -analytic -2.3706061E+3 -3.2008903E-1 1.4737914E+5 8.3812012E+2 -8.9524821E+6 +Spodumene # from core10.dat + LiAlSi2O6 + 4 H+ + 2 H2O = Al+3 + Li+ + 2 H4SiO4 + log_k 6.9972 + -delta_H -89.1817 + -analytic -9.8111 2.1191e-3 9.6920e3 -3.0484 -7.8822e5 + -Vm 58.37 +Staurolite +Fe2Al9Si4O23(OH) + 31H+ = 9Al+3 + 2Fe+2 + 4H4SiO4 + 8H2O + log_k 216.340 + delta_h -1956.484 #kJ/mol #87woo/gar + -analytic -6.5297334E+3 -1.0061427E+0 4.5225123E+5 2.3281295E+3 -2.0588442E+7 +Stilbite +NaCa2(Al5Si13)O36:16H2O + 20H+ = 5Al+3 + 2Ca+2 + 1Na+ + 13H4SiO4 + log_k 23.044 + delta_h -403.823 #kJ/mol #01fri/neu + -analytic -7.4700792E+3 -1.0099722E+0 4.6170528E+5 2.6510812E+3 -2.7934606E+7 +Thomsonite # defined for elemental release +Na0.5CaAl2.5Si2.5O10:3H2O + 10H+ = 2.5 Al+3 + 0.5 Na+ + Ca+2 + 2.5 H4SiO4 + 3 H2O + +Tourmaline # defined for elemental release +NaFe1.5Mg1.5Al6B3Si6O27(OH)4 + 26 H2O + H+ = Na+ + 1.5 Fe+2 + 1.5 Mg+2 + 6 Al(OH)4- + 3 H3BO3 + 6 H4SiO4 + +Tremolite +(Ca2Mg5)Si8O22(OH)2 + 14H+ + 8H2O = 2Ca+2 + 5Mg+2 + 8H4SiO4 + log_k 67.281 + delta_h -502.247 #kJ/mol #95rob/hem + -analytic -5.0977019E+3 -6.8545317E-1 3.2680746E+5 1.8129659E+3 -1.8919407E+7 +# Uraninite +# UO2 + 4 H+ = U+4 + 2 H2O +# log_k -3.490 +# delta_h -18.630 kcal +Wollastonite +CaSiO3 + 2H+ + 1H2O = 1Ca+2 + 1H4SiO4 + log_k 14.047 + delta_h -85.986 #kJ/mol #78hel/del,92ajoh + -analytic -6.3184784E+2 -8.6944016E-2 4.1722732E+4 2.2563038E+2 -2.3494013E+6 +Zoisite +Ca2Al3Si3O12(OH) + 13H+ = 3Al+3 + 2Ca+2 + 3H4SiO4 + 1H2O + log_k 43.848 + delta_h -485.113 #kJ/mol #01sme/fra + -analytic -3.1722373E+3 -4.6912132E-1 2.0150433E+5 1.1315082E+3 -1.0643978E+7 + + +RATE_PARAMETERS_PK +# Acid Neutral Base +# log K E n(H+) log K E log K E n(OH-) +# ================================================================ +Quartz -30 0 0 -13.4 90.9 -30 0 0 # Table 4 +# +SiO2(a) -30 0 0 -12.31 76 -30 0 0 # Table 6 +Cristobalite -30 0 0 -12.31 65 -30 0 0 +# +Albite -10.16 65 0.317 -12.56 65 -15.6 66.5 -0.471 # Table 1 +Oligoclase -9.67 65 0.457 -11.84 69.8 -30 0 0 # Table 13 +Andesine -8.88 53.5 0.541 -11.47 57.4 -30 0 0 +Labradorite -7.87 42.1 0.626 -10.91 45.2 -30 0 0 +Bytownite -5.85 29.3 1.018 -9.82 31.5 -30 0 0 +Anorthite -3.5 16.6 1.411 -9.12 17.8 -30 0 0 +# +K-feldspar -10.06 51.7 0.5 -12.41 38 -21.2 94.1 -0.823 # Table 14 +# +Nepheline -2.73 62.9 1.13 -8.56 65.4 -10.76 37.8 -0.2 # Table 18 +Leucite -6 132.2 0.7 -9.2 75.5 -10.66 56.6 -0.2 +# +Forsterite -6.85 67.2 0.47 -10.64 79 -30 0 0 # Table 23 +Fayalite -4.8 94.4 0 -12.8 94.4 -30 0 0 +Almandine -5.2 94.4 1 -10.7 103.8 -13.71 37.8 -0.35 +Grossular -5.1 85 1 -10.7 103.8 -30 0 0 +Andradite -5.2 94.4 1 -10.7 103.8 -30 0 0 +Kyanite -10.17 -53.9 1.268 -17.44 53.9 -30 0 0 +Staurolite -6.9 18.9 1 -12.2 56.6 -14.9 47.2 -0.3 +Epidote -10.6 71.1 0.338 -11.99 70.7 -17.33 79.1 -0.556 +Zoisite -7.5 66.1 0.5 -11.2 66.1 -30 0 0 +# +Cordierite -3.8 113.3 1 -11.2 28.3 -30 0 0 # Table 25 +Tourmaline -6.5 75.5 1 -11.2 85 -30 0 0 +# +augite -6.82 78 0.7 -11.97 78 -30 0 0 # Table 26 +bronzite -8.3 47.2 0.65 -11.7 66.1 -30 0 0 +diopside -6.36 96.1 0.71 -11.11 40.6 -30 0 0 +enstatite -9.02 80 0.6 -12.72 80 -30 0 0 +jadeite -6 132.2 0.7 -9.5 94.4 -30 0 0 +spodumene -4.6 94.4 0.7 -9.3 66.1 -30 0 0 +wollastonite -5.37 54.7 0.4 -8.88 54.7 -30 0 0 +# +anthophyllite -11.94 51 0.44 -14.24 51 -30 0 0 # Table 27 +glaucophane -5.6 85 0.7 -10.1 94.4 -30 0 0 +hornblende -7 75.5 0.6 -10.3 94.4 -30 0 0 +riebeckite -7.7 56.6 0.7 -12.2 47.2 -30 0 0 +tremolite -8.4 18.9 0.7 -10.6 94.4 -30 0 0 +# +biotite -9.84 22 0.525 -12.55 22 -30 0 0 # Table 28 +glauconite -4.8 85 0.7 -9.1 85 -30 0 0 +muscovite -11.85 22 0.37 -13.55 22 -14.55 22 -0.22 +muscovite -30 0 0 -13 22 -30 0 0 +paragonite -30 0 0 -13 22 -30 0 0 +phlogopite -30 0 0 -12.4 29 -30 0 0 +pyrophyllite -30 0 0 -12.4 29 -30 0 0 +# +kaolinite -11.31 65.9 0.777 -13.18 22.2 -17.05 17.9 -0.472 # Table 29 +montmorillonite -12.71 48 0.22 -14.41 48 -14.41 48 -0.13 # Montmorillonite, K0.318(Si3.975Al0.025)(Al1.509Fe0.205Mg0.283)(OH)2. +smectite -10.98 23.6 0.34 -12.78 35 -16.52 58.9 -0.4 # Smectite, K0.04Ca0.5(Al2.8Fe0.53Mg0.7)(Si7.65Al0.35)O20(OH)4. +# +lizardite -5.7 75.5 0.8 -12.4 56.6 -30 0 0 # Table 30 +chrysotile -30 0 0 -12 73.5 -13.58 73.5 -0.23 +chlorite(14A) -11.11 88 0.5 -12.52 88 -30 0 0 +talc -30 0 0 -12 42 -30 0 0 +prehnite -10.66 80.5 0.256 -13.16 93.4 -14.86 93.4 -0.2 +# +goethite -30 0 0 -7.94 86.5 -30 0 0 # Table 31 +hematite -9.39 66.2 1 -14.6 66.2 -30 0 0 +magnetite -8.59 18.6 0.279 -10.78 18.6 -30 0 0 +ilmenite -8.35 37.9 0.421 -11.16 37.9 -30 0 0 +uraninite -30 0 0 -7.98 32 -30 0 0 +# +brucite -4.73 59 0.5 -8.24 42 -30 0 0 # Table 32 +gibbsite -7.65 47.5 0.992 -11.5 61.2 -16.65 80.1 -0.784 +diaspore -30 0 0 -13.33 47.5 -23.6 47.5 -1.503 +# +anglesite -5.58 31.3 0.298 -6.5 31.3 -30 0 0 # Table 34 +anhydrite -30 0 0 -3.19 14.3 -30 0 0 +gypsum -30 0 0 -2.79 0 -30 0 0 +barite -6.9 30.8 0.22 -7.9 30.8 -30 0 0 +celestite -5.66 23.8 0.109 -30 0 -30 0 0 +# +hydroxyapatite -4.29 250 0.171 -6 250 -30 0 0 # Table 36 +fluorapatite -3.73 250 0.613 -8 250 -30 0 0 +# +halite -30 0 0 -0.21 7.4 -30 0 0 # Table 37 +fluorite -7.14 73 1 -13.79 73 -30 0 0 +# +# Acid Neutral P_CO2 +# log K E n(H+) log K E log K E n(P_CO2) Table +# ================================================================================ +calcite -0.3 14.4 1 -5.81 23.5 -3.48 35.4 1 33 # specify Table number for P_CO2^n(P_CO2) +dawsonite -30 0 0 -7 62.8 -30 0 0 33 +dolomite(d) -3.19 36.1 0.5 -7.53 52.2 -5.11 34.8 0.5 33 +dolomite -3.76 56.7 0.5 -8.6 95.3 -5.37 45.7 0.5 33 +magnesite -6.38 14.4 1 -9.34 23.5 -5.22 62.8 1 33 +# +# Acid and Fe+3 Neutral and O2 Base +# log K E n(H+) n(Fe+3) log K E n(O2) log K E n(OH-) Table +# ========================================================================================= +pyrite -7.52 56.9 -0.5 0.5 -4.55 56.9 0.5 -30 0 0 35 # specify Table number for Fe+3 and O2 +pyrrhotite(Mc) -8.04 50.8 -0.597 0.355 -30 0 0 -30 0 0 35 +pyrrhotite(Hx) -6.79 63 -0.09 0.356 -30 0 0 -30 0 0 35 +As2S3(a) -30 0 0 0 -9.83 8.7 0.18 -17.39 8.7 -1.208 35 + +RATE_PARAMETERS_SVD +# Table 4: E's Table 3: H+-reaction H2O-reaction CO2-reaction Organic_acids OH--reaction Table 5 +# H+ H2O CO2 Organic acids OH- pkH nH yAl CAl xBC CBC pkH2O yAl CAl xBC CBC zSi CSi pkCO2 nCO2 pkOrg nOrg COrg pkOH- wOH- yAl CAl xBC CBC zSi CSi # Num Mineral Formula +# ================================================================================================================================================================================================================================================================================================= +Albite 3350 2500 1680 1200 3100 14.6 0.5 0.4 0.4 0.4 0.5 16.8 0.15 4 0.15 200 3 900 16.05 0.6 14.7 0.5 5 15.4 0.3 0.1 12 0.5 5 3 900 # 1.6 Albite NaAlSi3O8 +Quartz 3890 0 2200 2000 3320 18.4 0.3 0.3 5 0 500 17.8 0 5 0 5000 4 900 18 0.5 16.3 0.5 5 14.1 0.3 0.4 200 0 5000 1 900 # 8.3 Quartz SiO2 + + +RATE_PARAMETERS_HERMANSKA +# Acid mechanism Neutral mechanism Basic mechanism +# logk25 Aa Eaa n(H+) logk25 Ab Eab logk25 Ac Eac n(OH) # Formula +# ================================================================================================================================ +# Amphiboles +Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 0 0 0 0 +Ferroactinolite -11.3 3.00E-03 50 0.2 -13.1 2.00E-05 48 0 0 0 0 +Riebeckite -11.3 3.00E-03 50 0.2 -13.1 2.00E-05 48 0 0 0 0 +Tremolite -11.3 3.00E-03 50 0.2 -13.1 2.00E-05 48 0 0 0 0 +Glaucophane -6.1 2.20E+02 50 0.7 0 0 0 -12.8 1.00E-04 48 -0.1 # Na0.14K0.09Ca2Fe1.78Mg2Al2Si7O22(OH)2 +Hornblende -10.7 5.00E-03 50 0.2 0 0 0 -13.4 2.10E-05 48 -0.1 # Ca2Mg4Al0.75Fe0.25(Si7AlO22)(OH)2 +# Feldspars +Albite -10.32 0.7 58 0.3 -11.19 0.21 60 -13.58 1.50E-05 50 -0.3 +Andesine -7.99 147 58 0.7 -11.23 0.19 60 -13.58 1.50E-05 50 -0.3 +Anorthite -5.17 9.80E+04 58 1.2 -11.34 0.15 60 -13.58 1.50E-05 50 -0.3 +Bytownite -5.88 1.90E+04 58 1.1 -11.28 0.17 60 -13.58 1.50E-05 50 -0.3 +K-feldspar -10.36 5.00E-02 51.7 0.5 -12.48 1.10E-02 60 -20.78 1.20E-10 62 -0.8 # or Microcline +Labradorite -6.39 5.90E+03 58 1 -11.28 0.17 60 -13.58 1.50E-05 50 -0.3 +Oligoclase -9.33 6.8 58 0.4 -11.21 0.2 60 -13.58 1.50E-05 50 -0.3 +# Glass +Rhyolite -9.1 1.60E-03 36 0.5 0 0 0 -16.27 7.00E-08 52 -0.6 +# Mica # Also valid for +Annite -9.42 5.90E-07 18.2 0.5 -12.2 5.00E-09 22 -13.9 4.00E-10 25.5 -0.2 # Biotite, Phlogopite +Muscovite -11.1 1.26E-04 41.3 0.4 -12.1 6.31E-06 39 -14.5 3.16E-05 57 -0.2 +# Olivines +Fayalite -6.26 1.20E+06 70.4 0.4 0 0 0 -7.39 1.91E+03 60.9 0.2 +Forsterite -7.16 1.48E+05 70.4 0.4 0 0 0 -8.33 2.20E+02 60.9 0.2 +Larnite -3.61 5.25E+08 70.4 0.4 0 0 0 -4.75 8.25E+05 60.9 0.2 +# Pyroxenes +Augite -8.2 1.52E+06 81.8 0.7 -12.8 350 83 0 0 0 0 +Bronzite -9.8 9.50E-04 38.5 0.6 -11.7 7.60E-01 66.1 0 0 0 0 +Diopside -9.8 8.55E-05 32.7 0.3 -11.01 4.30E-05 43.9 0 0 0 0 +Enstatite -8.3 0.574 46.1 0.5 -11.9 6.30E+03 89.5 0 0 0 0 +# SiO2 polymorphs +Quartz -11.4 4.03E-04 45.6 0.3 0 0 0 -15 0.105 80 -0.4 # Cristobalite +SiO2(a) -10.6 4.56E-04 41.6 0.3 0 0 0 -14.2 3.53E-02 73 -0.4 + +# 2023, Table 1 Also valid for +Almandine -5.21 2.00E+05 60 1 -11.2 2.31E-04 43.2 -14.6 6.00E-08 42.3 -0.4 # Grossular +Analcime -3.3 5.00E+07 63 1 -11.3 1.00E-01 58.5 -14.3 7.50E-05 58 -0.4 # Nepheline +Andalusite -10.57 3.90E-01 60 0.15 -12.61 8.00E-03 43.2 -22.82 8.80E-15 42.3 -1.2 +Andradite -5.1 2.60E+05 60 1 -11.1 3.20E-04 43.2 0 0 0 0 +Antigorite -10.3 2.80E-06 27 0.25 -12.4 2.00E-08 27 0 0 0 0 # Chrysotile, Lizardite +Chabazite -6.56 2.21E-01 33.7 0.82 -11.55 1.56E-04 44.2 -12.05 4.94E-05 44.2 -0.2 # Laumontite, Leonhardite +Clinochlore -9.08 1.50E-04 30 0.74 -13 4.70E-11 15 -14.3 2.00E-12 15 -0.2 # Chamosite, Daphnite +Clinoptilolite -7.51 2.48E-02 33.7 0.82 -12.6 1.39E-05 44.2 -13.2 3.50E-06 44.2 -0.2 # Heulandite, Mordenite, Stilbite +Epidote -10.47 1.09 60 0.3 -11.9 5.13E-05 43.2 -16.3 1.40E-09 42.3 -0.4 # Zoisite +Glauconite -11.68 9.55E-07 32.3 0.37 -13.53 1.10E-07 37.5 0 0 0 0 +Illite -11.9 7.30E-04 50 0.55 -14.68 3.84E-03 70 -20.19 6.00E-08 74 -0.6 +Jadeite -6.68 25 46.1 0.5 -10.26 2.70E+05 89.5 0 0 0 0 +Kaolinite -12.3 2.85 73 0.45 -14.1 4.15E-03 67 -21.3 2.40E-11 61 -0.76 +Kyanite -11.1 1.15E-01 60 0.15 -13.5 1.00E-03 43.2 -21.6 1.50E-13 50 -1 +Mesolite -5.61 1.97E+00 33.7 0.82 -10.7 1.11E-03 44.2 -11 5.54E-04 44.2 -0.2 # Natrolite, Scolecite, Thomsonite +Montmorillonite -11.7 1.66E-03 50.8 0.55 -14.3 9.00E-10 30 -17.2 1.50E-09 48 -0.3 # Saponite, Smectite +Paragonite -11.9 7.30E-04 50 0.55 -14.68 3.84E-03 70 -20.19 6.00E-08 74 -0.6 +Prehnite -10.4 1.30E+03 77 0.35 -14 1 80 -12.8 15 80 -0.075 +Pyrophyllite -8.6 1.60E+04 73 0.7 -12.6 1.50E-01 67 -18.4 2.00E-08 61 -0.7 +Sepiolite -11 5.89E-03 50.2 0.25 -13.2 8.00E-07 40.7 0 0 0 0 # Palygorskite +Spodumene -5.38 4.90E+02 46.1 0.5 -8.95 5.40E+06 89.5 0 0 0 0 +Talc -11.1 4.42E-03 50.2 0.36 -12.9 1.56E-06 40.7 0 0 0 0 +Wollastonite -6.97 700 56 0.4 0 0 0 -7.81 200 52 0.15 +# +# Example RATES definitions for Albite +# +RATES +Albite_PK # Palandri and Kharaka, 2004 +5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END +20 rate = RATE_PK("Albite") +30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +40 SAVE area * rate * affinity * TIME +-end + +Albite_Svd # Sverdrup, 2019 +5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END +20 rate = RATE_SVD("Albite") +30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +40 SAVE area * rate * affinity * TIME +-end + +Albite_Hermanska # +5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END +20 rate = RATE_HERMANSKA("Albite") +30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +40 SAVE area * rate * affinity * TIME +-end +# +# Example RATES definitions for Quartz +# +RATES +Quartz_PK # Palandri and Kharaka, 2004 +5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END +20 rate = RATE_PK("Quartz") +30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +40 SAVE area * rate * affinity * TIME +-end + +Quartz_Svd # Sverdrup, 2019 +5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END +20 rate = RATE_SVD("Quartz") +30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +40 SAVE area * rate * affinity * TIME +-end + +Quartz_Hermanska # +5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END +20 rate = RATE_HERMANSKA("Quartz") +30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +40 SAVE area * rate * affinity * TIME +-end + +Quartz_Rimstidt_Barnes +#1 rem Specific rate k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol, Rimstidt and Barnes, 1980, GCA 44, 1683 +5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END +20 rate = 10^-(13.7 + 4700 * (1 / 298 - 1 / TK)) * (1 + 1500*tot("Na")) # salt correction, Dove and Rimstidt, MSA Rev. 29, 259 +30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +40 SAVE area * rate * affinity * TIME +-end + +END +# ============================================================================================= +#(a) means amorphous. (d) means disordered, or less crystalline. +#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), +#precipitated, indicates an initial precipitate that is less crystalline. +#Zn(OH)2(e) indicates a specific crystal form, epsilon. +# ============================================================================================= +# For the reaction aA + bB = cC + dD, +# with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B), +# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). +# Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin. +# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS. +# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are +# hard-coded in calc_PR(): +# kij CH4 CO2 H2S N2 +# H2O 0.49 0.19 0.19 0.49 +# ============================================================================================= +# The molar volumes of solids are entered with +# -Vm vm cm3/mol +# vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted. +# Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from +# Deer, Howie and Zussman, The rock-forming minerals, Longman. +# -------------------- +# Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich- +# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with +# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 +# The volume (cm3/mol) is +# Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) + +# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn) +# + z^2 / 2 * Av * f(I^0.5) +# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4 +# Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899). +# 41.84 transforms cal/bar/mol into cm3/mol. +# pb is pressure in bar. +# W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation, +# W is fitted on measured solution densities. +# z is charge of the solute species. +# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic). +# a0 is the ion-size parameter in the extended Debye-Hückel equation: +# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), +# a0 = -gamma x for cations, = 0 for anions. +# For details, consult ref. 1. +# ============================================================================================= +# The viscosity is calculated with a (modified) Jones-Dole equation: +# viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i) +# Parameters are for calculating the B and D terms: +# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 +# # b0 b1 b2 d1 d2 d3 tan +# z_i is absolute charge number, m_i is molality of i +# B_i = b0 + b1 exp(-b2 * tc) +# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions +# D_i = d1 + exp(-d2 tc) +# n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 · m_i)d^3 / (2 + fI), fI is an ionic strength term. +# For details, consult ref. 4. +# +# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. +# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725. +# ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113. +# ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp +# +# ============================================================================================= +# It remains the responsibility of the user to check the calculated results, for example with +# measured solubilities as a function of (P, T). diff --git a/pitzer.dat b/pitzer.dat index 4b40edcb..fa4ef2e8 100644 --- a/pitzer.dat +++ b/pitzer.dat @@ -29,20 +29,20 @@ Sr Sr+2 0 Sr 87.62 # redox-uncoupled gases Hdg Hdg 0 Hdg 2.016 # H2 gas Oxg Oxg 0 Oxg 32 # Oxygen gas -Mtg Mtg 0.0 Mtg 16.032 # CH4 gas -Sg H2Sg 0.0 H2Sg 32.064 # H2S gas +Mtg Mtg 0 Mtg 16.032 # CH4 gas +Sg H2Sg 0 H2Sg 32.064 # H2S gas Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES H+ = H+ -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 - -dw 9.31e-9 823 5.314 0 3.0 24.01 0 + -dw 9.31e-9 823 5.55 0 3.07 24.01 0 # Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif -# For SC, Dw(TK) *= (viscos_0_tc / viscos)^3.0 -# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5 in DHO eqn. +# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 3.07 for H+) +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm) # a3 = -10 ? ka = DH_B * a * mu^a2 in DHO. (Define a3 = -10.) # -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) @@ -946,29 +946,28 @@ SURFACE_SPECIES Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 -END -MEAN GAM -CaCl2 -CaSO4 -CaCO3 -Ca(OH)2 -MgCl2 -MgSO4 -MgCO3 -Mg(OH)2 -NaCl -Na2SO4 -NaHCO3 -Na2CO3 -NaOH -KCl -K2SO4 -KHCO3 -K2CO3 -KOH -HCl -H2SO4 -HBr +MEAN_GAMMAS +CaCl2 Ca+2 1 Cl- 2 +CaSO4 Ca+2 1 SO4-2 1 +CaCO3 Ca+2 1 CO3-2 1 +Ca(OH)2 Ca+2 1 OH- 2 +MgCl2 Mg+2 1 Cl- 2 +MgSO4 Mg+2 1 SO4-2 1 +MgCO3 Mg+2 1 CO3-2 1 +Mg(OH)2 Mg+2 1 OH- 2 +NaCl Na+ 1 Cl- 1 +Na2SO4 Na+ 2 SO4-2 1 +NaHCO3 Na+ 1 HCO3- 1 +Na2CO3 Na+ 2 CO3-2 1 +NaOH Na+ 1 OH- 1 +KCl K+ 1 Cl- 1 +K2SO4 K+ 2 SO4-2 1 +HCO3 K+ 1 HCO3- 1 +K2CO3 K+ 2 CO3-2 1 +KOH K+ 1 OH- 1 +HCl H+ 1 Cl- 1 +H2SO4 H+ 2 SO4-2 1 +HBr H+ 1 Br- 1 END